LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14645 6.30308 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.55219 -1671.0137 -1671.0137 2512.3709 -379.83007 0 100 -379.97223 -379.97223 -455.2436 -441.20327 -440.38732 -484.14022 -379.97223 0 200 -379.98856 -379.98856 34.384837 -3.5296055 82.276678 24.407438 -379.98856 0 300 -379.99081 -379.99081 -2.6955746 32.053576 -3.2449247 -36.895376 -379.99081 0 400 -380.39153 -380.39153 -230.69075 -1159.8051 1047.4425 -579.70971 -380.39153 0 500 -380.7383 -380.7383 -150.59235 -120.41296 -377.83514 46.471049 -380.7383 0 600 -380.78056 -380.78056 -207.53792 160.62496 -232.28062 -550.9581 -380.78056 0 700 -380.80831 -380.80831 88.744065 146.96678 151.56519 -32.299781 -380.80831 0 800 -380.8135 -380.8135 179.22326 80.247823 192.60764 264.81432 -380.8135 0 900 -380.81661 -380.81661 190.96455 335.25036 326.44012 -88.79684 -380.81661 0 1000 -380.81761 -380.81761 74.465845 61.46973 71.273484 90.654321 -380.81761 0 1100 -380.81882 -380.81882 -15.209592 -82.680012 46.978672 -9.9274346 -380.81882 0 1200 -380.82018 -380.82018 13.610168 11.910944 14.07498 14.844579 -380.82018 0 1300 -380.8213 -380.8213 -84.811297 -50.512091 -54.546958 -149.37484 -380.8213 0 1400 -380.82171 -380.82171 -8.634362 -15.937668 -18.025612 8.060194 -380.82171 0 1500 -380.82217 -380.82217 151.89098 117.31017 120.61771 217.74507 -380.82217 0 1600 -380.82236 -380.82236 -7.4802113 -2.3731415 -3.2879426 -16.77955 -380.82236 0 1700 -380.82238 -380.82238 6.9565348 7.8547867 -8.2180974 21.232915 -380.82238 0 1800 -380.8224 -380.8224 -4.4142154 -4.7417427 -3.1356013 -5.3653021 -380.8224 0 1900 -380.82241 -380.82241 -3.1149015 -3.8394564 4.1225896 -9.6278377 -380.82241 0 2000 -380.82241 -380.82241 -0.09739999 -0.38727182 -1.2555139 1.3505858 -380.82241 0 2100 -380.82241 -380.82241 1.1229729 1.1647032 -0.83659982 3.0408154 -380.82241 0 2200 -380.82242 -380.82242 -0.11781532 -0.96035281 1.3696579 -0.76275102 -380.82242 0 2300 -380.82242 -380.82242 0.51551068 -0.0027406681 0.30071221 1.2485605 -380.82242 0 2400 -380.82242 -380.82242 0.37697619 0.61713695 0.22696967 0.28682196 -380.82242 0 2500 -380.82242 -380.82242 0.53130072 0.21398244 0.6542637 0.72565601 -380.82242 0 2600 -380.82242 -380.82242 0.19688873 0.66376017 -0.033933006 -0.039160974 -380.82242 0 2700 -380.82242 -380.82242 -0.5249643 0.0020853781 -0.22896814 -1.3480101 -380.82242 0 2800 -380.82242 -380.82242 -0.05637328 -0.21339434 0.34710277 -0.30282826 -380.82242 0 2900 -380.82242 -380.82242 -0.1508946 -0.41976249 -0.21889289 0.18597158 -380.82242 0 3000 -380.82242 -380.82242 -0.0013348894 -0.023782093 -0.079196137 0.098973562 -380.82242 0 3100 -380.82242 -380.82242 0.10921259 0.21594651 -0.070848753 0.18254003 -380.82242 0 3200 -380.82242 -380.82242 0.053270517 0.046436628 0.05443129 0.058943633 -380.82242 0 3300 -380.82242 -380.82242 -0.018584089 -0.01612773 -0.015208146 -0.02441639 -380.82242 0 3400 -380.82242 -380.82242 -1.3084872e-05 -0.00023600953 0.0001400294 5.6725513e-05 -380.82242 0 3500 -380.82242 -380.82242 4.1646481e-06 1.0181135e-05 1.4769933e-05 -1.2457124e-05 -380.82242 0 3600 -380.82242 -380.82242 -1.5946182e-06 2.7295098e-06 -4.2815236e-06 -3.2318409e-06 -380.82242 0 3700 -380.82242 -380.82242 2.5435265e-09 -1.6729659e-06 1.3425856e-06 3.3801094e-07 -380.82242 0 3800 -380.82242 -380.82242 1.8306838e-08 -4.2066269e-09 3.8476813e-08 2.0650329e-08 -380.82242 0 3900 -380.82242 -380.82242 1.4270513e-08 4.9192097e-08 7.3045755e-09 -1.3685134e-08 -380.82242 0 4000 -380.82242 -380.82242 -4.4205657e-09 -6.3941042e-09 -5.8214903e-09 -1.0461024e-09 -380.82242 0 4066 -380.82242 -380.82242 -2.8881128e-09 1.6936545e-09 -1.1277586e-09 -9.2302342e-09 -380.82242 0 Loop time of 4.91172 on 1 procs for 4066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.830070548 -380.822418779 -380.822418779 Force two-norm initial, final = 3.17832 9.42782e-12 Force max component initial, final = 2.19154 8.05312e-12 Final line search alpha, max atom move = 1 8.05312e-12 Iterations, force evaluations = 4066 8131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6682 | 3.6682 | 3.6682 | 0.0 | 74.68 Neigh | 0.66825 | 0.66825 | 0.66825 | 0.0 | 13.61 Comm | 0.17374 | 0.17374 | 0.17374 | 0.0 | 3.54 Output | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4007 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1349 Dangerous builds = 858 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4066 -380.76281 -380.76281 8.4827351 -3712.5237 3522.1042 215.86765 -380.76281 0 4100 -380.78375 -380.78375 -37.04926 -38.247296 -41.747441 -31.153043 -380.78375 0 4200 -380.78491 -380.78491 -92.022911 -86.156639 -83.452656 -106.45944 -380.78491 0 4300 -380.78516 -380.78516 75.883848 144.60235 65.990978 17.058217 -380.78516 0 4400 -380.78527 -380.78527 -22.667167 7.7503185 -11.799922 -63.951898 -380.78527 0 4500 -380.78533 -380.78533 -1.7368144 -2.5489564 -2.3789503 -0.28253658 -380.78533 0 4600 -380.78548 -380.78548 -15.230288 -13.333807 -21.35758 -10.999477 -380.78548 0 4700 -380.78551 -380.78551 4.375449 -2.7304371 9.3626715 6.4941126 -380.78551 0 4800 -380.78553 -380.78553 0.12317115 0.81030921 0.14715875 -0.58795451 -380.78553 0 4900 -380.78553 -380.78553 0.13728845 1.6473736 -0.76196497 -0.47354326 -380.78553 0 5000 -380.78553 -380.78553 -2.3737158 -0.75794115 -7.9653054 1.6020991 -380.78553 0 5100 -380.78553 -380.78553 1.4689744 1.7866387 1.4875299 1.1327546 -380.78553 0 5200 -380.78553 -380.78553 0.22053281 0.093343425 0.55516948 0.01308554 -380.78553 0 5300 -380.78553 -380.78553 0.41562509 0.51441029 0.10959346 0.62287153 -380.78553 0 5400 -380.78553 -380.78553 0.1107416 0.075445642 0.24164515 0.015133995 -380.78553 0 5500 -380.78553 -380.78553 0.19247472 0.08156763 0.50662691 -0.010770392 -380.78553 0 5600 -380.78553 -380.78553 -0.46230063 -0.047116531 -0.70421677 -0.63556858 -380.78553 0 5700 -380.78553 -380.78553 0.018363535 -0.0497294 0.015809106 0.089010898 -380.78553 0 5800 -380.78553 -380.78553 -0.042038232 -0.16003251 -0.041166259 0.075084069 -380.78553 0 5900 -380.78553 -380.78553 -0.0024713618 -0.0024533347 -0.00244729 -0.0025134608 -380.78553 0 6000 -380.78553 -380.78553 1.8847298e-06 0.0013506307 -0.0014509705 0.00010599396 -380.78553 0 6100 -380.78553 -380.78553 -1.1102008e-06 -6.4345492e-06 4.5983712e-06 -1.4944245e-06 -380.78553 0 6200 -380.78553 -380.78553 3.3885938e-07 -2.2329413e-07 -1.6883433e-07 1.4087066e-06 -380.78553 0 6300 -380.78553 -380.78553 8.2057433e-07 2.680545e-06 1.8196542e-06 -2.0384762e-06 -380.78553 0 6400 -380.78553 -380.78553 5.7187928e-09 5.4903616e-09 -2.8992574e-09 1.4565274e-08 -380.78553 0 6500 -380.78553 -380.78553 -2.4364818e-09 9.7220605e-09 1.3309442e-08 -3.0340948e-08 -380.78553 0 6600 -380.78553 -380.78553 1.0872834e-08 7.8116335e-09 -4.1396913e-08 6.620378e-08 -380.78553 0 6650 -380.78553 -380.78553 3.7279023e-10 -2.099086e-10 -6.8583137e-10 2.0141107e-09 -380.78553 0 Loop time of 2.98801 on 1 procs for 2584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762806507 -380.785534446 -380.785534446 Force two-norm initial, final = 4.47403 2.56004e-12 Force max component initial, final = 3.23948 1.7571e-12 Final line search alpha, max atom move = 1 1.7571e-12 Iterations, force evaluations = 2584 5168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4174 | 2.4174 | 2.4174 | 0.0 | 80.90 Neigh | 0.21488 | 0.21488 | 0.21488 | 0.0 | 7.19 Comm | 0.09442 | 0.09442 | 0.09442 | 0.0 | 3.16 Output | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2607 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 398 Dangerous builds = 269 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -380.78553 -380.78553 3.871888e-10 -2.0573429e-10 -6.531968e-10 2.0204975e-09 -380.78553 0 6700 -380.78553 -380.78553 -7.9099543e-11 -5.7047855e-10 8.1759679e-10 -4.8441686e-10 -380.78553 0 6716 -380.78553 -380.78553 -3.1924906e-10 -2.6421918e-09 -5.1767461e-10 2.2021193e-09 -380.78553 0 Loop time of 0.0699761 on 1 procs for 66 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 = -380.785534446 -380.785534446 -380.785534446 Force two-norm initial, final = 2.19791e-12 3.20035e-12 Force max component initial, final = 1.76284e-12 2.30526e-12 Final line search alpha, max atom move = 1 2.30526e-12 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060724 | 0.060724 | 0.060724 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 3.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.007064 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 6716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -380.7731 -380.7731 94.031426 -289.10772 482.00018 89.201818 -380.7731 0 6800 -380.77323 -380.77323 -2.3217937 -3.467474 -4.0804377 0.58253044 -380.77323 0 6900 -380.77324 -380.77324 0.27177055 5.6089617 1.1199829 -5.913633 -380.77324 0 7000 -380.77324 -380.77324 1.8972182 2.589851 0.63478404 2.4670194 -380.77324 0 7100 -380.77324 -380.77324 -0.17554101 -0.31016159 -0.098277582 -0.11818387 -380.77324 0 7200 -380.77324 -380.77324 8.0890287e-06 8.7058218e-05 -0.00013350188 7.0710745e-05 -380.77324 0 7267 -380.77324 -380.77324 0.00021064445 0.00023406227 0.00020354606 0.00019432501 -380.77324 0 Loop time of 0.562461 on 1 procs for 551 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 = -380.773102351 -380.773241361 -380.773241361 Force two-norm initial, final = 0.496753 3.21335e-07 Force max component initial, final = 0.420535 2.04285e-07 Final line search alpha, max atom move = 1 2.04285e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48824 | 0.48824 | 0.48824 | 0.0 | 86.81 Neigh | 0.0036452 | 0.0036452 | 0.0036452 | 0.0 | 0.65 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 2.93 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.05339 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 7267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7267 -380.73779 -380.73779 267.76845 -21.267157 561.60126 262.97123 -380.73779 0 7300 -380.73801 -380.73801 0.54504563 -3.4720142 -2.7363305 7.8434816 -380.73801 0 7400 -380.73802 -380.73802 0.48415391 -0.61706895 -0.82278854 2.8923192 -380.73802 0 7500 -380.73803 -380.73803 1.670059 0.34338944 1.5662011 3.1005865 -380.73803 0 7600 -380.73803 -380.73803 0.57316208 1.5284299 0.40903439 -0.21797809 -380.73803 0 7700 -380.73803 -380.73803 0.0074433239 -0.033199138 0.1049993 -0.049470187 -380.73803 0 7800 -380.73803 -380.73803 1.8995263e-05 -0.0061054703 0.00029235194 0.0058701042 -380.73803 0 7823 -380.73803 -380.73803 -0.013042087 -0.020273256 -0.0078411434 -0.011011861 -380.73803 0 Loop time of 0.580942 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.737788818 -380.738026459 -380.738026459 Force two-norm initial, final = 0.542539 2.72542e-05 Force max component initial, final = 0.490018 1.76953e-05 Final line search alpha, max atom move = 1 1.76953e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.488 | 0.488 | 0.488 | 0.0 | 84.00 Neigh | 0.019665 | 0.019665 | 0.019665 | 0.0 | 3.39 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 3.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.11 Other | | 0.05441 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 7823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7823 -380.68424 -380.68424 389.34246 155.40706 583.06653 429.5538 -380.68424 0 7900 -380.68481 -380.68481 -3.4521083 -14.879554 -9.2881078 13.811337 -380.68481 0 8000 -380.68481 -380.68481 -0.44099598 0.14115182 -3.3224307 1.858291 -380.68481 0 8100 -380.68481 -380.68481 -0.021613024 -0.035810408 -0.031530091 0.0025014257 -380.68481 0 8200 -380.68481 -380.68481 -4.8487719e-06 -0.00014258183 -0.00012671096 0.00025474647 -380.68481 0 8300 -380.68481 -380.68481 -9.1162013e-09 -1.0650965e-08 -9.4574899e-09 -7.2401495e-09 -380.68481 0 8400 -380.68481 -380.68481 -5.6673285e-09 2.2733441e-09 -6.5523354e-09 -1.2722994e-08 -380.68481 0 8418 -380.68481 -380.68481 -2.3892705e-08 -2.6009601e-08 -8.5103511e-09 -3.7158163e-08 -380.68481 0 Loop time of 0.615142 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.684239513 -380.684810193 -380.684810193 Force two-norm initial, final = 0.649891 4.1844e-11 Force max component initial, final = 0.508842 3.24331e-11 Final line search alpha, max atom move = 1 3.24331e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52231 | 0.52231 | 0.52231 | 0.0 | 84.91 Neigh | 0.016891 | 0.016891 | 0.016891 | 0.0 | 2.75 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 2.98 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.05688 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -380.62121 -380.62121 405.68247 125.02103 529.84259 562.18379 -380.62121 0 8500 -380.62235 -380.62235 33.998362 23.891089 37.244337 40.85966 -380.62235 0 8600 -380.62236 -380.62236 0.24458516 -1.0736613 -0.30395831 2.1113751 -380.62236 0 8700 -380.62236 -380.62236 0.020556235 -0.067847026 -0.045277925 0.17479366 -380.62236 0 8726 -380.62236 -380.62236 0.005865337 0.12803488 -0.07837017 -0.032068695 -380.62236 0 Loop time of 0.35815 on 1 procs for 308 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 = -380.621211835 -380.622360971 -380.622360971 Force two-norm initial, final = 0.690746 0.000134705 Force max component initial, final = 0.490754 0.00011181 Final line search alpha, max atom move = 1 0.00011181 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27061 | 0.27061 | 0.27061 | 0.0 | 75.56 Neigh | 0.045891 | 0.045891 | 0.045891 | 0.0 | 12.81 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 3.35 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.09 Other | | 0.02926 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 83 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 : 8726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8726 -380.55675 -380.55675 223.48003 -271.01094 411.71942 529.7316 -380.55675 0 8800 -380.55788 -380.55788 12.005381 -3.8299948 15.002039 24.844098 -380.55788 0 8900 -380.55791 -380.55791 -0.057104734 0.0067124411 -0.085457817 -0.092568825 -380.55791 0 9000 -380.55791 -380.55791 -0.0076618046 -0.0048810452 0.0069707812 -0.02507515 -380.55791 0 9100 -380.55791 -380.55791 0.00014473303 -0.0014538064 -1.4939859e-05 0.0019029454 -380.55791 0 9200 -380.55791 -380.55791 1.8693387e-08 -8.7046587e-08 1.1553121e-07 2.7595538e-08 -380.55791 0 9284 -380.55791 -380.55791 -4.2139993e-09 -8.6967598e-09 7.0588039e-10 -4.6511184e-09 -380.55791 0 Loop time of 0.630821 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.556754006 -380.557905283 -380.557905283 Force two-norm initial, final = 0.63944 1.03085e-11 Force max component initial, final = 0.462564 7.5975e-12 Final line search alpha, max atom move = 1 7.5975e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50824 | 0.50824 | 0.50824 | 0.0 | 80.57 Neigh | 0.045434 | 0.045434 | 0.045434 | 0.0 | 7.20 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 3.17 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.11 Other | | 0.05635 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9284 -380.49486 -380.49486 57.074958 -548.31239 290.56897 428.9683 -380.49486 0 9300 -380.49556 -380.49556 -3.627943 3.5437232 -8.2755105 -6.1520418 -380.49556 0 9400 -380.4957 -380.4957 -0.92240793 -1.069835 -0.39158192 -1.3058069 -380.4957 0 9500 -380.4957 -380.4957 -0.91287396 -0.83884924 -0.27436953 -1.6254031 -380.4957 0 9600 -380.4957 -380.4957 -0.015828684 -0.56915283 0.32429107 0.19737571 -380.4957 0 9700 -380.4957 -380.4957 -0.00030736782 -0.00014125945 -0.0005052385 -0.00027560553 -380.4957 0 9800 -380.4957 -380.4957 -1.487034e-06 -1.4320114e-06 -1.4257511e-06 -1.6033396e-06 -380.4957 0 9865 -380.4957 -380.4957 4.4538989e-08 -6.2610744e-08 1.079677e-08 1.8543094e-07 -380.4957 0 Loop time of 0.638021 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494859842 -380.495703481 -380.495703481 Force two-norm initial, final = 0.663188 1.72115e-10 Force max component initial, final = 0.478876 1.61916e-10 Final line search alpha, max atom move = 1 1.61916e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53707 | 0.53707 | 0.53707 | 0.0 | 84.18 Neigh | 0.023567 | 0.023567 | 0.023567 | 0.0 | 3.69 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 3.01 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.05746 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 9865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9865 -380.44424 -380.44424 13.963475 -476.89894 183.3692 335.42017 -380.44424 0 9900 -380.4447 -380.4447 -66.909551 -58.072454 -84.905188 -57.75101 -380.4447 0 10000 -380.44477 -380.44477 -3.2364122 0.12312452 -4.4296094 -5.4027519 -380.44477 0 10100 -380.44477 -380.44477 -0.012159412 1.6175091 -2.0190122 0.36502491 -380.44477 0 10200 -380.44477 -380.44477 0.20169274 -1.0540572 1.7295442 -0.070408808 -380.44477 0 10300 -380.44477 -380.44477 -0.010462345 -0.012599573 -0.029684904 0.010897443 -380.44477 0 10400 -380.44477 -380.44477 -0.002424413 -0.00022046856 -0.0044453791 -0.0026073914 -380.44477 0 10449 -380.44477 -380.44477 0.00026320911 -0.00025651848 0.00071725341 0.00032889242 -380.44477 0 Loop time of 0.67307 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.444239952 -380.44476835 -380.44476835 Force two-norm initial, final = 0.536824 1.00223e-06 Force max component initial, final = 0.416538 6.26428e-07 Final line search alpha, max atom move = 1 6.26428e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55719 | 0.55719 | 0.55719 | 0.0 | 82.78 Neigh | 0.035638 | 0.035638 | 0.035638 | 0.0 | 5.29 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 2.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.05935 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 10449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10449 -380.41467 -380.41467 5.6850197 -263.638 73.210778 207.48228 -380.41467 0 10500 -380.41484 -380.41484 -0.97462865 0.53216803 9.2567273 -12.712781 -380.41484 0 10600 -380.41485 -380.41485 5.0853505 5.6867286 0.74246172 8.8268612 -380.41485 0 10700 -380.41486 -380.41486 -2.7263208 -3.9702782 -2.3702647 -1.8384195 -380.41486 0 10800 -380.41486 -380.41486 -0.036292729 -0.1424087 -0.2682038 0.30173432 -380.41486 0 10900 -380.41486 -380.41486 -0.0095957324 -0.029016392 0.019836137 -0.019606941 -380.41486 0 10985 -380.41486 -380.41486 0.0021980374 0.0049842885 -0.0028417868 0.0044516103 -380.41486 0 Loop time of 0.585259 on 1 procs for 536 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 = -380.41466573 -380.414857285 -380.414857285 Force two-norm initial, final = 0.301619 6.63877e-06 Force max component initial, final = 0.230281 4.35448e-06 Final line search alpha, max atom move = 1 4.35448e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49243 | 0.49243 | 0.49243 | 0.0 | 84.14 Neigh | 0.023371 | 0.023371 | 0.023371 | 0.0 | 3.99 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 2.94 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.09 Other | | 0.0516 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10985 -380.41151 -380.41151 -8.0823416 -17.251814 -40.934737 33.939526 -380.41151 0 11000 -380.41153 -380.41153 -22.487931 -30.490782 -19.598429 -17.374583 -380.41153 0 11100 -380.41154 -380.41154 -0.65929513 -0.84228876 -0.72304224 -0.41255438 -380.41154 0 11200 -380.41154 -380.41154 -0.54949955 -0.67734196 0.20278241 -1.1739391 -380.41154 0 11300 -380.41154 -380.41154 0.20297653 0.34059837 -0.35750078 0.62583199 -380.41154 0 11400 -380.41154 -380.41154 0.0002311807 -0.00075307238 0.0036616192 -0.0022150047 -380.41154 0 11500 -380.41154 -380.41154 0.00074154567 0.00071310672 0.00077980262 0.00073172766 -380.41154 0 11600 -380.41154 -380.41154 7.9919087e-07 -8.5512693e-07 1.9171662e-06 1.3355334e-06 -380.41154 0 11621 -380.41154 -380.41154 1.3983948e-07 1.4176665e-07 1.4295136e-07 1.3480043e-07 -380.41154 0 Loop time of 0.658612 on 1 procs for 636 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 = -380.411513703 -380.41154376 -380.41154376 Force two-norm initial, final = 0.0508482 2.30488e-10 Force max component initial, final = 0.0357566 1.24871e-10 Final line search alpha, max atom move = 1 1.24871e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57196 | 0.57196 | 0.57196 | 0.0 | 86.84 Neigh | 0.0068507 | 0.0068507 | 0.0068507 | 0.0 | 1.04 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 2.85 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.06024 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11621 -380.43425 -380.43425 -37.435786 217.67663 -157.76379 -172.2202 -380.43425 0 11700 -380.43446 -380.43446 6.1797861 8.902672 -2.6011254 12.237812 -380.43446 0 11800 -380.43447 -380.43447 -2.7113824 -4.8821937 -1.7264111 -1.5255423 -380.43447 0 11900 -380.43447 -380.43447 -2.8456082 -3.1020993 -3.3855041 -2.0492211 -380.43447 0 12000 -380.43447 -380.43447 0.053041538 0.085124906 0.10377016 -0.029770447 -380.43447 0 12100 -380.43447 -380.43447 1.8063072e-05 2.3420125e-05 0.00030605074 -0.00027528165 -380.43447 0 12200 -380.43447 -380.43447 -0.00016913951 -0.00010990999 -0.00020615067 -0.00019135788 -380.43447 0 12300 -380.43447 -380.43447 1.2514795e-07 -8.3710097e-07 7.7187817e-07 4.4066665e-07 -380.43447 0 12400 -380.43447 -380.43447 1.3768825e-07 1.7821246e-07 2.2259637e-07 1.2255923e-08 -380.43447 0 12500 -380.43447 -380.43447 1.0115504e-08 2.9751216e-09 1.67556e-08 1.0615789e-08 -380.43447 0 12591 -380.43447 -380.43447 2.0897573e-09 -4.2494215e-09 5.793912e-09 4.7247813e-09 -380.43447 0 Loop time of 1.04644 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434253916 -380.434468497 -380.434468497 Force two-norm initial, final = 0.281884 8.10981e-12 Force max component initial, final = 0.19014 5.06112e-12 Final line search alpha, max atom move = 1 5.06112e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90793 | 0.90793 | 0.90793 | 0.0 | 86.76 Neigh | 0.013321 | 0.013321 | 0.013321 | 0.0 | 1.27 Comm | 0.029623 | 0.029623 | 0.029623 | 0.0 | 2.83 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.10 Other | | 0.09437 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12591 -380.47721 -380.47721 -93.085522 383.70894 -275.5944 -387.37111 -380.47721 0 12600 -380.47766 -380.47766 19.471362 5.1093218 65.072959 -11.768194 -380.47766 0 12700 -380.47789 -380.47789 -10.393717 -7.8766267 -13.932392 -9.3721317 -380.47789 0 12800 -380.4779 -380.4779 2.2658277 1.6595737 6.7726682 -1.6347589 -380.4779 0 12900 -380.4779 -380.4779 -0.58679301 -0.67070238 -0.42710442 -0.66257223 -380.4779 0 13000 -380.4779 -380.4779 -0.10107961 -0.21128182 -0.28425957 0.19230256 -380.4779 0 13100 -380.4779 -380.4779 4.2839053e-05 0.00059394453 0.00055153053 -0.0010169579 -380.4779 0 13200 -380.4779 -380.4779 2.3713708e-06 2.3061684e-05 -0.00011792662 0.00010197905 -380.4779 0 13300 -380.4779 -380.4779 6.1906935e-08 4.8587297e-08 5.4991224e-08 8.2142282e-08 -380.4779 0 13396 -380.4779 -380.4779 -9.948435e-09 -2.8101682e-08 1.7664575e-08 -1.9408198e-08 -380.4779 0 Loop time of 0.915304 on 1 procs for 805 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 = -380.477213637 -380.477901907 -380.477901907 Force two-norm initial, final = 0.538411 3.39826e-11 Force max component initial, final = 0.33835 2.45365e-11 Final line search alpha, max atom move = 1 2.45365e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75164 | 0.75164 | 0.75164 | 0.0 | 82.12 Neigh | 0.055717 | 0.055717 | 0.055717 | 0.0 | 6.09 Comm | 0.027578 | 0.027578 | 0.027578 | 0.0 | 3.01 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.07941 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 13396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13396 -380.53246 -380.53246 -229.17851 315.74988 -402.19723 -601.08818 -380.53246 0 13400 -380.5327 -380.5327 -294.17906 -249.61897 -98.553631 -534.36459 -380.5327 0 13500 -380.53375 -380.53375 -1.2075187 4.1346471 -1.2044229 -6.5527802 -380.53375 0 13600 -380.53376 -380.53376 0.21385992 0.25746233 0.71898638 -0.33486893 -380.53376 0 13700 -380.53376 -380.53376 0.062935062 0.046082063 0.073637107 0.069086015 -380.53376 0 13800 -380.53376 -380.53376 0.0079592565 -0.0020346292 0.0067906941 0.019121705 -380.53376 0 13900 -380.53376 -380.53376 2.1605851e-07 7.0554095e-08 2.4644598e-07 3.3117547e-07 -380.53376 0 14000 -380.53376 -380.53376 1.5188418e-09 8.6980236e-08 -1.5012553e-07 6.7701817e-08 -380.53376 0 14085 -380.53376 -380.53376 3.5331967e-09 3.5223793e-09 8.309675e-09 -1.2324642e-09 -380.53376 0 Loop time of 0.737728 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532461008 -380.533758597 -380.533758597 Force two-norm initial, final = 0.696895 9.15661e-12 Force max component initial, final = 0.524969 7.25722e-12 Final line search alpha, max atom move = 1 7.25722e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62396 | 0.62396 | 0.62396 | 0.0 | 84.58 Neigh | 0.027315 | 0.027315 | 0.027315 | 0.0 | 3.70 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.92 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.06402 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 14085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14085 -380.59477 -380.59477 -445.28356 -39.227548 -540.59105 -756.03207 -380.59477 0 14100 -380.59614 -380.59614 49.853307 56.705179 85.056768 7.7979736 -380.59614 0 14200 -380.59647 -380.59647 -4.1804743 -6.0145298 -4.8205878 -1.7063053 -380.59647 0 14300 -380.59648 -380.59648 1.4007619 6.153133 -0.87321239 -1.0776348 -380.59648 0 14400 -380.59648 -380.59648 -0.00042409184 0.00106398 -0.0018008512 -0.00053540431 -380.59648 0 14500 -380.59648 -380.59648 1.1648078e-07 -4.7786973e-08 2.1684226e-07 1.8038705e-07 -380.59648 0 14574 -380.59648 -380.59648 -9.2819888e-09 -1.4420714e-08 -1.1718497e-08 -1.7067561e-09 -380.59648 0 Loop time of 0.627336 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 = -380.594771837 -380.596479934 -380.596479934 Force two-norm initial, final = 0.82233 1.70903e-11 Force max component initial, final = 0.66017 1.25869e-11 Final line search alpha, max atom move = 1 1.25869e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48096 | 0.48096 | 0.48096 | 0.0 | 76.67 Neigh | 0.073837 | 0.073837 | 0.073837 | 0.0 | 11.77 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 3.25 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05144 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 135 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 : 14574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14574 -380.65702 -380.65702 -465.688 -113.08783 -633.48629 -650.48989 -380.65702 0 14600 -380.65798 -380.65798 40.786406 -25.868422 34.147914 114.07973 -380.65798 0 14700 -380.65808 -380.65808 -0.059315252 1.2637265 3.349288 -4.7909602 -380.65808 0 14800 -380.65808 -380.65808 -0.039932387 -0.39899736 -0.24256137 0.52176157 -380.65808 0 14900 -380.65808 -380.65808 0.057056723 0.049258204 0.053615512 0.068296453 -380.65808 0 15000 -380.65808 -380.65808 0.0023907606 0.0015077873 0.0032804738 0.0023840208 -380.65808 0 15100 -380.65808 -380.65808 -3.424514e-10 5.744235e-08 9.371284e-09 -6.7840988e-08 -380.65808 0 15187 -380.65808 -380.65808 4.0122547e-10 -2.1733078e-09 6.9940888e-09 -3.6171046e-09 -380.65808 0 Loop time of 0.673814 on 1 procs for 613 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.657017766 -380.658077668 -380.658077668 Force two-norm initial, final = 0.805126 8.10185e-12 Force max component initial, final = 0.567836 6.10507e-12 Final line search alpha, max atom move = 1 6.10507e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56841 | 0.56841 | 0.56841 | 0.0 | 84.36 Neigh | 0.026997 | 0.026997 | 0.026997 | 0.0 | 4.01 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 2.93 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.09 Other | | 0.05793 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15187 -380.70496 -380.70496 -331.39748 76.029353 -653.12437 -417.09744 -380.70496 0 15200 -380.70533 -380.70533 -17.080406 -94.51474 39.954814 3.3187089 -380.70533 0 15300 -380.7054 -380.7054 -1.2597145 0.088413807 -1.0983925 -2.7691649 -380.7054 0 15400 -380.7054 -380.7054 -0.077818419 -0.7864903 0.10461836 0.44841668 -380.7054 0 15500 -380.7054 -380.7054 0.0027931176 0.0012384383 0.013539859 -0.0063989442 -380.7054 0 15600 -380.7054 -380.7054 5.444902e-05 0.00020350116 -6.2165249e-05 2.2011151e-05 -380.7054 0 15700 -380.7054 -380.7054 -1.8099858e-08 -1.5656274e-08 -1.8067735e-08 -2.0575566e-08 -380.7054 0 15742 -380.7054 -380.7054 2.6570708e-09 2.8352974e-09 1.2401851e-09 3.89573e-09 -380.7054 0 Loop time of 0.632679 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.704962677 -380.705400752 -380.705400752 Force two-norm initial, final = 0.681815 6.27671e-12 Force max component initial, final = 0.569968 3.39933e-12 Final line search alpha, max atom move = 1 3.39933e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5297 | 0.5297 | 0.5297 | 0.0 | 83.72 Neigh | 0.028158 | 0.028158 | 0.028158 | 0.0 | 4.45 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 2.95 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05548 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 15742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15742 -380.72848 -380.72848 -155.18809 329.41242 -607.44466 -187.53204 -380.72848 0 15800 -380.72871 -380.72871 -0.96473397 0.35395822 -0.18516502 -3.0629951 -380.72871 0 15900 -380.72872 -380.72872 0.26730818 0.58512174 0.43651645 -0.21971364 -380.72872 0 16000 -380.72872 -380.72872 0.81297012 0.44223243 0.96806566 1.0286123 -380.72872 0 16100 -380.72872 -380.72872 0.016205492 0.13098386 -0.074867499 -0.0074998839 -380.72872 0 16180 -380.72872 -380.72872 -0.0076410845 0.01208441 -0.043887173 0.00887951 -380.72872 0 Loop time of 0.497999 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.728484949 -380.728716642 -380.728716642 Force two-norm initial, final = 0.625244 5.09407e-05 Force max component initial, final = 0.529996 3.8303e-05 Final line search alpha, max atom move = 1 3.8303e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43008 | 0.43008 | 0.43008 | 0.0 | 86.36 Neigh | 0.0075314 | 0.0075314 | 0.0075314 | 0.0 | 1.51 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.95 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.04518 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 16180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16180 -380.72292 -380.72292 30.298269 570.01459 -519.25737 40.137593 -380.72292 0 16200 -380.72315 -380.72315 -5.5400579 -6.5192935 -2.0917847 -8.0090954 -380.72315 0 16300 -380.72315 -380.72315 -4.3201004 -3.57022 -2.7042455 -6.6858358 -380.72315 0 16400 -380.72315 -380.72315 -1.1473819 -3.3342156 -1.4930848 1.3851547 -380.72315 0 16500 -380.72315 -380.72315 -1.476114 -0.99071554 -1.0929146 -2.344712 -380.72315 0 16600 -380.72315 -380.72315 0.027898444 0.014500509 0.044123868 0.025070954 -380.72315 0 16700 -380.72315 -380.72315 7.50627e-05 8.4880736e-06 0.0001384998 7.8200228e-05 -380.72315 0 16800 -380.72315 -380.72315 4.1937564e-08 9.5540054e-08 -5.522581e-09 3.5795219e-08 -380.72315 0 16900 -380.72315 -380.72315 2.9075887e-09 2.2501478e-09 3.3864688e-09 3.0861496e-09 -380.72315 0 16924 -380.72315 -380.72315 -6.0552931e-09 -5.314419e-09 -7.8578016e-09 -4.9936588e-09 -380.72315 0 Loop time of 0.837219 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.722924132 -380.723153072 -380.723153072 Force two-norm initial, final = 0.673759 9.69414e-12 Force max component initial, final = 0.497291 6.85829e-12 Final line search alpha, max atom move = 1 6.85829e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7305 | 0.7305 | 0.7305 | 0.0 | 87.25 Neigh | 0.0063572 | 0.0063572 | 0.0063572 | 0.0 | 0.76 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 2.82 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.09 Other | | 0.07582 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 16924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16924 -380.68638 -380.68638 185.79131 717.3321 -415.45803 255.49985 -380.68638 0 17000 -380.68673 -380.68673 5.8890731 6.9367799 -3.5532484 14.283688 -380.68673 0 17100 -380.68673 -380.68673 0.50402342 0.48073908 0.57000245 0.46132874 -380.68673 0 17200 -380.68673 -380.68673 -0.44856181 0.034440712 -0.41471354 -0.9654126 -380.68673 0 17300 -380.68673 -380.68673 0.0048108289 0.020924208 0.024082207 -0.030573928 -380.68673 0 17330 -380.68673 -380.68673 -3.0291635e-06 5.1323607e-05 -4.9656938e-05 -1.075416e-05 -380.68673 0 Loop time of 0.443582 on 1 procs for 406 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.686382709 -380.686731107 -380.686731107 Force two-norm initial, final = 0.757466 1.57949e-07 Force max component initial, final = 0.625825 4.47607e-08 Final line search alpha, max atom move = 1 4.47607e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 85.36 Neigh | 0.012905 | 0.012905 | 0.012905 | 0.0 | 2.91 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 2.85 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.0389 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17330 -380.61827 -380.61827 270.73023 707.79445 -318.82877 423.22501 -380.61827 0 17400 -380.61878 -380.61878 -16.433172 -3.1163607 -30.744207 -15.438949 -380.61878 0 17500 -380.6188 -380.6188 2.652997 -0.94868747 1.7309583 7.1767203 -380.6188 0 17600 -380.6188 -380.6188 -0.03565358 -0.021164147 -0.06407178 -0.021724812 -380.6188 0 17700 -380.6188 -380.6188 0.028343304 0.023915181 0.027981656 0.033133074 -380.6188 0 17800 -380.6188 -380.6188 7.1012364e-06 6.4168603e-06 6.0613748e-06 8.8254742e-06 -380.6188 0 17900 -380.6188 -380.6188 -1.4759473e-09 -5.0186645e-09 -8.9268338e-10 1.483506e-09 -380.6188 0 17980 -380.6188 -380.6188 4.7749592e-10 1.5290072e-09 -1.7088485e-09 1.6123291e-09 -380.6188 0 Loop time of 0.750038 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.618273146 -380.618795746 -380.618795746 Force two-norm initial, final = 0.77333 3.45391e-12 Force max component initial, final = 0.617576 1.49184e-12 Final line search alpha, max atom move = 1 1.49184e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63431 | 0.63431 | 0.63431 | 0.0 | 84.57 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 3.51 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 2.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.06679 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17980 -380.51928 -380.51928 280.99229 565.09741 -242.49893 520.37839 -380.51928 0 18000 -380.5199 -380.5199 136.38147 99.41436 151.70392 158.02612 -380.5199 0 18100 -380.52001 -380.52001 -0.32050114 0.49149309 -1.2200468 -0.23294966 -380.52001 0 18200 -380.52001 -380.52001 0.357394 0.92247483 0.64347483 -0.49376766 -380.52001 0 18300 -380.52001 -380.52001 0.034032177 0.072244811 0.035428597 -0.0055768758 -380.52001 0 18400 -380.52001 -380.52001 -0.024264503 -0.021506896 -0.024790036 -0.026496576 -380.52001 0 18500 -380.52001 -380.52001 -3.2421414e-06 2.2867513e-05 1.9120094e-05 -5.1714031e-05 -380.52001 0 18600 -380.52001 -380.52001 -7.6472147e-06 -5.2301536e-06 -9.5073395e-06 -8.2041511e-06 -380.52001 0 18700 -380.52001 -380.52001 -1.0939108e-08 -6.8012138e-09 -1.5509754e-08 -1.0506356e-08 -380.52001 0 18800 -380.52001 -380.52001 -4.3825201e-08 -2.4967401e-08 -3.0002193e-08 -7.6506009e-08 -380.52001 0 18818 -380.52001 -380.52001 1.0723295e-08 8.2981401e-09 -3.379784e-09 2.725153e-08 -380.52001 0 Loop time of 0.972562 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.519276692 -380.520012017 -380.520012017 Force two-norm initial, final = 0.707074 2.52851e-11 Force max component initial, final = 0.493153 2.37822e-11 Final line search alpha, max atom move = 1 2.37822e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8273 | 0.8273 | 0.8273 | 0.0 | 85.06 Neigh | 0.029871 | 0.029871 | 0.029871 | 0.0 | 3.07 Comm | 0.027801 | 0.027801 | 0.027801 | 0.0 | 2.86 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.10 Other | | 0.08645 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18818 -380.39213 -380.39213 226.38705 302.58339 -198.3249 574.90265 -380.39213 0 18900 -380.39324 -380.39324 -11.598346 -6.3847879 -9.4130383 -18.99721 -380.39324 0 19000 -380.39324 -380.39324 1.5276775 0.10640486 1.1585013 3.3181264 -380.39324 0 19100 -380.39324 -380.39324 1.0462031 1.0246699 1.2771226 0.83681692 -380.39324 0 19200 -380.39324 -380.39324 -0.00051709002 0.10066417 -0.10933287 0.0071174265 -380.39324 0 19300 -380.39324 -380.39324 -1.9887324e-05 -0.0025455369 -0.0015544906 0.0040403655 -380.39324 0 19321 -380.39324 -380.39324 4.2000974e-05 5.2643758e-05 5.2039648e-05 2.1319516e-05 -380.39324 0 Loop time of 0.581776 on 1 procs for 503 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 = -380.392134311 -380.393243645 -380.393243645 Force two-norm initial, final = 0.601815 3.19531e-07 Force max component initial, final = 0.501806 6.01544e-08 Final line search alpha, max atom move = 1 6.01544e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47002 | 0.47002 | 0.47002 | 0.0 | 80.79 Neigh | 0.04374 | 0.04374 | 0.04374 | 0.0 | 7.52 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 3.11 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.09 Other | | 0.0493 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 19321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19321 -380.24109 -380.24109 106.27325 -100.69619 -205.48319 624.99913 -380.24109 0 19400 -380.24292 -380.24292 -21.756542 -39.595819 -19.990699 -5.6831098 -380.24292 0 19500 -380.24295 -380.24295 -2.5333053 1.3548027 -0.024099931 -8.9306186 -380.24295 0 19600 -380.24296 -380.24296 -2.6488512 -1.972242 -2.5730227 -3.4012889 -380.24296 0 19700 -380.24296 -380.24296 0.022162841 0.023069702 0.0045605314 0.038858289 -380.24296 0 19779 -380.24296 -380.24296 3.7481779e-05 4.6388181e-05 7.3094985e-05 -7.0378288e-06 -380.24296 0 Loop time of 0.609827 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241086924 -380.242956409 -380.242956409 Force two-norm initial, final = 0.59681 2.38603e-07 Force max component initial, final = 0.545631 7.83774e-08 Final line search alpha, max atom move = 1 7.83774e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45025 | 0.45025 | 0.45025 | 0.0 | 73.83 Neigh | 0.091109 | 0.091109 | 0.091109 | 0.0 | 14.94 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 3.36 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.0474 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 19779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19779 -380.07194 -380.07194 27.94155 -416.12496 -183.7368 683.68642 -380.07194 0 19800 -380.07464 -380.07464 -31.359019 -32.434987 18.476887 -80.118956 -380.07464 0 19900 -380.07499 -380.07499 3.0599485 -30.715817 20.0214 19.874262 -380.07499 0 20000 -380.07508 -380.07508 -11.709586 -14.42702 -11.376849 -9.3248892 -380.07508 0 20100 -380.07509 -380.07509 1.1417334 1.6540259 -0.67883771 2.4500119 -380.07509 0 20200 -380.07509 -380.07509 0.044105041 0.087151125 0.048419749 -0.0032557519 -380.07509 0 20300 -380.07509 -380.07509 -0.00028536651 -0.0021064543 0.0030978035 -0.0018474487 -380.07509 0 20400 -380.07509 -380.07509 -9.6077796e-05 -8.3560963e-05 -0.00011339437 -9.1278059e-05 -380.07509 0 20500 -380.07509 -380.07509 5.9081426e-09 6.4977658e-08 1.1338465e-07 -1.6063788e-07 -380.07509 0 20565 -380.07509 -380.07509 -2.4686061e-08 -2.6333335e-08 -4.5836284e-08 -1.8885652e-09 -380.07509 0 Loop time of 1.02062 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.071942123 -380.075094437 -380.075094437 Force two-norm initial, final = 0.737562 5.00721e-11 Force max component initial, final = 0.596949 4.00274e-11 Final line search alpha, max atom move = 1 4.00274e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80143 | 0.80143 | 0.80143 | 0.0 | 78.52 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 9.80 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 3.18 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.09 Other | | 0.08565 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20565 -379.8949 -379.8949 61.483553 -469.32416 -78.112399 731.88722 -379.8949 0 20600 -379.89915 -379.89915 12.898023 -2.0266865 -33.475594 74.196349 -379.89915 0 20700 -379.89963 -379.89963 -17.415578 -11.319045 -24.921796 -16.005893 -379.89963 0 20800 -379.89965 -379.89965 -1.248347 -1.8303397 -0.66631953 -1.2483817 -379.89965 0 20900 -379.89965 -379.89965 -0.13608599 0.22184369 -1.3783335 0.74823184 -379.89965 0 21000 -379.89965 -379.89965 -0.077352713 0.42889297 0.1842444 -0.84519551 -379.89965 0 21100 -379.89965 -379.89965 -0.036962361 0.20438047 0.061089265 -0.37635682 -379.89965 0 21200 -379.89965 -379.89965 -0.010840462 0.53437373 -0.10678935 -0.46010577 -379.89965 0 21300 -379.89965 -379.89965 0.25598853 0.11328205 0.38928531 0.26539824 -379.89965 0 21400 -379.89965 -379.89965 0.014273037 0.030593338 0.00068872546 0.011537047 -379.89965 0 21500 -379.89965 -379.89965 0.0005345604 0.00061375251 0.00041928381 0.00057064489 -379.89965 0 21600 -379.89965 -379.89965 0.00041584597 0.00030290146 0.00041874902 0.00052588741 -379.89965 0 21700 -379.89965 -379.89965 1.8259039e-08 3.4669065e-09 1.2485873e-07 -7.3548523e-08 -379.89965 0 21800 -379.89965 -379.89965 -1.3427261e-08 -3.5508634e-08 -2.8316755e-09 -1.9414747e-09 -379.89965 0 21900 -379.89965 -379.89965 2.2721154e-09 1.1090421e-08 -3.6666746e-09 -6.0739982e-10 -379.89965 0 21905 -379.89965 -379.89965 -2.1032091e-09 1.831547e-09 5.4272788e-09 -1.3568453e-08 -379.89965 0 Loop time of 1.55798 on 1 procs for 1340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.894900484 -379.899650632 -379.899650632 Force two-norm initial, final = 0.79016 1.35136e-11 Force max component initial, final = 0.639138 1.18455e-11 Final line search alpha, max atom move = 1 1.18455e-11 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 85.04 Neigh | 0.049465 | 0.049465 | 0.049465 | 0.0 | 3.17 Comm | 0.0445 | 0.0445 | 0.0445 | 0.0 | 2.86 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.09 Other | | 0.1373 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 21905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21905 -379.72255 -379.72255 131.54998 -378.07209 32.167718 740.55431 -379.72255 0 22000 -379.72852 -379.72852 -59.560522 -83.181167 -29.168882 -66.331516 -379.72852 0 22100 -379.72855 -379.72855 -6.016058 -3.344679 -5.7946028 -8.9088922 -379.72855 0 22200 -379.72855 -379.72855 -0.33356743 -0.51151983 -0.58988484 0.10070239 -379.72855 0 22300 -379.72855 -379.72855 -0.073617167 -0.0038998627 -0.11094508 -0.10600656 -379.72855 0 22400 -379.72855 -379.72855 -0.19112008 -0.29806708 -0.15473803 -0.12055512 -379.72855 0 22500 -379.72855 -379.72855 -0.0091490762 -0.012459453 -0.0080517254 -0.0069360501 -379.72855 0 22542 -379.72855 -379.72855 -0.00098529486 -0.0012765491 -0.00047124767 -0.0012080878 -379.72855 0 Loop time of 0.75535 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722552199 -379.728546378 -379.728546378 Force two-norm initial, final = 0.762102 1.92748e-06 Force max component initial, final = 0.646894 1.11603e-06 Final line search alpha, max atom move = 1 1.11603e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61725 | 0.61725 | 0.61725 | 0.0 | 81.72 Neigh | 0.04969 | 0.04969 | 0.04969 | 0.0 | 6.58 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 3.02 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06477 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22542 -379.56546 -379.56546 177.64369 -253.63301 74.78525 711.77882 -379.56546 0 22600 -379.57152 -379.57152 79.448225 62.61695 107.88558 67.842143 -379.57152 0 22700 -379.57172 -379.57172 2.7224027 -1.8756175 2.7816945 7.2611312 -379.57172 0 22800 -379.57172 -379.57172 -1.2736598 -1.5523774 -1.2963981 -0.97220392 -379.57172 0 22900 -379.57172 -379.57172 0.098638043 -0.10663979 0.13615244 0.26640148 -379.57172 0 23000 -379.57172 -379.57172 0.021665808 0.095857437 0.053764562 -0.084624574 -379.57172 0 23100 -379.57172 -379.57172 0.038537074 -0.058228625 -0.20796014 0.38179999 -379.57172 0 23200 -379.57172 -379.57172 -0.060813581 -0.053652908 -0.061403686 -0.067384149 -379.57172 0 23300 -379.57172 -379.57172 -0.012938275 -0.016775231 -0.019660619 -0.0023789764 -379.57172 0 23400 -379.57172 -379.57172 -9.8457657e-06 -1.0470537e-05 -1.5820538e-05 -3.2462218e-06 -379.57172 0 23500 -379.57172 -379.57172 -2.7009628e-07 -4.0357116e-07 -1.9080789e-07 -2.1590979e-07 -379.57172 0 23536 -379.57172 -379.57172 -2.2148223e-08 1.9820473e-08 -5.3336006e-08 -3.2929137e-08 -379.57172 0 Loop time of 1.17241 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 = -379.565463356 -379.571722322 -379.571722322 Force two-norm initial, final = 0.701834 6.50444e-11 Force max component initial, final = 0.62203 4.66251e-11 Final line search alpha, max atom move = 1 4.66251e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96448 | 0.96448 | 0.96448 | 0.0 | 82.26 Neigh | 0.070591 | 0.070591 | 0.070591 | 0.0 | 6.02 Comm | 0.035188 | 0.035188 | 0.035188 | 0.0 | 3.00 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.09 Other | | 0.1008 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 135 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 : 23536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23536 -379.42989 -379.42989 170.07224 -160.51973 5.1528078 665.58363 -379.42989 0 23600 -379.43514 -379.43514 -38.13885 -13.423708 -9.0113942 -91.981448 -379.43514 0 23700 -379.43534 -379.43534 10.892034 13.715313 12.919927 6.0408615 -379.43534 0 23800 -379.43535 -379.43535 0.13538481 3.7814201 2.5732539 -5.9485196 -379.43535 0 23900 -379.43535 -379.43535 -1.0249274 -0.93304541 -0.85115739 -1.2905793 -379.43535 0 24000 -379.43535 -379.43535 0.34923298 0.39540686 0.14373972 0.50855236 -379.43535 0 24100 -379.43535 -379.43535 -0.0054396175 -0.0080857572 -0.0083264318 9.3336539e-05 -379.43535 0 24144 -379.43535 -379.43535 -6.3876619e-05 -0.00026781239 -9.2454128e-05 0.00016863666 -379.43535 0 Loop time of 0.787392 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.429888615 -379.435352909 -379.435352909 Force two-norm initial, final = 0.632969 5.2559e-07 Force max component initial, final = 0.581966 2.34333e-07 Final line search alpha, max atom move = 1 2.34333e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 73.56 Neigh | 0.12048 | 0.12048 | 0.12048 | 0.0 | 15.30 Comm | 0.02642 | 0.02642 | 0.02642 | 0.0 | 3.36 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.08 Other | | 0.06052 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 223 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24144 -379.31808 -379.31808 118.06268 -131.49285 -134.85094 620.53183 -379.31808 0 24200 -379.32197 -379.32197 23.42424 -16.541135 41.635317 45.178538 -379.32197 0 24300 -379.32229 -379.32229 -11.077952 -6.1311941 -11.841712 -15.260951 -379.32229 0 24400 -379.3223 -379.3223 2.6253685 2.3513852 5.3547791 0.16994112 -379.3223 0 24500 -379.3223 -379.3223 0.10498817 0.41240912 -0.16108876 0.063644143 -379.3223 0 24600 -379.3223 -379.3223 0.018408218 0.041378904 0.0086321916 0.0052135591 -379.3223 0 24700 -379.3223 -379.3223 0.0015509568 0.00050766303 0.0033253026 0.00081990473 -379.3223 0 24800 -379.3223 -379.3223 4.0025777e-05 8.0775426e-05 1.8006404e-05 2.1295502e-05 -379.3223 0 24900 -379.3223 -379.3223 -2.7965975e-08 -5.8558599e-08 -4.2565051e-09 -2.1082822e-08 -379.3223 0 25000 -379.3223 -379.3223 -6.1704002e-09 -5.6422999e-09 -8.2425075e-09 -4.6263931e-09 -379.3223 0 25030 -379.3223 -379.3223 -6.325316e-10 -4.6345017e-11 3.8237686e-10 -2.2336266e-09 -379.3223 0 Loop time of 1.04487 on 1 procs for 886 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 = -379.318080741 -379.322297659 -379.322297659 Force two-norm initial, final = 0.59141 2.46249e-12 Force max component initial, final = 0.542855 1.95376e-12 Final line search alpha, max atom move = 1 1.95376e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86902 | 0.86902 | 0.86902 | 0.0 | 83.17 Neigh | 0.051973 | 0.051973 | 0.051973 | 0.0 | 4.97 Comm | 0.031141 | 0.031141 | 0.031141 | 0.0 | 2.98 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.09 Other | | 0.09157 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 25030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25030 -379.23068 -379.23068 50.616368 -207.58753 -216.79337 576.23001 -379.23068 0 25100 -379.23357 -379.23357 5.894741 8.778817 4.8839311 4.0214749 -379.23357 0 25200 -379.23361 -379.23361 5.3509874 11.841454 -7.6393056 11.850814 -379.23361 0 25300 -379.23362 -379.23362 0.3456336 -0.65953013 1.239122 0.45730889 -379.23362 0 25400 -379.23362 -379.23362 -0.1372576 -0.12098308 -0.14856019 -0.14222954 -379.23362 0 25500 -379.23362 -379.23362 0.016138991 0.019528883 0.016357035 0.012531054 -379.23362 0 25600 -379.23362 -379.23362 -0.00026527895 -0.00020043603 -0.0002816345 -0.00031376632 -379.23362 0 Loop time of 0.647217 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.230679229 -379.233618623 -379.233618623 Force two-norm initial, final = 0.582028 4.46357e-07 Force max component initial, final = 0.504329 2.74559e-07 Final line search alpha, max atom move = 1 2.74559e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54078 | 0.54078 | 0.54078 | 0.0 | 83.55 Neigh | 0.031035 | 0.031035 | 0.031035 | 0.0 | 4.80 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 2.92 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.05579 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25600 -379.16592 -379.16592 -76.544809 -455.10461 -235.07556 460.54575 -379.16592 0 25700 -379.16724 -379.16724 5.6906789 -21.779619 32.061276 6.7903793 -379.16724 0 25800 -379.16731 -379.16731 -2.8568354 -9.5546018 5.0522443 -4.0681486 -379.16731 0 25900 -379.16733 -379.16733 1.8681387 0.31054594 3.0326537 2.2612164 -379.16733 0 26000 -379.16733 -379.16733 -0.018382237 0.045572403 0.055490747 -0.15620986 -379.16733 0 26100 -379.16733 -379.16733 -0.0099521859 -0.011591255 -0.029054897 0.010789595 -379.16733 0 26200 -379.16733 -379.16733 -0.013376532 0.013593146 -0.014114327 -0.039608416 -379.16733 0 26300 -379.16733 -379.16733 -0.026050599 -0.040027664 -0.006984005 -0.031140129 -379.16733 0 26400 -379.16733 -379.16733 0.00019728528 0.00027844844 0.00011619326 0.00019721414 -379.16733 0 26500 -379.16733 -379.16733 -1.4062017e-07 -3.5467184e-07 -1.3683989e-07 6.965124e-08 -379.16733 0 26598 -379.16733 -379.16733 1.0785831e-09 2.0479298e-09 -9.1505817e-10 2.1028776e-09 -379.16733 0 Loop time of 1.12298 on 1 procs for 998 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165918236 -379.167325404 -379.167325404 Force two-norm initial, final = 0.60752 5.50574e-12 Force max component initial, final = 0.403225 1.84059e-12 Final line search alpha, max atom move = 1 1.84059e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93672 | 0.93672 | 0.93672 | 0.0 | 83.41 Neigh | 0.054162 | 0.054162 | 0.054162 | 0.0 | 4.82 Comm | 0.033246 | 0.033246 | 0.033246 | 0.0 | 2.96 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.09 Other | | 0.09765 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26598 -379.12004 -379.12004 -151.33688 -563.99742 -203.67196 313.65872 -379.12004 0 26600 -379.12015 -379.12015 -25.413277 -53.242482 4.0077539 -27.005103 -379.12015 0 26700 -379.12055 -379.12055 18.265227 11.29026 31.304831 12.200591 -379.12055 0 26800 -379.12056 -379.12056 1.0315957 -1.7440278 1.6794736 3.1593415 -379.12056 0 26900 -379.12056 -379.12056 -0.8781236 -0.94935733 -0.79327154 -0.89174194 -379.12056 0 27000 -379.12056 -379.12056 -0.033472588 -0.066210324 -0.047673407 0.013465967 -379.12056 0 27100 -379.12056 -379.12056 -1.685662e-05 0.000131239 -0.00012392513 -5.7883739e-05 -379.12056 0 27200 -379.12056 -379.12056 -6.117625e-08 -5.2628743e-07 1.1949248e-06 -8.5216609e-07 -379.12056 0 27300 -379.12056 -379.12056 1.957452e-08 3.3745078e-08 2.5745571e-08 -7.6708969e-10 -379.12056 0 27400 -379.12056 -379.12056 1.5967055e-09 6.485181e-09 -4.6908566e-09 2.9957921e-09 -379.12056 0 27411 -379.12056 -379.12056 6.3134485e-10 2.0630912e-09 -3.6354131e-10 1.9448464e-10 -379.12056 0 Loop time of 0.948565 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.120038509 -379.120562239 -379.120562239 Force two-norm initial, final = 0.593641 2.62981e-12 Force max component initial, final = 0.493879 1.80717e-12 Final line search alpha, max atom move = 1 1.80717e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78443 | 0.78443 | 0.78443 | 0.0 | 82.70 Neigh | 0.050976 | 0.050976 | 0.050976 | 0.0 | 5.37 Comm | 0.028375 | 0.028375 | 0.028375 | 0.0 | 2.99 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.08375 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 27411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27411 -379.09421 -379.09421 -110.12694 -372.36697 -132.80709 174.79324 -379.09421 0 27500 -379.09437 -379.09437 0.3743608 2.1121257 -0.47182278 -0.51722055 -379.09437 0 27600 -379.09437 -379.09437 2.0457692 3.4019356 2.4492504 0.28612148 -379.09437 0 27700 -379.09437 -379.09437 0.498791 0.29746213 0.84041599 0.35849487 -379.09437 0 27800 -379.09438 -379.09438 0.033306988 0.028738691 0.035137386 0.036044886 -379.09438 0 27900 -379.09438 -379.09438 -0.00014079818 0.00066049848 -0.00025887106 -0.00082402198 -379.09438 0 28000 -379.09438 -379.09438 -1.5564743e-05 -9.9628008e-06 -1.9696668e-05 -1.7034761e-05 -379.09438 0 28100 -379.09438 -379.09438 -1.6339151e-07 2.1136249e-08 -1.6678081e-07 -3.4452998e-07 -379.09438 0 28200 -379.09438 -379.09438 -5.0936307e-09 3.5778725e-09 -2.3729592e-08 4.870827e-09 -379.09438 0 28210 -379.09438 -379.09438 -6.1732035e-09 6.0465098e-09 -1.6177846e-08 -8.388274e-09 -379.09438 0 Loop time of 0.905498 on 1 procs for 799 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 = -379.094208581 -379.094375097 -379.094375097 Force two-norm initial, final = 0.378957 1.73355e-11 Force max component initial, final = 0.326076 1.41665e-11 Final line search alpha, max atom move = 1 1.41665e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76755 | 0.76755 | 0.76755 | 0.0 | 84.77 Neigh | 0.0283 | 0.0283 | 0.0283 | 0.0 | 3.13 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 2.94 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.09 Other | | 0.082 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 28210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28210 -379.09073 -379.09073 -17.394707 -37.191831 -36.091716 21.099426 -379.09073 0 28300 -379.09076 -379.09076 7.6893099 6.0091825 12.654352 4.4043946 -379.09076 0 28400 -379.09077 -379.09077 -0.91356114 -0.84884004 -1.4649575 -0.42688585 -379.09077 0 28500 -379.09077 -379.09077 -0.30702645 -0.083749064 0.34216851 -1.1794988 -379.09077 0 28600 -379.09077 -379.09077 0.30932677 1.0302941 -0.135544 0.033230231 -379.09077 0 28700 -379.09077 -379.09077 0.0096790648 0.033176867 0.016604624 -0.020744296 -379.09077 0 28800 -379.09077 -379.09077 0.00014519176 0.00054889986 7.0353414e-05 -0.00018367801 -379.09077 0 28900 -379.09077 -379.09077 2.3940279e-06 8.7073681e-06 -9.7416633e-07 -5.5111817e-07 -379.09077 0 29000 -379.09077 -379.09077 -5.4314466e-08 -9.1277578e-08 -5.7437494e-08 -1.4228326e-08 -379.09077 0 29100 -379.09077 -379.09077 -3.2546123e-08 -2.7785577e-08 -3.4353471e-08 -3.5499321e-08 -379.09077 0 29150 -379.09077 -379.09077 1.9075727e-10 8.0069224e-10 5.8643724e-10 -8.1485768e-10 -379.09077 0 Loop time of 1.06097 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.090732895 -379.090767197 -379.090767197 Force two-norm initial, final = 0.0498748 2.60767e-12 Force max component initial, final = 0.0325676 7.13523e-13 Final line search alpha, max atom move = 1 7.13523e-13 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90397 | 0.90397 | 0.90397 | 0.0 | 85.20 Neigh | 0.02767 | 0.02767 | 0.02767 | 0.0 | 2.61 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 2.94 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.10 Other | | 0.09695 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29150 -379.11007 -379.11007 71.504971 309.7512 63.56469 -158.80098 -379.11007 0 29200 -379.11021 -379.11021 -17.045331 -24.335889 -11.079545 -15.720558 -379.11021 0 29300 -379.11022 -379.11022 -3.7330659 -7.4934003 3.3760437 -7.081841 -379.11022 0 29400 -379.11022 -379.11022 3.1730758 4.1055175 2.0289236 3.3847864 -379.11022 0 29500 -379.11022 -379.11022 -0.60198253 0.94571576 -1.5135674 -1.238096 -379.11022 0 29600 -379.11022 -379.11022 -0.040806139 -0.079416401 0.32804335 -0.37104536 -379.11022 0 29700 -379.11022 -379.11022 -0.51041993 -0.40971199 -0.4483175 -0.67323031 -379.11022 0 29800 -379.11022 -379.11022 0.021399013 0.057336426 -0.085757284 0.092617896 -379.11022 0 29900 -379.11022 -379.11022 0.0025519754 -0.0077027883 0.002006878 0.013351837 -379.11022 0 30000 -379.11022 -379.11022 0.00033577773 0.00026046802 0.00039967783 0.00034718733 -379.11022 0 30100 -379.11022 -379.11022 7.9511969e-07 9.6867998e-07 5.2108813e-07 8.9559096e-07 -379.11022 0 30200 -379.11022 -379.11022 -2.4402477e-08 -1.4385518e-08 -6.1630204e-08 2.8082906e-09 -379.11022 0 30297 -379.11022 -379.11022 -3.6698722e-10 8.0684164e-09 -7.8265455e-09 -1.3428326e-09 -379.11022 0 Loop time of 1.25539 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.110072776 -379.110224972 -379.110224972 Force two-norm initial, final = 0.310382 1.0211e-11 Force max component initial, final = 0.271237 7.06399e-12 Final line search alpha, max atom move = 1 7.06399e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 86.46 Neigh | 0.018392 | 0.018392 | 0.018392 | 0.0 | 1.47 Comm | 0.035902 | 0.035902 | 0.035902 | 0.0 | 2.86 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.10 Other | | 0.1142 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30297 -379.15106 -379.15106 107.35642 541.46119 143.31949 -362.71142 -379.15106 0 30300 -379.15117 -379.15117 13.569463 20.881585 29.825605 -9.9988 -379.15117 0 30400 -379.15166 -379.15166 2.9891966 12.4776 -5.0643973 1.5543873 -379.15166 0 30500 -379.15167 -379.15167 2.3714453 3.6290616 -6.5961907 10.081465 -379.15167 0 30600 -379.15168 -379.15168 1.870533 0.8682414 2.5739032 2.1694545 -379.15168 0 30700 -379.15168 -379.15168 -0.47564724 -0.24189137 -0.53824959 -0.64680077 -379.15168 0 30800 -379.15168 -379.15168 -0.0017554465 0.010122263 -0.0099370082 -0.0054515941 -379.15168 0 30900 -379.15168 -379.15168 -0.003221133 0.0076975855 -0.016377627 -0.00098335762 -379.15168 0 31000 -379.15168 -379.15168 1.4105733e-05 9.3225324e-05 -0.00013284488 8.1936752e-05 -379.15168 0 31100 -379.15168 -379.15168 1.8775232e-05 1.9091254e-05 1.7910448e-05 1.9323993e-05 -379.15168 0 31200 -379.15168 -379.15168 -7.1875087e-09 -3.1578765e-08 1.9465982e-08 -9.4497425e-09 -379.15168 0 31300 -379.15168 -379.15168 -4.2430577e-09 1.2032902e-08 5.0509943e-09 -2.9813069e-08 -379.15168 0 31357 -379.15168 -379.15168 2.0240793e-10 -1.2123216e-09 2.8513243e-09 -1.0317789e-09 -379.15168 0 Loop time of 1.18131 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.151055231 -379.151678387 -379.151678387 Force two-norm initial, final = 0.585562 3.13418e-12 Force max component initial, final = 0.474139 2.49672e-12 Final line search alpha, max atom move = 1 2.49672e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98002 | 0.98002 | 0.98002 | 0.0 | 82.96 Neigh | 0.060469 | 0.060469 | 0.060469 | 0.0 | 5.12 Comm | 0.035555 | 0.035555 | 0.035555 | 0.0 | 3.01 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.09 Other | | 0.104 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 123 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 : 31357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31357 -379.2129 -379.2129 33.131587 508.8838 189.55179 -599.04084 -379.2129 0 31400 -379.21446 -379.21446 -47.578943 -50.324591 5.5317175 -97.943956 -379.21446 0 31500 -379.21475 -379.21475 -15.057362 -14.103713 -14.565004 -16.503368 -379.21475 0 31600 -379.21475 -379.21475 4.8007073 1.0514418 9.8279999 3.5226801 -379.21475 0 31700 -379.21476 -379.21476 1.3326401 2.9730269 0.058664845 0.96622865 -379.21476 0 31800 -379.21476 -379.21476 0.36567604 0.45918635 0.12725025 0.5105915 -379.21476 0 31900 -379.21476 -379.21476 0.024887027 -0.015284417 0.10470339 -0.014757888 -379.21476 0 32000 -379.21476 -379.21476 0.084320102 0.11496839 0.045417232 0.092574681 -379.21476 0 32100 -379.21476 -379.21476 9.006678e-05 0.0014337073 0.0018503988 -0.0030139058 -379.21476 0 32200 -379.21476 -379.21476 -2.3134131e-07 -1.7525741e-07 -3.1636487e-07 -2.0240164e-07 -379.21476 0 32300 -379.21476 -379.21476 2.3398547e-09 5.6088354e-10 4.6588187e-09 1.799862e-09 -379.21476 0 32375 -379.21476 -379.21476 2.8167109e-09 5.4463736e-09 -1.5805467e-09 4.5843058e-09 -379.21476 0 Loop time of 1.20737 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212903161 -379.21475621 -379.21475621 Force two-norm initial, final = 0.71184 7.41397e-12 Force max component initial, final = 0.524537 4.76661e-12 Final line search alpha, max atom move = 1 4.76661e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99927 | 0.99927 | 0.99927 | 0.0 | 82.76 Neigh | 0.062281 | 0.062281 | 0.062281 | 0.0 | 5.16 Comm | 0.036267 | 0.036267 | 0.036267 | 0.0 | 3.00 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.09 Other | | 0.1082 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 108 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32375 -379.29961 -379.29961 -149.49751 208.31219 199.01205 -855.81677 -379.29961 0 32400 -379.30305 -379.30305 -53.305245 -5.216114 -145.00342 -9.6961986 -379.30305 0 32500 -379.30385 -379.30385 12.626344 35.244852 20.006883 -17.372703 -379.30385 0 32600 -379.30386 -379.30386 -1.5629991 -1.3934768 -2.1244547 -1.1710657 -379.30386 0 32700 -379.30386 -379.30386 0.34146993 -0.032079885 -0.13158353 1.1880732 -379.30386 0 32800 -379.30386 -379.30386 0.0081841125 0.0049909958 0.0068025172 0.012758825 -379.30386 0 32900 -379.30386 -379.30386 3.2809563e-05 3.1237363e-05 3.9027454e-05 2.816387e-05 -379.30386 0 33000 -379.30386 -379.30386 3.8006978e-07 6.611977e-07 4.2704881e-07 5.1962831e-08 -379.30386 0 33100 -379.30386 -379.30386 5.149838e-09 2.9569582e-08 -1.5948722e-08 1.8286536e-09 -379.30386 0 33148 -379.30386 -379.30386 1.9622408e-10 2.6634469e-09 -5.0046423e-10 -1.5743104e-09 -379.30386 0 Loop time of 0.919618 on 1 procs for 773 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 = -379.299612404 -379.303863752 -379.303863752 Force two-norm initial, final = 0.801184 3.66656e-12 Force max component initial, final = 0.749222 2.33037e-12 Final line search alpha, max atom move = 1 2.33037e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74695 | 0.74695 | 0.74695 | 0.0 | 81.22 Neigh | 0.061801 | 0.061801 | 0.061801 | 0.0 | 6.72 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 3.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.08115 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33148 -379.41769 -379.41769 -264.18779 34.898513 165.51273 -992.9746 -379.41769 0 33200 -379.42328 -379.42328 -8.0273632 -17.606367 -39.781237 33.305515 -379.42328 0 33300 -379.42359 -379.42359 -34.45207 -34.229032 -50.206554 -18.920624 -379.42359 0 33400 -379.42359 -379.42359 -0.089726155 -1.678585 -0.8531886 2.2625951 -379.42359 0 33500 -379.4236 -379.4236 0.010267839 0.0072461176 0.019597716 0.0039596828 -379.4236 0 33525 -379.4236 -379.4236 -0.0077168296 -0.0053318884 -0.010094973 -0.0077236277 -379.4236 0 Loop time of 0.487137 on 1 procs for 377 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 = -379.417688787 -379.423595392 -379.423595392 Force two-norm initial, final = 0.899445 1.38572e-05 Force max component initial, final = 0.868905 8.82784e-06 Final line search alpha, max atom move = 1 8.82784e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36303 | 0.36303 | 0.36303 | 0.0 | 74.52 Neigh | 0.067398 | 0.067398 | 0.067398 | 0.0 | 13.84 Comm | 0.016478 | 0.016478 | 0.016478 | 0.0 | 3.38 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.09 Other | | 0.03972 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33525 -379.56588 -379.56588 -298.31674 46.791893 64.131762 -1005.8739 -379.56588 0 33600 -379.57202 -379.57202 10.524282 -35.038303 20.30974 46.301408 -379.57202 0 33700 -379.57213 -379.57213 1.6622257 5.2230912 -0.3994401 0.16302591 -379.57213 0 33800 -379.57213 -379.57213 1.1661859 -1.0104024 0.89230014 3.6166599 -379.57213 0 33900 -379.57213 -379.57213 0.64702583 2.0622654 -1.202854 1.0816661 -379.57213 0 34000 -379.57213 -379.57213 -0.0013106951 -0.0035960681 0.0028884832 -0.0032245004 -379.57213 0 34100 -379.57213 -379.57213 0.00019763505 0.00022007128 0.00031811612 5.4717746e-05 -379.57213 0 34132 -379.57213 -379.57213 4.755325e-05 5.7974011e-05 -9.5378951e-05 0.00018006469 -379.57213 0 Loop time of 0.704691 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 = -379.565884745 -379.572134917 -379.572134917 Force two-norm initial, final = 0.908351 2.80905e-07 Force max component initial, final = 0.879736 1.57504e-07 Final line search alpha, max atom move = 1 1.57504e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57729 | 0.57729 | 0.57729 | 0.0 | 81.92 Neigh | 0.041994 | 0.041994 | 0.041994 | 0.0 | 5.96 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 3.09 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.06277 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 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 : 34132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34132 -379.7369 -379.7369 -283.84787 153.05854 -46.669854 -957.93229 -379.7369 0 34200 -379.74277 -379.74277 -5.3979047 -13.678295 -7.3826637 4.8672443 -379.74277 0 34300 -379.7429 -379.7429 -0.85367257 -1.8786068 -1.2231865 0.54077565 -379.7429 0 34400 -379.7429 -379.7429 0.61357184 1.1583564 0.10137243 0.5809867 -379.7429 0 34500 -379.7429 -379.7429 0.10159707 -0.0023334367 0.043560387 0.26356425 -379.7429 0 34600 -379.7429 -379.7429 -0.00071993021 -0.098330319 0.037066849 0.059103679 -379.7429 0 34700 -379.7429 -379.7429 0.00081313383 -0.039490219 0.12955828 -0.087628657 -379.7429 0 34800 -379.7429 -379.7429 0.018541056 0.013563397 0.017005057 0.025054713 -379.7429 0 34900 -379.7429 -379.7429 -5.2608484e-05 -3.3312973e-05 -4.9461694e-05 -7.5050787e-05 -379.7429 0 35000 -379.7429 -379.7429 8.2571236e-08 8.8585995e-08 1.5817293e-08 1.4331042e-07 -379.7429 0 35052 -379.7429 -379.7429 -2.4857663e-09 -4.1191334e-09 6.0005943e-10 -3.9382249e-09 -379.7429 0 Loop time of 1.03425 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.736902604 -379.742903429 -379.742903429 Force two-norm initial, final = 0.881777 7.38231e-12 Force max component initial, final = 0.837419 3.59882e-12 Final line search alpha, max atom move = 1 3.59882e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86146 | 0.86146 | 0.86146 | 0.0 | 83.29 Neigh | 0.045546 | 0.045546 | 0.045546 | 0.0 | 4.40 Comm | 0.031416 | 0.031416 | 0.031416 | 0.0 | 3.04 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.10 Other | | 0.09463 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35052 -379.92047 -379.92047 -221.94957 300.73625 -68.779113 -897.80586 -379.92047 0 35100 -379.92558 -379.92558 -64.119454 30.262601 -156.66321 -65.957753 -379.92558 0 35200 -379.92582 -379.92582 -13.966034 -36.521236 -4.1856687 -1.1911966 -379.92582 0 35300 -379.92584 -379.92584 0.77802086 0.93849079 3.4322302 -2.0366584 -379.92584 0 35400 -379.92584 -379.92584 -4.2962179 -4.4083614 -5.2025593 -3.277733 -379.92584 0 35500 -379.92584 -379.92584 -0.074863458 -0.10462299 0.21376832 -0.33373571 -379.92584 0 35600 -379.92584 -379.92584 -0.0088118016 0.00012723768 -0.0035447317 -0.023017911 -379.92584 0 35700 -379.92584 -379.92584 -0.0027121347 -0.0013133902 -0.0020445974 -0.0047784165 -379.92584 0 35800 -379.92584 -379.92584 -3.5526859e-05 -6.095936e-05 -3.2605821e-05 -1.3015395e-05 -379.92584 0 35855 -379.92584 -379.92584 -9.3095642e-08 1.0004225e-05 -1.0294145e-05 1.0633449e-08 -379.92584 0 Loop time of 0.893968 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920470816 -379.925838934 -379.925838934 Force two-norm initial, final = 0.864231 1.26061e-08 Force max component initial, final = 0.784568 8.99495e-09 Final line search alpha, max atom move = 1 8.99495e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.737 | 0.737 | 0.737 | 0.0 | 82.44 Neigh | 0.047502 | 0.047502 | 0.047502 | 0.0 | 5.31 Comm | 0.027684 | 0.027684 | 0.027684 | 0.0 | 3.10 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.08076 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 35855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35855 -380.10468 -380.10468 -170.10185 414.15945 -16.605653 -907.85934 -380.10468 0 35900 -380.10934 -380.10934 37.267182 -30.977516 66.334954 76.444107 -380.10934 0 36000 -380.10953 -380.10953 -2.5186337 -6.8428317 -3.6213577 2.9082882 -380.10953 0 36100 -380.10953 -380.10953 -0.51888335 -0.96928719 -0.60376959 0.01640672 -380.10953 0 36200 -380.10953 -380.10953 0.07036344 0.43948363 -0.41927575 0.19088244 -380.10953 0 36300 -380.10953 -380.10953 7.1881754e-05 -0.00023188431 0.00019558682 0.00025194275 -380.10953 0 36400 -380.10953 -380.10953 7.762953e-06 6.4694776e-06 1.1103913e-05 5.7154683e-06 -380.10953 0 36468 -380.10953 -380.10953 6.2028544e-09 4.3140216e-08 -8.5358138e-09 -1.5995838e-08 -380.10953 0 Loop time of 0.667434 on 1 procs for 613 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 = -380.104675251 -380.109530526 -380.109530526 Force two-norm initial, final = 0.902466 1.54072e-10 Force max component initial, final = 0.793155 3.76679e-11 Final line search alpha, max atom move = 1 3.76679e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55089 | 0.55089 | 0.55089 | 0.0 | 82.54 Neigh | 0.036117 | 0.036117 | 0.036117 | 0.0 | 5.41 Comm | 0.02044 | 0.02044 | 0.02044 | 0.0 | 3.06 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.05925 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 36468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36468 -380.27898 -380.27898 -168.63438 410.93943 66.387953 -983.23051 -380.27898 0 36500 -380.28287 -380.28287 -21.926692 -120.23915 -32.294445 86.753523 -380.28287 0 36600 -380.28332 -380.28332 -9.0211203 -4.2548171 -11.98798 -10.820564 -380.28332 0 36700 -380.28333 -380.28333 -0.47417233 1.194276 -2.1829607 -0.43383227 -380.28333 0 36800 -380.28333 -380.28333 -0.27879122 -0.44892729 0.53772377 -0.92517014 -380.28333 0 36900 -380.28333 -380.28333 -0.038040031 0.00086497039 -0.063409154 -0.05157591 -380.28333 0 37000 -380.28333 -380.28333 -7.6382423e-05 -6.5130333e-05 -9.9736782e-05 -6.4280155e-05 -380.28333 0 37100 -380.28333 -380.28333 6.2037107e-08 -7.6119692e-07 1.4479526e-07 8.0251298e-07 -380.28333 0 37200 -380.28333 -380.28333 -2.4160576e-08 -3.4372508e-08 1.6707565e-08 -5.4816784e-08 -380.28333 0 37278 -380.28333 -380.28333 8.1837367e-09 9.7132888e-09 5.162998e-09 9.6749232e-09 -380.28333 0 Loop time of 0.906415 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278977258 -380.283328969 -380.283328969 Force two-norm initial, final = 0.956886 1.36013e-11 Force max component initial, final = 0.858859 8.48004e-12 Final line search alpha, max atom move = 1 8.48004e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73925 | 0.73925 | 0.73925 | 0.0 | 81.56 Neigh | 0.055581 | 0.055581 | 0.055581 | 0.0 | 6.13 Comm | 0.028499 | 0.028499 | 0.028499 | 0.0 | 3.14 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.10 Other | | 0.08204 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 37278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37278 -380.43445 -380.43445 -229.47279 193.7759 104.80602 -987.0003 -380.43445 0 37300 -380.43733 -380.43733 -5.0649604 -35.850949 80.552185 -59.896117 -380.43733 0 37400 -380.43777 -380.43777 2.9783095 7.1952591 -10.322874 12.062543 -380.43777 0 37500 -380.43778 -380.43778 1.3927641 0.4713936 0.44687568 3.2600231 -380.43778 0 37600 -380.43778 -380.43778 -2.2281088 -1.7028311 -1.1321521 -3.8493433 -380.43778 0 37700 -380.43778 -380.43778 -0.016090903 -0.054421836 -0.0072118285 0.013360955 -380.43778 0 37800 -380.43778 -380.43778 0.00036510619 -0.0003535199 0.00075417607 0.0006946624 -380.43778 0 37900 -380.43778 -380.43778 -8.360877e-08 1.2290582e-05 -2.9886321e-06 -9.5527763e-06 -380.43778 0 37963 -380.43778 -380.43778 -5.682365e-09 -1.5385379e-08 3.7108557e-07 -3.7274729e-07 -380.43778 0 Loop time of 0.732886 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 = -380.434451723 -380.437780339 -380.437780339 Force two-norm initial, final = 0.902237 4.88567e-10 Force max component initial, final = 0.862039 3.25663e-10 Final line search alpha, max atom move = 1 3.25663e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59518 | 0.59518 | 0.59518 | 0.0 | 81.21 Neigh | 0.049231 | 0.049231 | 0.049231 | 0.0 | 6.72 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 3.16 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.09 Other | | 0.06455 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 37963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37963 -380.56431 -380.56431 -330.81562 -211.48787 80.277803 -861.23679 -380.56431 0 38000 -380.5662 -380.5662 20.347084 32.130103 37.946401 -9.0352517 -380.5662 0 38100 -380.56635 -380.56635 0.98448738 -2.0194327 14.174579 -9.2016839 -380.56635 0 38200 -380.56635 -380.56635 4.952846 7.8609952 3.4830535 3.5144892 -380.56635 0 38300 -380.56635 -380.56635 -0.26135351 0.42935503 -0.83256755 -0.38084802 -380.56635 0 38400 -380.56635 -380.56635 -0.047406983 -0.06235393 -0.06692636 -0.012940658 -380.56635 0 38500 -380.56635 -380.56635 -0.0028397256 -0.003989845 -0.0041002485 -0.00042908319 -380.56635 0 38600 -380.56635 -380.56635 -0.0015823605 -0.00015541223 -0.0016944799 -0.0028971894 -380.56635 0 38684 -380.56635 -380.56635 -2.5364548e-08 -5.8468771e-07 2.7441547e-07 2.341786e-07 -380.56635 0 Loop time of 0.785319 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.56430532 -380.566351923 -380.566351923 Force two-norm initial, final = 0.790582 1.33913e-08 Force max component initial, final = 0.752088 2.56024e-09 Final line search alpha, max atom move = 1 2.56024e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63695 | 0.63695 | 0.63695 | 0.0 | 81.11 Neigh | 0.051286 | 0.051286 | 0.051286 | 0.0 | 6.53 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 3.19 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.07117 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38684 -380.6642 -380.6642 -357.70635 -509.99722 104.20705 -667.32886 -380.6642 0 38700 -380.66505 -380.66505 -4.2074571 -63.218838 -8.4379946 59.034461 -380.66505 0 38800 -380.66531 -380.66531 5.3533759 3.9009703 7.1960659 4.9630916 -380.66531 0 38900 -380.66532 -380.66532 -0.045892387 -0.14227444 0.12157159 -0.11697431 -380.66532 0 39000 -380.66532 -380.66532 -0.20270484 -0.085737276 -0.46547971 -0.056897525 -380.66532 0 39100 -380.66532 -380.66532 0.0025558052 0.00021519464 -0.015371699 0.02282392 -380.66532 0 39200 -380.66532 -380.66532 6.5995593e-05 5.0599161e-05 0.00016513189 -1.7744275e-05 -380.66532 0 39300 -380.66532 -380.66532 2.1890313e-06 -1.6894957e-06 8.1382865e-06 1.18303e-07 -380.66532 0 39355 -380.66532 -380.66532 -8.8790993e-08 3.3263538e-07 1.127442e-07 -7.1175256e-07 -380.66532 0 Loop time of 0.803922 on 1 procs for 671 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 = -380.664203051 -380.66531821 -380.66531821 Force two-norm initial, final = 0.745269 1.22743e-09 Force max component initial, final = 0.582634 6.21428e-10 Final line search alpha, max atom move = 1 6.21428e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64315 | 0.64315 | 0.64315 | 0.0 | 80.00 Neigh | 0.059208 | 0.059208 | 0.059208 | 0.0 | 7.36 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 3.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.10 Other | | 0.0747 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 39355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39355 -380.733 -380.733 -325.48177 -666.58155 170.86628 -480.73005 -380.733 0 39400 -380.73361 -380.73361 -1.3075004 -5.2474242 2.3094954 -0.98457242 -380.73361 0 39500 -380.73364 -380.73364 0.12993097 0.99607375 0.19305344 -0.79933426 -380.73364 0 39600 -380.73364 -380.73364 -1.810374 -2.1404707 -2.6940547 -0.59659657 -380.73364 0 39700 -380.73364 -380.73364 -0.894774 -0.81067943 -0.99802183 -0.87562076 -380.73364 0 39800 -380.73364 -380.73364 -0.0034194705 -0.0037718136 -0.0027030494 -0.0037835486 -380.73364 0 39900 -380.73364 -380.73364 3.359505e-05 1.560968e-05 5.9003946e-05 2.6171523e-05 -380.73364 0 40000 -380.73364 -380.73364 5.3535488e-08 -1.1339752e-07 8.7612415e-08 1.8639157e-07 -380.73364 0 40100 -380.73364 -380.73364 2.8743355e-10 -1.4416193e-09 -3.1259462e-09 5.4298661e-09 -380.73364 0 40113 -380.73364 -380.73364 -8.4020761e-10 2.0399348e-10 -1.0766786e-09 -1.6479378e-09 -380.73364 0 Loop time of 0.779773 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.733003538 -380.733638094 -380.733638094 Force two-norm initial, final = 0.735359 2.26821e-12 Force max component initial, final = 0.581846 1.43836e-12 Final line search alpha, max atom move = 1 1.43836e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66488 | 0.66488 | 0.66488 | 0.0 | 85.27 Neigh | 0.015896 | 0.015896 | 0.015896 | 0.0 | 2.04 Comm | 0.023954 | 0.023954 | 0.023954 | 0.0 | 3.07 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.10 Other | | 0.07408 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 40113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40113 -380.77259 -380.77259 -243.91813 -696.29268 263.0187 -298.48041 -380.77259 0 40200 -380.77295 -380.77295 -26.009329 -15.862172 -38.128619 -24.037197 -380.77295 0 40300 -380.77296 -380.77296 0.88765222 0.31902164 0.21968806 2.124247 -380.77296 0 40400 -380.77296 -380.77296 0.12831894 -0.2695168 0.52482484 0.12964878 -380.77296 0 40500 -380.77296 -380.77296 0.1675549 0.28981303 0.56935145 -0.35649977 -380.77296 0 40600 -380.77296 -380.77296 0.0016880211 -0.014592866 -0.0054834243 0.025140353 -380.77296 0 40700 -380.77296 -380.77296 -1.2069131e-07 0.0001904233 -0.00023733686 4.6551486e-05 -380.77296 0 40800 -380.77296 -380.77296 -3.0466921e-06 7.7717183e-07 -7.6553568e-06 -2.2618913e-06 -380.77296 0 40871 -380.77296 -380.77296 -1.801675e-07 1.292509e-06 -1.5533422e-06 -2.7966929e-07 -380.77296 0 Loop time of 0.775521 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.772592492 -380.772961305 -380.772961305 Force two-norm initial, final = 0.700819 1.79362e-09 Force max component initial, final = 0.607645 1.3549e-09 Final line search alpha, max atom move = 1 1.3549e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64413 | 0.64413 | 0.64413 | 0.0 | 83.06 Neigh | 0.031926 | 0.031926 | 0.031926 | 0.0 | 4.12 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 3.17 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.07396 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 40871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40871 -380.78534 -380.78534 -92.681942 -549.99481 373.55445 -101.60546 -380.78534 0 40900 -380.78552 -380.78552 0.20172004 13.550706 -6.434786 -6.5107598 -380.78552 0 41000 -380.78553 -380.78553 -2.6662606 -2.5763873 -2.9172913 -2.5051033 -380.78553 0 41100 -380.78553 -380.78553 -3.8797978 -1.3800008 -5.4193949 -4.8399977 -380.78553 0 41200 -380.78553 -380.78553 -0.024102802 0.14228023 0.57033383 -0.78492246 -380.78553 0 41300 -380.78553 -380.78553 -0.0036962827 -0.0025292894 -0.028445957 0.019886398 -380.78553 0 41400 -380.78553 -380.78553 -0.00010861598 -0.00013473564 -8.0666996e-05 -0.0001104453 -380.78553 0 41500 -380.78553 -380.78553 -5.6593312e-08 -1.3358542e-07 -4.6515677e-08 1.0321162e-08 -380.78553 0 41596 -380.78553 -380.78553 6.2341094e-09 -1.6036066e-09 6.6545463e-09 1.3651389e-08 -380.78553 0 Loop time of 0.729612 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.78534136 -380.785533419 -380.785533419 Force two-norm initial, final = 0.587086 1.3727e-11 Force max component initial, final = 0.47989 1.19109e-11 Final line search alpha, max atom move = 1 1.19109e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62343 | 0.62343 | 0.62343 | 0.0 | 85.45 Neigh | 0.01216 | 0.01216 | 0.01216 | 0.0 | 1.67 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 3.00 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.07125 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 41596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41596 -380.7813 -380.7813 32.501654 18.504993 45.905392 33.094576 -380.7813 0 41600 -380.7813 -380.7813 1.0495813 -18.621334 18.832296 2.9377828 -380.7813 0 41700 -380.7813 -380.7813 -0.32255006 -0.29878391 -0.3541037 -0.31476257 -380.7813 0 41800 -380.7813 -380.7813 -0.00028064199 -0.00018224038 -0.00019532074 -0.00046436486 -380.7813 0 41900 -380.7813 -380.7813 2.9755501e-06 5.8951608e-05 0.00012848808 -0.00017851304 -380.7813 0 42000 -380.7813 -380.7813 -8.5317128e-07 -9.25706e-07 -7.6110971e-07 -8.7269814e-07 -380.7813 0 42040 -380.7813 -380.7813 -2.2945034e-09 -2.4104307e-09 1.6447657e-09 -6.1178452e-09 -380.7813 0 Loop time of 0.437414 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.781298739 -380.781301281 -380.781301281 Force two-norm initial, final = 0.0520859 9.31661e-12 Force max component initial, final = 0.0400515 5.33777e-12 Final line search alpha, max atom move = 1 5.33777e-12 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38064 | 0.38064 | 0.38064 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 2.97 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.10 Other | | 0.04324 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 42040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42040 -380.7684 -380.7684 93.233595 -290.56589 475.50382 94.762856 -380.7684 0 42100 -380.76853 -380.76853 -3.6161589 -3.1428412 -2.3703545 -5.3352809 -380.76853 0 42200 -380.76853 -380.76853 -0.55608287 -0.79049844 -0.45736027 -0.4203899 -380.76853 0 42300 -380.76853 -380.76853 -0.41558293 -0.30021956 -0.64738927 -0.29913996 -380.76853 0 42400 -380.76853 -380.76853 0.24580384 0.075401731 0.77947657 -0.11746679 -380.76853 0 42500 -380.76853 -380.76853 5.8397673e-05 0.0010439565 0.00083321078 -0.0017019743 -380.76853 0 42600 -380.76853 -380.76853 -4.6577204e-09 2.3300473e-07 -3.0524355e-07 5.826566e-08 -380.76853 0 42700 -380.76853 -380.76853 -1.9548888e-08 -2.5963464e-08 -2.1523082e-08 -1.1160118e-08 -380.76853 0 42800 -380.76853 -380.76853 5.0202514e-09 4.3118208e-09 3.9961823e-09 6.7527513e-09 -380.76853 0 42807 -380.76853 -380.76853 1.5004083e-09 -5.8007731e-10 4.213423e-09 8.6787929e-10 -380.76853 0 Loop time of 0.812245 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768395644 -380.768534789 -380.768534789 Force two-norm initial, final = 0.493434 4.77455e-12 Force max component initial, final = 0.414877 3.67527e-12 Final line search alpha, max atom move = 1 3.67527e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70085 | 0.70085 | 0.70085 | 0.0 | 86.29 Neigh | 0.0045412 | 0.0045412 | 0.0045412 | 0.0 | 0.56 Comm | 0.024485 | 0.024485 | 0.024485 | 0.0 | 3.01 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.11 Other | | 0.08135 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 42807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42807 -380.73261 -380.73261 264.2598 -26.900672 551.94987 267.73019 -380.73261 0 42900 -380.73285 -380.73285 -3.928902 -6.632241 2.8059639 -7.9604288 -380.73285 0 43000 -380.73285 -380.73285 -1.6526888 -4.2940943 -2.1469513 1.4829793 -380.73285 0 43100 -380.73285 -380.73285 -0.018981209 0.025482186 0.20294925 -0.28537507 -380.73285 0 43200 -380.73285 -380.73285 -0.034970541 -0.065228409 0.013236797 -0.052920011 -380.73285 0 43294 -380.73285 -380.73285 -0.016413269 -0.024830965 -0.021072591 -0.0033362503 -380.73285 0 Loop time of 0.500915 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 = -380.732612163 -380.732853588 -380.732853588 Force two-norm initial, final = 0.537005 7.44546e-05 Force max component initial, final = 0.481607 2.16739e-05 Final line search alpha, max atom move = 1 2.16739e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42318 | 0.42318 | 0.42318 | 0.0 | 84.48 Neigh | 0.014036 | 0.014036 | 0.014036 | 0.0 | 2.80 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.12 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.0475 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43294 -380.67864 -380.67864 384.64742 147.4058 571.8797 434.65675 -380.67864 0 43300 -380.679 -380.679 37.796569 13.803009 189.42194 -89.835239 -380.679 0 43400 -380.67921 -380.67921 -18.725235 -27.38198 -15.584153 -13.20957 -380.67921 0 43500 -380.67922 -380.67922 1.4572464 1.5617205 -0.11131988 2.9213386 -380.67922 0 43600 -380.67922 -380.67922 0.20831088 1.0910724 0.79853627 -1.264676 -380.67922 0 43700 -380.67922 -380.67922 -0.4495569 -0.50638902 -0.26918194 -0.57309973 -380.67922 0 43800 -380.67922 -380.67922 0.026239778 0.088128756 0.021284324 -0.030693746 -380.67922 0 43900 -380.67922 -380.67922 0.00044018871 -0.0014023171 0.00056034804 0.0021625352 -380.67922 0 44000 -380.67922 -380.67922 4.7961963e-05 4.7656955e-05 4.7522111e-05 4.8706822e-05 -380.67922 0 44100 -380.67922 -380.67922 -2.9851276e-08 -3.5954377e-08 -2.4911916e-08 -2.8687536e-08 -380.67922 0 44124 -380.67922 -380.67922 -6.2725638e-10 3.3920094e-09 -6.019694e-09 7.4591546e-10 -380.67922 0 Loop time of 0.875257 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.678637728 -380.679219734 -380.679219734 Force two-norm initial, final = 0.643617 1.51158e-11 Force max component initial, final = 0.499089 5.25372e-12 Final line search alpha, max atom move = 1 5.25372e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73671 | 0.73671 | 0.73671 | 0.0 | 84.17 Neigh | 0.029191 | 0.029191 | 0.029191 | 0.0 | 3.34 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 3.04 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.10 Other | | 0.08172 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 44124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44124 -380.6153 -380.6153 400.55107 114.66686 519.88763 567.09872 -380.6153 0 44200 -380.61644 -380.61644 -18.06741 -28.008984 7.4678647 -33.661112 -380.61644 0 44300 -380.61646 -380.61646 -0.10324521 1.9048901 -0.2467939 -1.9678319 -380.61646 0 44400 -380.61646 -380.61646 0.56776377 0.78454352 1.1604034 -0.24165555 -380.61646 0 44500 -380.61646 -380.61646 -0.4003227 -1.1067673 -1.5016834 1.4074826 -380.61646 0 44600 -380.61646 -380.61646 -0.012018284 0.052818092 -0.020821933 -0.068051012 -380.61646 0 44700 -380.61646 -380.61646 0.0005961541 0.0011001692 0.00044397612 0.00024431698 -380.61646 0 44800 -380.61646 -380.61646 -1.3233627e-07 -1.9825875e-06 7.4891691e-07 8.3666173e-07 -380.61646 0 44900 -380.61646 -380.61646 1.3514098e-08 1.541294e-08 1.338307e-08 1.1746284e-08 -380.61646 0 44986 -380.61646 -380.61646 -1.0177981e-09 1.4243979e-10 -3.7864417e-10 -2.81719e-09 -380.61646 0 Loop time of 0.948858 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.615295663 -380.616458946 -380.616458946 Force two-norm initial, final = 0.686872 4.50713e-12 Force max component initial, final = 0.495051 2.45948e-12 Final line search alpha, max atom move = 1 2.45948e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80049 | 0.80049 | 0.80049 | 0.0 | 84.36 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 3.26 Comm | 0.028414 | 0.028414 | 0.028414 | 0.0 | 2.99 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.08798 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 44986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44986 -380.55063 -380.55063 221.24658 -273.38175 403.05127 534.07021 -380.55063 0 45000 -380.55155 -380.55155 51.795393 39.949033 68.276785 47.16036 -380.55155 0 45100 -380.55179 -380.55179 -0.029519392 0.16554121 0.85919074 -1.1132901 -380.55179 0 45200 -380.55179 -380.55179 0.69756807 1.3848483 2.1300097 -1.4221538 -380.55179 0 45300 -380.55179 -380.55179 0.025662633 0.14575354 -0.25329684 0.1845312 -380.55179 0 45400 -380.55179 -380.55179 0.00024475574 -0.025703358 0.016073735 0.010363891 -380.55179 0 45500 -380.55179 -380.55179 7.9487446e-05 0.00028684749 0.00017286371 -0.00022124886 -380.55179 0 45600 -380.55179 -380.55179 -1.2367449e-06 -1.5424444e-06 -1.05613e-06 -1.1116605e-06 -380.55179 0 45700 -380.55179 -380.55179 7.7277737e-08 7.9314689e-08 1.8554395e-08 1.3396413e-07 -380.55179 0 45763 -380.55179 -380.55179 -1.4270149e-09 -2.754941e-09 -2.4518847e-09 9.2578097e-10 -380.55179 0 Loop time of 0.824367 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 = -380.550628438 -380.551790028 -380.551790028 Force two-norm initial, final = 0.63893 8.40413e-12 Force max component initial, final = 0.466356 2.40673e-12 Final line search alpha, max atom move = 1 2.40673e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69354 | 0.69354 | 0.69354 | 0.0 | 84.13 Neigh | 0.029051 | 0.029051 | 0.029051 | 0.0 | 3.52 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 3.03 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.10 Other | | 0.07577 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45763 -380.48875 -380.48875 57.877106 -543.26791 284.69891 432.20031 -380.48875 0 45800 -380.48954 -380.48954 0.44011717 -20.995126 -9.6910466 32.006524 -380.48954 0 45900 -380.4896 -380.4896 -4.1395348 -7.7276785 -0.79904364 -3.8918824 -380.4896 0 46000 -380.4896 -380.4896 -0.42061075 -0.57903801 -0.44572828 -0.23706597 -380.4896 0 46100 -380.4896 -380.4896 -0.12615842 0.049513394 -0.23994988 -0.18803877 -380.4896 0 46200 -380.4896 -380.4896 5.6074918e-05 -9.108327e-05 -0.00017842227 0.00043773029 -380.4896 0 46300 -380.4896 -380.4896 6.8781432e-07 3.9287273e-07 -9.4841856e-08 1.7654121e-06 -380.4896 0 46400 -380.4896 -380.4896 3.2424528e-09 -4.2076935e-09 8.6418753e-09 5.2931767e-09 -380.4896 0 46416 -380.4896 -380.4896 3.0124665e-08 4.4658597e-08 2.3259659e-08 2.245574e-08 -380.4896 0 Loop time of 0.74193 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.488750737 -380.489597975 -380.489597975 Force two-norm initial, final = 0.659785 4.92166e-11 Force max component initial, final = 0.474473 3.90211e-11 Final line search alpha, max atom move = 1 3.90211e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6089 | 0.6089 | 0.6089 | 0.0 | 82.07 Neigh | 0.043403 | 0.043403 | 0.043403 | 0.0 | 5.85 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 3.10 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.06579 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 79 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 : 46416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46416 -380.4383 -380.4383 15.380347 -471.81625 181.31012 336.64717 -380.4383 0 46500 -380.43881 -380.43881 -15.514289 -18.063232 -21.193749 -7.2858854 -380.43881 0 46600 -380.43883 -380.43883 -6.2191042 -7.5870246 -4.0455098 -7.0247782 -380.43883 0 46700 -380.43883 -380.43883 0.027450146 -0.025628846 0.016853383 0.091125902 -380.43883 0 46800 -380.43883 -380.43883 -0.0001923012 -0.015214342 -0.010282413 0.024919852 -380.43883 0 46900 -380.43883 -380.43883 4.8519429e-08 1.5680805e-06 1.4431165e-06 -2.8656387e-06 -380.43883 0 46981 -380.43883 -380.43883 1.8199314e-08 -4.5295819e-08 -4.9101828e-09 1.0480394e-07 -380.43883 0 Loop time of 0.644927 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 = -380.438301241 -380.438827517 -380.438827517 Force two-norm initial, final = 0.533491 1.02906e-10 Force max component initial, final = 0.412101 9.15226e-11 Final line search alpha, max atom move = 1 9.15226e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52829 | 0.52829 | 0.52829 | 0.0 | 81.92 Neigh | 0.039336 | 0.039336 | 0.039336 | 0.0 | 6.10 Comm | 0.0199 | 0.0199 | 0.0199 | 0.0 | 3.09 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.05672 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46981 -380.40895 -380.40895 6.8489734 -259.55715 73.363277 206.7408 -380.40895 0 47000 -380.40909 -380.40909 -49.697438 -53.226387 -47.509305 -48.356621 -380.40909 0 47100 -380.40913 -380.40913 8.0494583 8.6621187 4.0617998 11.424456 -380.40913 0 47200 -380.40913 -380.40913 -1.4736448 -4.5783414 0.98920916 -0.83180213 -380.40913 0 47300 -380.40914 -380.40914 -0.22188486 -0.18852772 -0.12496726 -0.35215959 -380.40914 0 47400 -380.40914 -380.40914 -0.042609322 -0.057982708 -0.071264463 0.0014192048 -380.40914 0 47500 -380.40914 -380.40914 -8.023619e-05 -5.3249785e-06 -0.00015930338 -7.6080216e-05 -380.40914 0 47600 -380.40914 -380.40914 -4.8514191e-07 2.4891508e-06 4.3971021e-06 -8.3416786e-06 -380.40914 0 47700 -380.40914 -380.40914 -1.2648242e-07 -2.1286257e-09 -1.9418144e-07 -1.8313721e-07 -380.40914 0 47800 -380.40914 -380.40914 -2.7874499e-09 -9.7569729e-09 -4.489743e-09 5.8843661e-09 -380.40914 0 47844 -380.40914 -380.40914 -1.6270619e-09 6.1661728e-09 -8.9367567e-09 -2.1106019e-09 -380.40914 0 Loop time of 0.947099 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408946843 -380.409135189 -380.409135189 Force two-norm initial, final = 0.298547 9.80309e-12 Force max component initial, final = 0.226718 7.80601e-12 Final line search alpha, max atom move = 1 7.80601e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79798 | 0.79798 | 0.79798 | 0.0 | 84.26 Neigh | 0.034449 | 0.034449 | 0.034449 | 0.0 | 3.64 Comm | 0.028702 | 0.028702 | 0.028702 | 0.0 | 3.03 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.04 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.08459 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 64 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 : 47844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47844 -380.40598 -380.40598 -9.0391722 -15.246139 -42.481581 30.610203 -380.40598 0 47900 -380.406 -380.406 0.1640086 -2.4221955 -2.1725753 5.0867966 -380.406 0 48000 -380.406 -380.406 -0.15819963 -4.713686 1.5851645 2.6539227 -380.406 0 48100 -380.406 -380.406 -0.6761038 0.69173721 -0.71342329 -2.0066253 -380.406 0 48200 -380.40601 -380.40601 -6.6096162 -10.01073 -3.5142362 -6.3038824 -380.40601 0 48300 -380.40601 -380.40601 0.18968698 1.07818 0.35862725 -0.8677463 -380.40601 0 48400 -380.40601 -380.40601 0.076196334 0.066979148 0.024678483 0.13693137 -380.40601 0 48500 -380.40601 -380.40601 -0.034422082 -0.039335825 -0.04315175 -0.020778672 -380.40601 0 48600 -380.40601 -380.40601 0.00021030738 0.0018273837 0.004510332 -0.0057067935 -380.40601 0 48700 -380.40601 -380.40601 5.4156175e-07 -1.9652956e-05 5.6337786e-06 1.5643863e-05 -380.40601 0 48800 -380.40601 -380.40601 5.9906911e-08 -8.1892346e-08 -1.1297772e-08 2.7291085e-07 -380.40601 0 48812 -380.40601 -380.40601 9.7110206e-09 5.128944e-08 3.156394e-08 -5.3720318e-08 -380.40601 0 Loop time of 1.04065 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 = -380.405975755 -380.406005926 -380.406005926 Force two-norm initial, final = 0.0497859 7.06856e-11 Force max component initial, final = 0.037108 4.69238e-11 Final line search alpha, max atom move = 1 4.69238e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9017 | 0.9017 | 0.9017 | 0.0 | 86.65 Neigh | 0.010894 | 0.010894 | 0.010894 | 0.0 | 1.05 Comm | 0.029668 | 0.029668 | 0.029668 | 0.0 | 2.85 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.10 Other | | 0.09713 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48812 -380.42881 -380.42881 -40.131974 217.37432 -159.12974 -178.64051 -380.42881 0 48900 -380.42903 -380.42903 -5.0946256 0.71911427 -7.6799387 -8.3230524 -380.42903 0 49000 -380.42903 -380.42903 -3.6570731 -2.9154159 1.2666724 -9.3224759 -380.42903 0 49100 -380.42904 -380.42904 -1.5472411 -1.2139354 -1.7957326 -1.6320551 -380.42904 0 49200 -380.42904 -380.42904 0.12186355 0.0072537859 0.13442979 0.22390706 -380.42904 0 49300 -380.42904 -380.42904 0.031717544 0.05013272 0.033615568 0.011404345 -380.42904 0 49400 -380.42904 -380.42904 0.00059668434 -0.0002567741 -0.00085863131 0.0029054584 -380.42904 0 49500 -380.42904 -380.42904 9.150254e-06 1.2783484e-05 8.9241991e-06 5.7430789e-06 -380.42904 0 49600 -380.42904 -380.42904 2.8828165e-08 9.0738967e-09 5.9847282e-09 7.1425869e-08 -380.42904 0 49700 -380.42904 -380.42904 -4.7342973e-09 -6.1080254e-09 -5.1343514e-09 -2.9605152e-09 -380.42904 0 49764 -380.42904 -380.42904 4.6129132e-09 6.8179858e-09 3.7812036e-09 3.2395501e-09 -380.42904 0 Loop time of 1.07096 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.428813358 -380.429036109 -380.429036109 Force two-norm initial, final = 0.285472 7.72724e-12 Force max component initial, final = 0.189877 5.95435e-12 Final line search alpha, max atom move = 1 5.95435e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92424 | 0.92424 | 0.92424 | 0.0 | 86.30 Neigh | 0.016016 | 0.016016 | 0.016016 | 0.0 | 1.50 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 2.85 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.10 Other | | 0.09896 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49764 -380.4718 -380.4718 -96.822482 379.92562 -274.09381 -396.29926 -380.4718 0 49800 -380.47245 -380.47245 -2.8595349 -2.9665491 7.1489835 -12.761039 -380.47245 0 49900 -380.4725 -380.4725 0.43613315 10.174383 -2.5122966 -6.3536865 -380.4725 0 50000 -380.47251 -380.47251 -0.010334967 -0.054377453 -0.064002399 0.087374952 -380.47251 0 50100 -380.47251 -380.47251 -0.050154872 -0.038804178 -0.04642972 -0.065230718 -380.47251 0 50200 -380.47251 -380.47251 2.4202442e-05 3.8388474e-05 7.1971997e-06 2.7021653e-05 -380.47251 0 50291 -380.47251 -380.47251 -2.6950686e-08 -1.0916228e-08 -1.7032262e-08 -5.2903568e-08 -380.47251 0 Loop time of 0.588009 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471798616 -380.472505433 -380.472505433 Force two-norm initial, final = 0.540926 6.64512e-11 Force max component initial, final = 0.346149 4.62148e-11 Final line search alpha, max atom move = 1 4.62148e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49194 | 0.49194 | 0.49194 | 0.0 | 83.66 Neigh | 0.026721 | 0.026721 | 0.026721 | 0.0 | 4.54 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.09 Other | | 0.05142 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50291 -380.52712 -380.52712 -232.09175 308.45633 -397.84068 -606.89091 -380.52712 0 50300 -380.52796 -380.52796 35.387729 4.6784595 70.906986 30.577741 -380.52796 0 50400 -380.52843 -380.52843 6.5023797 8.5953696 6.0684159 4.8433536 -380.52843 0 50500 -380.52843 -380.52843 1.5312762 2.3142392 1.5428677 0.73672158 -380.52843 0 50600 -380.52844 -380.52844 0.20289357 0.11858994 0.1396967 0.35039408 -380.52844 0 50700 -380.52844 -380.52844 -0.00049142642 -0.039828954 0.046302416 -0.0079477411 -380.52844 0 50800 -380.52844 -380.52844 3.1559637e-08 4.6553655e-07 5.6586412e-07 -9.3672176e-07 -380.52844 0 50900 -380.52844 -380.52844 8.8793894e-08 8.9674481e-09 1.2730166e-07 1.3011257e-07 -380.52844 0 51000 -380.52844 -380.52844 -2.1464229e-09 -3.1565455e-10 -5.6686085e-09 -4.5500557e-10 -380.52844 0 Loop time of 0.774057 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527121566 -380.528435315 -380.528435315 Force two-norm initial, final = 0.696533 5.3019e-12 Force max component initial, final = 0.530037 4.95063e-12 Final line search alpha, max atom move = 1 4.95063e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65568 | 0.65568 | 0.65568 | 0.0 | 84.71 Neigh | 0.02658 | 0.02658 | 0.02658 | 0.0 | 3.43 Comm | 0.022638 | 0.022638 | 0.022638 | 0.0 | 2.92 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.10 Other | | 0.06824 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51000 -380.58957 -380.58957 -440.7118 -35.25955 -533.85408 -753.02176 -380.58957 0 51100 -380.59127 -380.59127 2.2644466 9.4573206 2.5116244 -5.1756053 -380.59127 0 51200 -380.59127 -380.59127 0.98704996 1.8339125 0.012286762 1.1149506 -380.59127 0 51300 -380.59127 -380.59127 0.30560726 -0.20935988 1.2250257 -0.098844079 -380.59127 0 51400 -380.59127 -380.59127 -0.03593261 -0.35337445 -0.037410402 0.28298702 -380.59127 0 51500 -380.59127 -380.59127 -0.0020708263 -0.0082123713 -0.0025270039 0.0045268962 -380.59127 0 51600 -380.59127 -380.59127 -0.00035077944 7.4989546e-06 -0.0012063363 0.000146499 -380.59127 0 51700 -380.59127 -380.59127 -1.6095191e-06 1.2656836e-06 -0.00010074828 9.4654042e-05 -380.59127 0 51800 -380.59127 -380.59127 -4.8338974e-08 -4.0610355e-07 3.2569436e-07 -6.4607727e-08 -380.59127 0 51900 -380.59127 -380.59127 -1.922874e-08 -9.0751852e-09 -2.3466771e-08 -2.5144263e-08 -380.59127 0 52000 -380.59127 -380.59127 -1.5033928e-08 7.7786417e-09 -3.6809721e-08 -1.6070703e-08 -380.59127 0 52033 -380.59127 -380.59127 7.8012614e-09 8.1592934e-09 1.9229815e-08 -3.9853246e-09 -380.59127 0 Loop time of 1.18473 on 1 procs for 1033 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 = -380.589568317 -380.591269567 -380.591269567 Force two-norm initial, final = 0.816751 1.94602e-11 Force max component initial, final = 0.657541 1.67891e-11 Final line search alpha, max atom move = 1 1.67891e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 85.05 Neigh | 0.034953 | 0.034953 | 0.034953 | 0.0 | 2.95 Comm | 0.034326 | 0.034326 | 0.034326 | 0.0 | 2.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.10 Other | | 0.1065 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52033 -380.65187 -380.65187 -457.23513 -103.72503 -623.91361 -644.06677 -380.65187 0 52100 -380.65289 -380.65289 -14.032616 -9.8026201 -20.107035 -12.188193 -380.65289 0 52200 -380.65292 -380.65292 -4.6815547 -6.6363382 -4.2782571 -3.1300686 -380.65292 0 52300 -380.65292 -380.65292 0.78893418 4.9401621 0.85380098 -3.4271606 -380.65292 0 52400 -380.65292 -380.65292 -0.099649422 -0.20962295 -0.1363583 0.047032986 -380.65292 0 52435 -380.65292 -380.65292 0.04187485 0.042868946 0.036952484 0.04580312 -380.65292 0 Loop time of 0.511606 on 1 procs for 402 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 = -380.651874763 -380.652920749 -380.652920749 Force two-norm initial, final = 0.794438 7.79379e-05 Force max component initial, final = 0.562231 3.99786e-05 Final line search alpha, max atom move = 1 3.99786e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40722 | 0.40722 | 0.40722 | 0.0 | 79.60 Neigh | 0.044213 | 0.044213 | 0.044213 | 0.0 | 8.64 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 3.14 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.08 Other | | 0.04362 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52435 -380.69984 -380.69984 -322.76039 85.841475 -642.03523 -412.08742 -380.69984 0 52500 -380.70025 -380.70025 6.876225 16.094161 33.715951 -29.181437 -380.70025 0 52600 -380.70027 -380.70027 -3.0484773 -0.62419724 -4.0151317 -4.5061029 -380.70027 0 52700 -380.70027 -380.70027 -0.020271516 -0.13738019 -0.098308159 0.1748738 -380.70027 0 52797 -380.70027 -380.70027 -0.010353731 -0.0091610554 -0.0090035092 -0.01289663 -380.70027 0 Loop time of 0.41683 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.699835595 -380.700266983 -380.700266983 Force two-norm initial, final = 0.672279 1.88709e-05 Force max component initial, final = 0.560295 1.12535e-05 Final line search alpha, max atom move = 1 1.12535e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34213 | 0.34213 | 0.34213 | 0.0 | 82.08 Neigh | 0.026232 | 0.026232 | 0.026232 | 0.0 | 6.29 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 3.00 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.0355 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 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 : 52797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52797 -380.72339 -380.72339 -148.21025 336.79899 -597.26365 -184.16608 -380.72339 0 52800 -380.72355 -380.72355 -11.058343 -23.312767 -0.79794788 -9.0643159 -380.72355 0 52900 -380.72362 -380.72362 -1.7618543 -1.7507625 -1.398664 -2.1361362 -380.72362 0 53000 -380.72362 -380.72362 -0.36958208 -0.93981143 -0.16317672 -0.005758079 -380.72362 0 53100 -380.72362 -380.72362 0.019662388 0.031181971 0.017478565 0.010326627 -380.72362 0 53200 -380.72362 -380.72362 -0.00041299372 -0.00026594481 -0.0001181663 -0.00085487005 -380.72362 0 53300 -380.72362 -380.72362 -8.5724265e-08 -1.1729389e-07 -8.5610913e-08 -5.4267996e-08 -380.72362 0 53400 -380.72362 -380.72362 -3.4612039e-10 3.190811e-10 -4.4126664e-11 -1.3133156e-09 -380.72362 0 53415 -380.72362 -380.72362 -4.1005475e-10 1.0485753e-09 -1.7406289e-09 -5.3811062e-10 -380.72362 0 Loop time of 0.660566 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.723393052 -380.723621611 -380.723621611 Force two-norm initial, final = 0.619987 2.13358e-12 Force max component initial, final = 0.52112 1.51917e-12 Final line search alpha, max atom move = 1 1.51917e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57424 | 0.57424 | 0.57424 | 0.0 | 86.93 Neigh | 0.0074849 | 0.0074849 | 0.0074849 | 0.0 | 1.13 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 2.83 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05939 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 53415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53415 -380.71795 -380.71795 34.627633 572.95762 -510.96635 41.891623 -380.71795 0 53500 -380.71817 -380.71817 2.2913724 3.6841505 4.6193764 -1.4294097 -380.71817 0 53600 -380.71818 -380.71818 1.0328217 0.64306897 -0.58821038 3.0436064 -380.71818 0 53700 -380.71818 -380.71818 -1.5836368 -2.0955393 -0.94449008 -1.710881 -380.71818 0 53800 -380.71818 -380.71818 -0.30407735 0.021398321 -0.60078437 -0.33284599 -380.71818 0 53900 -380.71818 -380.71818 -0.00020500699 -0.0011113604 0.000820692 -0.00032435262 -380.71818 0 54000 -380.71818 -380.71818 -1.8413561e-06 -2.0986582e-06 -1.1964941e-06 -2.2289158e-06 -380.71818 0 54100 -380.71818 -380.71818 -4.471376e-07 -5.1514262e-07 -3.360078e-07 -4.9026238e-07 -380.71818 0 54175 -380.71818 -380.71818 -2.5594814e-09 -1.2068092e-07 6.5842957e-08 4.7159524e-08 -380.71818 0 Loop time of 0.813991 on 1 procs for 760 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.717950198 -380.718177238 -380.718177238 Force two-norm initial, final = 0.670922 1.37186e-10 Force max component initial, final = 0.499867 1.05243e-10 Final line search alpha, max atom move = 1 1.05243e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71312 | 0.71312 | 0.71312 | 0.0 | 87.61 Neigh | 0.0039699 | 0.0039699 | 0.0039699 | 0.0 | 0.49 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 2.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.07352 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 54175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54175 -380.68169 -380.68169 187.30562 715.07442 -409.3318 256.17424 -380.68169 0 54200 -380.68201 -380.68201 11.321517 7.4773798 12.066653 14.420518 -380.68201 0 54300 -380.68203 -380.68203 0.050379687 0.16843788 0.23559676 -0.25289557 -380.68203 0 54400 -380.68204 -380.68204 0.15298942 0.15310205 0.11163416 0.19423204 -380.68204 0 54500 -380.68204 -380.68204 0.0020463613 0.0029485901 0.0019051 0.0012853938 -380.68204 0 54600 -380.68204 -380.68204 -3.4552665e-07 -7.1773305e-07 -8.3061582e-08 -2.3578533e-07 -380.68204 0 54700 -380.68204 -380.68204 -1.5023027e-08 -2.2083725e-08 -1.4295628e-08 -8.6897295e-09 -380.68204 0 54736 -380.68204 -380.68204 -8.7398328e-10 -6.4543142e-10 -3.6900813e-09 1.7135629e-09 -380.68204 0 Loop time of 0.630246 on 1 procs for 561 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 = -380.681687589 -380.682035319 -380.682035319 Force two-norm initial, final = 0.753499 4.19943e-12 Force max component initial, final = 0.623869 3.22112e-12 Final line search alpha, max atom move = 1 3.22112e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53337 | 0.53337 | 0.53337 | 0.0 | 84.63 Neigh | 0.021443 | 0.021443 | 0.021443 | 0.0 | 3.40 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 2.90 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.05649 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54736 -380.61412 -380.61412 270.23373 701.49803 -314.50338 423.70655 -380.61412 0 54800 -380.61463 -380.61463 8.1663147 20.295066 -10.930668 15.134547 -380.61463 0 54900 -380.61464 -380.61464 4.4227008 2.4502568 6.4215957 4.39625 -380.61464 0 55000 -380.61464 -380.61464 0.24261724 -0.087441724 0.67877017 0.13652329 -380.61464 0 55100 -380.61464 -380.61464 -1.368795 -2.6331614 -0.66694279 -0.80628073 -380.61464 0 55200 -380.61464 -380.61464 -0.041956639 -0.038928714 -0.042644629 -0.044296572 -380.61464 0 55277 -380.61464 -380.61464 -0.0012213363 0.0023369653 -0.0066512867 0.00065031244 -380.61464 0 Loop time of 0.610379 on 1 procs for 541 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 = -380.614116338 -380.614644516 -380.614644516 Force two-norm initial, final = 0.767883 1.15869e-05 Force max component initial, final = 0.612096 5.80675e-06 Final line search alpha, max atom move = 1 5.80675e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51608 | 0.51608 | 0.51608 | 0.0 | 84.55 Neigh | 0.021921 | 0.021921 | 0.021921 | 0.0 | 3.59 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 3.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05341 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 55277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55277 -380.51602 -380.51602 280.42531 556.03183 -239.98527 525.22939 -380.51602 0 55300 -380.5167 -380.5167 -73.451891 -80.870536 -102.57746 -36.907681 -380.5167 0 55400 -380.51677 -380.51677 8.0813634 -0.58845492 -0.68031636 25.512861 -380.51677 0 55500 -380.51678 -380.51678 -0.78454954 -0.73813613 -1.5357305 -0.079782043 -380.51678 0 55600 -380.51678 -380.51678 0.1044569 0.41475088 0.37099483 -0.47237502 -380.51678 0 55700 -380.51678 -380.51678 0.00080944162 0.00070869721 0.00017402491 0.0015456027 -380.51678 0 55800 -380.51678 -380.51678 -3.7166271e-06 -1.4966205e-06 -6.7213645e-07 -8.9811243e-06 -380.51678 0 55900 -380.51678 -380.51678 -1.8064514e-09 -1.4213504e-09 4.126385e-09 -8.1243888e-09 -380.51678 0 55902 -380.51678 -380.51678 -1.7618119e-08 -1.0097219e-08 -3.9232737e-08 -3.5243996e-09 -380.51678 0 Loop time of 0.733108 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.516017459 -380.516776974 -380.516776974 Force two-norm initial, final = 0.703903 3.69757e-11 Force max component initial, final = 0.485253 3.42555e-11 Final line search alpha, max atom move = 1 3.42555e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59563 | 0.59563 | 0.59563 | 0.0 | 81.25 Neigh | 0.052766 | 0.052766 | 0.052766 | 0.0 | 7.20 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 3.05 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.06155 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 55902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55902 -380.3901 -380.3901 223.40717 288.01981 -200.64767 582.84937 -380.3901 0 56000 -380.39124 -380.39124 -1.1354646 -3.3512293 0.22737083 -0.28253542 -380.39124 0 56100 -380.39124 -380.39124 0.3646522 -1.4861298 -0.85118973 3.4312761 -380.39124 0 56200 -380.39124 -380.39124 -1.2039543 0.23879229 -0.10981826 -3.7408369 -380.39124 0 56300 -380.39124 -380.39124 -0.0055231718 -0.013407342 -0.033328494 0.03016632 -380.39124 0 56400 -380.39124 -380.39124 -0.01483499 -0.022628071 -0.0070057149 -0.014871185 -380.39124 0 56500 -380.39124 -380.39124 -1.0758287e-05 -2.1056373e-05 -6.3532202e-07 -1.0583167e-05 -380.39124 0 56600 -380.39124 -380.39124 -1.4282485e-07 3.0384168e-07 -5.4022028e-07 -1.9209593e-07 -380.39124 0 56700 -380.39124 -380.39124 -3.0345748e-09 -3.6032757e-09 -2.1705232e-08 1.6204783e-08 -380.39124 0 56732 -380.39124 -380.39124 1.4956096e-08 1.5524075e-08 1.8846375e-08 1.0497838e-08 -380.39124 0 Loop time of 0.926957 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.390098258 -380.391242768 -380.391242768 Force two-norm initial, final = 0.603077 2.42325e-11 Force max component initial, final = 0.508754 1.64569e-11 Final line search alpha, max atom move = 1 1.64569e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77503 | 0.77503 | 0.77503 | 0.0 | 83.61 Neigh | 0.043115 | 0.043115 | 0.043115 | 0.0 | 4.65 Comm | 0.027434 | 0.027434 | 0.027434 | 0.0 | 2.96 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.09 Other | | 0.08034 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56732 -380.24043 -380.24043 107.47076 -101.36027 -205.0778 628.85034 -380.24043 0 56800 -380.24224 -380.24224 0.80898208 11.852007 1.8922469 -11.317307 -380.24224 0 56900 -380.24229 -380.24229 -0.49012658 -0.096743517 0.2063154 -1.5799516 -380.24229 0 57000 -380.24229 -380.24229 0.022764031 0.10924418 -0.1269352 0.085983123 -380.24229 0 57100 -380.24229 -380.24229 9.918371e-05 -0.00045478075 -0.0008100428 0.0015623747 -380.24229 0 57200 -380.24229 -380.24229 -9.092448e-07 -2.0273772e-06 -1.7277599e-06 1.0274027e-06 -380.24229 0 57300 -380.24229 -380.24229 7.2218124e-08 1.488904e-07 2.1642582e-08 4.6121388e-08 -380.24229 0 57395 -380.24229 -380.24229 -2.2765752e-09 1.3613883e-09 -4.9732303e-09 -3.2178837e-09 -380.24229 0 Loop time of 0.752309 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.240425917 -380.242292967 -380.242292967 Force two-norm initial, final = 0.599814 6.10047e-12 Force max component initial, final = 0.549004 4.34287e-12 Final line search alpha, max atom move = 1 4.34287e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63078 | 0.63078 | 0.63078 | 0.0 | 83.85 Neigh | 0.03399 | 0.03399 | 0.03399 | 0.0 | 4.52 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 2.91 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.06483 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57395 -380.07285 -380.07285 32.527724 -404.15446 -180.27196 682.00959 -380.07285 0 57400 -380.07477 -380.07477 -17.052152 137.01834 -241.94634 53.771552 -380.07477 0 57500 -380.07594 -380.07594 -2.1275848 17.377775 -19.821083 -3.9394467 -380.07594 0 57600 -380.07595 -380.07595 -0.72733381 -1.6519879 2.2895411 -2.8195547 -380.07595 0 57700 -380.07595 -380.07595 -0.48342036 -1.3678875 1.0767389 -1.1591125 -380.07595 0 57800 -380.07595 -380.07595 0.0022438181 0.0033472736 0.0046390773 -0.0012548966 -380.07595 0 57879 -380.07595 -380.07595 1.0921622e-05 9.6886304e-05 -0.00026712582 0.00020300439 -380.07595 0 Loop time of 0.592399 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.072853412 -380.075949226 -380.075949226 Force two-norm initial, final = 0.730331 6.22082e-07 Force max component initial, final = 0.595498 2.33278e-07 Final line search alpha, max atom move = 1 2.33278e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47445 | 0.47445 | 0.47445 | 0.0 | 80.09 Neigh | 0.048865 | 0.048865 | 0.048865 | 0.0 | 8.25 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 3.09 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.05018 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 57879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57879 -379.8973 -379.8973 58.646795 -466.56811 -83.030761 725.53926 -379.8973 0 57900 -379.90121 -379.90121 -28.481784 14.782321 -31.980266 -68.247406 -379.90121 0 58000 -379.90191 -379.90191 -0.42710647 -5.1354826 -5.0976228 8.951786 -379.90191 0 58100 -379.90191 -379.90191 1.8776314 1.274009 -0.58221092 4.941096 -379.90191 0 58200 -379.90191 -379.90191 -2.6312927 -3.6192168 -2.9713095 -1.3033517 -379.90191 0 58300 -379.90192 -379.90192 0.033421725 -0.016863246 0.21717965 -0.10005122 -379.90192 0 58400 -379.90192 -379.90192 0.0014003516 -0.00075736614 0.0094898945 -0.0045314734 -379.90192 0 58500 -379.90192 -379.90192 0.00061876399 0.0033003188 -0.00057429707 -0.00086972979 -379.90192 0 58600 -379.90192 -379.90192 -2.5619025e-07 5.2947071e-06 5.6920518e-07 -6.632483e-06 -379.90192 0 58689 -379.90192 -379.90192 6.5664436e-08 2.640645e-08 7.2430753e-08 9.8156105e-08 -379.90192 0 Loop time of 0.994501 on 1 procs for 810 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 = -379.897298448 -379.901915528 -379.901915528 Force two-norm initial, final = 0.784256 1.11201e-10 Force max component initial, final = 0.633608 8.56936e-11 Final line search alpha, max atom move = 1 8.56936e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80893 | 0.80893 | 0.80893 | 0.0 | 81.34 Neigh | 0.069205 | 0.069205 | 0.069205 | 0.0 | 6.96 Comm | 0.030068 | 0.030068 | 0.030068 | 0.0 | 3.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.08526 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 124 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 : 58689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58689 -379.72593 -379.72593 122.6449 -381.71333 18.523222 731.12481 -379.72593 0 58700 -379.73026 -379.73026 -18.808434 -61.747322 9.2053461 -3.8833259 -379.73026 0 58800 -379.73166 -379.73166 6.6486356 12.892753 -2.8581826 9.911336 -379.73166 0 58900 -379.73169 -379.73169 4.3642362 0.64149545 0.95941737 11.491796 -379.73169 0 59000 -379.73171 -379.73171 -1.425398 -5.9189189 2.5405118 -0.89778677 -379.73171 0 59100 -379.73171 -379.73171 0.096421063 0.54670243 -0.50623099 0.24879174 -379.73171 0 59200 -379.73171 -379.73171 0.090067135 0.1407419 0.020917458 0.10854204 -379.73171 0 59300 -379.73171 -379.73171 0.0058948152 0.028002144 -0.0052901537 -0.005027545 -379.73171 0 59400 -379.73171 -379.73171 0.0048880496 0.0049374606 0.004843234 0.0048834541 -379.73171 0 59490 -379.73171 -379.73171 6.1716727e-08 5.3879463e-08 4.4757449e-08 8.6513268e-08 -379.73171 0 Loop time of 0.955167 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.725934551 -379.731714015 -379.731714015 Force two-norm initial, final = 0.755322 1.6351e-10 Force max component initial, final = 0.638664 7.55585e-11 Final line search alpha, max atom move = 1 7.55585e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75685 | 0.75685 | 0.75685 | 0.0 | 79.24 Neigh | 0.089034 | 0.089034 | 0.089034 | 0.0 | 9.32 Comm | 0.029812 | 0.029812 | 0.029812 | 0.0 | 3.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07847 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 59490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59490 -379.56904 -379.56904 163.93901 -261.26753 52.839849 700.24472 -379.56904 0 59500 -379.57342 -379.57342 -42.416404 44.62965 36.677959 -208.55682 -379.57342 0 59600 -379.57503 -379.57503 1.3205666 17.333472 9.0214343 -22.393207 -379.57503 0 59700 -379.57503 -379.57503 -0.42824996 -5.1171227 -0.59090725 4.4232801 -379.57503 0 59800 -379.57503 -379.57503 2.6427484 3.0667752 3.0736811 1.7877889 -379.57503 0 59900 -379.57503 -379.57503 0.42237057 -1.1224933 2.4516981 -0.062093057 -379.57503 0 60000 -379.57503 -379.57503 0.11346049 -0.012352591 0.66159197 -0.3088579 -379.57503 0 60100 -379.57503 -379.57503 -0.31981879 -0.57330941 -0.1529002 -0.23324676 -379.57503 0 60200 -379.57503 -379.57503 0.023254233 0.071962777 -0.11375435 0.11155427 -379.57503 0 60300 -379.57503 -379.57503 -0.0004248595 -0.00055100373 -0.00040496883 -0.00031860596 -379.57503 0 60400 -379.57503 -379.57503 3.2938194e-08 4.175875e-08 1.1791773e-07 -6.0861895e-08 -379.57503 0 60437 -379.57503 -379.57503 -2.0910182e-09 -4.9037764e-09 -4.8403707e-09 3.4710923e-09 -379.57503 0 Loop time of 1.07745 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.569036879 -379.575032602 -379.575032602 Force two-norm initial, final = 0.692517 7.67186e-12 Force max component initial, final = 0.611944 4.28882e-12 Final line search alpha, max atom move = 1 4.28882e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91117 | 0.91117 | 0.91117 | 0.0 | 84.57 Neigh | 0.038236 | 0.038236 | 0.038236 | 0.0 | 3.55 Comm | 0.031352 | 0.031352 | 0.031352 | 0.0 | 2.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.09 Other | | 0.09549 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60437 -379.43283 -379.43283 161.21252 -167.44899 -6.1490957 657.23566 -379.43283 0 60500 -379.43793 -379.43793 5.4252994 52.705489 31.4169 -67.846491 -379.43793 0 60600 -379.43817 -379.43817 -0.92523109 -3.2286815 0.90514456 -0.45215628 -379.43817 0 60700 -379.43817 -379.43817 -3.5775005 -2.6718222 -4.9464718 -3.1142074 -379.43817 0 60800 -379.43817 -379.43817 0.0059779873 0.045229708 0.0036876831 -0.03098343 -379.43817 0 60900 -379.43817 -379.43817 -0.0029615027 -0.0036256494 0.001832769 -0.0070916277 -379.43817 0 61000 -379.43817 -379.43817 -0.00059696964 -0.0083089914 0.0030934716 0.0034246108 -379.43817 0 61100 -379.43817 -379.43817 -2.9357043e-07 -4.1893251e-05 5.4816219e-06 3.5530918e-05 -379.43817 0 61200 -379.43817 -379.43817 -2.7808e-07 -3.442348e-07 -3.7281262e-07 -1.1719257e-07 -379.43817 0 61228 -379.43817 -379.43817 -1.2848858e-06 -9.2980646e-07 -1.6240944e-06 -1.3007565e-06 -379.43817 0 Loop time of 0.902452 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 = -379.43283333 -379.43817417 -379.43817417 Force two-norm initial, final = 0.627137 2.02356e-09 Force max component initial, final = 0.574644 1.42057e-09 Final line search alpha, max atom move = 1 1.42057e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74777 | 0.74777 | 0.74777 | 0.0 | 82.86 Neigh | 0.049139 | 0.049139 | 0.049139 | 0.0 | 5.45 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 2.99 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.10 Other | | 0.07744 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 61228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61228 -379.32051 -379.32051 129.97379 -129.48589 -106.05856 625.46582 -379.32051 0 61300 -379.32449 -379.32449 -119.80814 -121.69068 -102.30499 -135.42873 -379.32449 0 61400 -379.32483 -379.32483 -11.648777 -15.054053 -11.338884 -8.5533941 -379.32483 0 61500 -379.32484 -379.32484 -0.84044376 0.11755422 -1.1046024 -1.5342831 -379.32484 0 61600 -379.32484 -379.32484 -0.43459661 1.6382224 -1.9257639 -1.0162483 -379.32484 0 61700 -379.32484 -379.32484 -0.056010248 -0.053508963 -0.053569585 -0.060952196 -379.32484 0 61800 -379.32484 -379.32484 0.00044223594 0.0017170859 -0.0011210472 0.00073066912 -379.32484 0 61900 -379.32484 -379.32484 5.3991107e-05 5.5802023e-05 6.3102701e-05 4.3068596e-05 -379.32484 0 61996 -379.32484 -379.32484 -1.2853853e-07 -1.1686793e-07 -1.3776977e-07 -1.3097788e-07 -379.32484 0 Loop time of 0.910252 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.320507899 -379.324839267 -379.324839267 Force two-norm initial, final = 0.591276 2.96286e-10 Force max component initial, final = 0.547145 1.20576e-10 Final line search alpha, max atom move = 1 1.20576e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74494 | 0.74494 | 0.74494 | 0.0 | 81.84 Neigh | 0.058802 | 0.058802 | 0.058802 | 0.0 | 6.46 Comm | 0.027617 | 0.027617 | 0.027617 | 0.0 | 3.03 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.09 Other | | 0.07793 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 113 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 : 61996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61996 -379.2333 -379.2333 60.962094 -203.43286 -194.07935 580.39848 -379.2333 0 62000 -379.2348 -379.2348 -65.602493 83.287489 -103.2594 -176.83556 -379.2348 0 62100 -379.23626 -379.23626 -9.3462535 6.248389 -0.13528688 -34.151863 -379.23626 0 62200 -379.23631 -379.23631 -4.6729297 -5.0598225 -2.9402881 -6.0186787 -379.23631 0 62300 -379.23631 -379.23631 -0.2819615 -0.58367814 -0.36427852 0.10207218 -379.23631 0 62400 -379.23631 -379.23631 0.029956988 0.03792324 0.02361738 0.028330343 -379.23631 0 62500 -379.23631 -379.23631 0.00017059071 0.00020790351 6.92957e-05 0.00023457293 -379.23631 0 62600 -379.23631 -379.23631 1.2976013e-05 6.7123848e-06 1.5632965e-05 1.6582688e-05 -379.23631 0 62700 -379.23631 -379.23631 2.4486372e-08 -7.345965e-08 -4.5972556e-08 1.9289132e-07 -379.23631 0 62800 -379.23631 -379.23631 -3.3460234e-08 -8.0365264e-08 -1.7123593e-08 -2.8918446e-09 -379.23631 0 62819 -379.23631 -379.23631 4.6751788e-09 4.1446786e-09 1.3016113e-08 -3.1352549e-09 -379.23631 0 Loop time of 0.96734 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.233302706 -379.236310288 -379.236310288 Force two-norm initial, final = 0.578337 1.69907e-11 Force max component initial, final = 0.507962 1.13967e-11 Final line search alpha, max atom move = 1 1.13967e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76791 | 0.76791 | 0.76791 | 0.0 | 79.38 Neigh | 0.086795 | 0.086795 | 0.086795 | 0.0 | 8.97 Comm | 0.030748 | 0.030748 | 0.030748 | 0.0 | 3.18 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.08085 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62819 -379.16893 -379.16893 -68.669849 -448.89421 -220.43933 463.32399 -379.16893 0 62900 -379.17033 -379.17033 14.484833 8.4205121 15.011974 20.022013 -379.17033 0 63000 -379.17036 -379.17036 0.0796695 -0.24879493 2.3238325 -1.8360291 -379.17036 0 63100 -379.17036 -379.17036 0.13332623 -0.039581347 0.19731662 0.24224341 -379.17036 0 63200 -379.17036 -379.17036 -0.00089021994 -0.0029214881 -0.0028161341 0.0030669624 -379.17036 0 63300 -379.17036 -379.17036 -1.6950484e-07 -1.1567563e-06 2.9915213e-06 -2.3432795e-06 -379.17036 0 63328 -379.17036 -379.17036 -3.5689898e-06 -2.105517e-06 -2.351017e-06 -6.2504354e-06 -379.17036 0 Loop time of 0.634671 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.168927221 -379.170360908 -379.170360908 Force two-norm initial, final = 0.601492 6.16682e-09 Force max component initial, final = 0.40565 5.47077e-09 Final line search alpha, max atom move = 1 5.47077e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50146 | 0.50146 | 0.50146 | 0.0 | 79.01 Neigh | 0.059155 | 0.059155 | 0.059155 | 0.0 | 9.32 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.09 Other | | 0.05352 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63328 -379.12343 -379.12343 -144.65772 -556.20016 -194.22168 316.44869 -379.12343 0 63400 -379.12393 -379.12393 -22.507592 -11.728956 -34.295681 -21.49814 -379.12393 0 63500 -379.12396 -379.12396 -2.4546791 -0.93449166 -6.2893445 -0.14020099 -379.12396 0 63600 -379.12396 -379.12396 1.5406733 1.0493285 -4.4714731 8.0441646 -379.12396 0 63700 -379.12397 -379.12397 -0.9367676 -1.3764015 -0.93816734 -0.49573392 -379.12397 0 63800 -379.12397 -379.12397 -0.022710159 -0.090532804 -0.0098923192 0.032294645 -379.12397 0 63900 -379.12397 -379.12397 -0.00016925897 -8.5513829e-05 -0.00024765554 -0.00017460755 -379.12397 0 64000 -379.12397 -379.12397 1.8276567e-05 4.7628432e-06 3.2891759e-05 1.7175098e-05 -379.12397 0 64100 -379.12397 -379.12397 8.9232891e-08 5.243373e-07 2.5510801e-07 -5.1174664e-07 -379.12397 0 64179 -379.12397 -379.12397 -4.4685819e-08 -5.2383659e-08 -4.4397523e-08 -3.7276274e-08 -379.12397 0 Loop time of 0.971457 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.123431869 -379.123965698 -379.123965698 Force two-norm initial, final = 0.586702 6.87889e-11 Force max component initial, final = 0.487046 4.58853e-11 Final line search alpha, max atom move = 1 4.58853e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81097 | 0.81097 | 0.81097 | 0.0 | 83.48 Neigh | 0.046133 | 0.046133 | 0.046133 | 0.0 | 4.75 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 2.96 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.08447 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64179 -379.09792 -379.09792 -104.61374 -365.04652 -127.2735 178.47881 -379.09792 0 64200 -379.09804 -379.09804 -13.285414 -6.5478832 -4.6592092 -28.649149 -379.09804 0 64300 -379.09809 -379.09809 0.48464237 -5.0964445 8.7882643 -2.2378926 -379.09809 0 64400 -379.09809 -379.09809 0.00097655928 0.25416785 -0.32697598 0.075737805 -379.09809 0 64500 -379.09809 -379.09809 0.00040542114 0.00043782541 0.00073617616 4.2261854e-05 -379.09809 0 64527 -379.09809 -379.09809 -0.0004437824 -0.00047033053 -0.00021171307 -0.00064930359 -379.09809 0 Loop time of 0.396469 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.097915877 -379.098087137 -379.098087137 Force two-norm initial, final = 0.373335 1.09532e-06 Force max component initial, final = 0.319665 5.68469e-07 Final line search alpha, max atom move = 1 5.68469e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33223 | 0.33223 | 0.33223 | 0.0 | 83.80 Neigh | 0.017113 | 0.017113 | 0.017113 | 0.0 | 4.32 Comm | 0.011753 | 0.011753 | 0.011753 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.09 Other | | 0.03493 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64527 -379.09465 -379.09465 -14.757656 -33.308904 -34.505908 23.541843 -379.09465 0 64600 -379.09468 -379.09468 -6.3815555 -5.2156636 -7.1563837 -6.7726193 -379.09468 0 64700 -379.09468 -379.09468 0.078697181 -1.2926862 -0.020407514 1.5491853 -379.09468 0 64800 -379.09469 -379.09469 -0.061250509 -0.10948093 0.13806419 -0.21233478 -379.09469 0 64900 -379.09469 -379.09469 0.0019241076 0.0057491534 -0.0016503037 0.001673473 -379.09469 0 65000 -379.09469 -379.09469 6.3688763e-07 4.8345081e-06 8.1694106e-06 -1.1093256e-05 -379.09469 0 65100 -379.09469 -379.09469 -2.1199213e-08 -1.7630908e-09 -4.1500635e-08 -2.0333915e-08 -379.09469 0 65136 -379.09469 -379.09469 -3.6403893e-09 -2.5276372e-09 -6.1015416e-09 -2.2919889e-09 -379.09469 0 Loop time of 0.696997 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 = -379.094649515 -379.094685166 -379.094685166 Force two-norm initial, final = 0.047739 1.04601e-11 Force max component initial, final = 0.0302157 5.34298e-12 Final line search alpha, max atom move = 1 5.34298e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58256 | 0.58256 | 0.58256 | 0.0 | 83.58 Neigh | 0.030666 | 0.030666 | 0.030666 | 0.0 | 4.40 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 2.99 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.06215 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 65136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65136 -379.11407 -379.11407 70.813091 308.87871 61.399235 -157.83868 -379.11407 0 65200 -379.11421 -379.11421 -3.2220447 -4.7286807 -5.5897515 0.65229806 -379.11421 0 65300 -379.11422 -379.11422 -1.0864559 -3.3335382 -0.94011352 1.0142841 -379.11422 0 65400 -379.11422 -379.11422 -1.5352313 -1.3481035 -1.5357761 -1.7218143 -379.11422 0 65500 -379.11422 -379.11422 0.73278706 0.6083327 2.9507385 -1.36071 -379.11422 0 65600 -379.11422 -379.11422 5.9123435e-05 -0.00045765757 -0.0001410977 0.00077612558 -379.11422 0 65700 -379.11422 -379.11422 1.5383633e-06 1.7429225e-05 -4.7237505e-06 -8.0903846e-06 -379.11422 0 65800 -379.11422 -379.11422 -2.0259278e-08 1.2113112e-07 5.7647408e-08 -2.3955636e-07 -379.11422 0 65900 -379.11422 -379.11422 -1.0765185e-09 6.1596231e-09 -1.7798129e-08 8.4089509e-09 -379.11422 0 65954 -379.11422 -379.11422 -3.4284602e-09 -2.1960826e-09 -4.8333621e-09 -3.255936e-09 -379.11422 0 Loop time of 0.927282 on 1 procs for 818 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 = -379.11407157 -379.114223455 -379.114223455 Force two-norm initial, final = 0.309004 6.91591e-12 Force max component initial, final = 0.270474 4.2325e-12 Final line search alpha, max atom move = 1 4.2325e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78965 | 0.78965 | 0.78965 | 0.0 | 85.16 Neigh | 0.025955 | 0.025955 | 0.025955 | 0.0 | 2.80 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 2.88 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.08387 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65954 -379.15501 -379.15501 103.73793 535.9369 137.5534 -362.27653 -379.15501 0 66000 -379.15554 -379.15554 12.656148 -4.5401844 42.290993 0.21763593 -379.15554 0 66100 -379.15563 -379.15563 10.63103 18.941593 11.74624 1.2052571 -379.15563 0 66200 -379.15563 -379.15563 0.37722219 -1.391242 1.1399045 1.3830041 -379.15563 0 66300 -379.15563 -379.15563 -0.035943473 -0.01277496 -0.083589141 -0.011466317 -379.15563 0 66400 -379.15563 -379.15563 -0.060007062 -0.029043432 -0.052733627 -0.098244126 -379.15563 0 66500 -379.15563 -379.15563 -0.0015069809 -0.0057591899 0.0071339269 -0.0058956797 -379.15563 0 66600 -379.15563 -379.15563 -3.0856646e-05 0.00021613168 -0.00021072745 -9.7974162e-05 -379.15563 0 66700 -379.15563 -379.15563 -6.2857085e-06 -6.2388941e-06 -7.4103813e-06 -5.2078502e-06 -379.15563 0 66800 -379.15563 -379.15563 -3.7889437e-09 -3.5252457e-09 -4.5915296e-09 -3.2500558e-09 -379.15563 0 66819 -379.15563 -379.15563 3.622769e-09 7.7678431e-10 6.4845582e-09 3.6069646e-09 -379.15563 0 Loop time of 0.986524 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.155006018 -379.155632414 -379.155632414 Force two-norm initial, final = 0.580401 7.17662e-12 Force max component initial, final = 0.469303 5.67812e-12 Final line search alpha, max atom move = 1 5.67812e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82866 | 0.82866 | 0.82866 | 0.0 | 84.00 Neigh | 0.039503 | 0.039503 | 0.039503 | 0.0 | 4.00 Comm | 0.029321 | 0.029321 | 0.029321 | 0.0 | 2.97 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.09 Other | | 0.08793 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 66819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66819 -379.21674 -379.21674 26.111607 499.00493 179.23743 -599.90754 -379.21674 0 66900 -379.21851 -379.21851 -62.224125 -34.946882 -51.767295 -99.958198 -379.21851 0 67000 -379.21862 -379.21862 1.4599503 9.1130066 -2.7013999 -2.0317558 -379.21862 0 67100 -379.21862 -379.21862 0.06030828 0.20753014 0.2130232 -0.23962849 -379.21862 0 67200 -379.21862 -379.21862 -0.070071759 -0.080050298 -0.068595519 -0.061569461 -379.21862 0 67300 -379.21862 -379.21862 -6.948728e-05 0.00048938489 0.00016630657 -0.00086415329 -379.21862 0 67400 -379.21862 -379.21862 -1.2400328e-05 -1.7509525e-05 -8.9624012e-06 -1.0729057e-05 -379.21862 0 67454 -379.21862 -379.21862 -1.214468e-06 -1.0704979e-06 -1.5127261e-06 -1.06018e-06 -379.21862 0 Loop time of 0.726526 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.216744092 -379.218621182 -379.218621182 Force two-norm initial, final = 0.70507 1.89344e-09 Force max component initial, final = 0.525296 1.32424e-09 Final line search alpha, max atom move = 1 1.32424e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59195 | 0.59195 | 0.59195 | 0.0 | 81.48 Neigh | 0.047862 | 0.047862 | 0.047862 | 0.0 | 6.59 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 3.09 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06344 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 89 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 : 67454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67454 -379.30348 -379.30348 -159.11214 199.0874 181.79976 -858.22357 -379.30348 0 67500 -379.30751 -379.30751 -49.904204 -64.149663 -115.41773 29.854777 -379.30751 0 67600 -379.30779 -379.30779 5.3123199 0.4565855 7.4655465 8.0148278 -379.30779 0 67700 -379.3078 -379.3078 -0.91743104 2.1366435 -2.8671009 -2.0218357 -379.3078 0 67800 -379.3078 -379.3078 -0.52205572 1.3092434 -3.1775345 0.30212395 -379.3078 0 67900 -379.3078 -379.3078 0.021711231 0.018781207 0.061996681 -0.015644196 -379.3078 0 68000 -379.3078 -379.3078 0.0086493659 -0.021084722 0.033515134 0.013517686 -379.3078 0 68047 -379.3078 -379.3078 -0.021556172 -0.011852007 -0.016924305 -0.035892206 -379.3078 0 Loop time of 0.671552 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.30347644 -379.307798624 -379.307798624 Force two-norm initial, final = 0.798516 3.63902e-05 Force max component initial, final = 0.751324 3.14294e-05 Final line search alpha, max atom move = 1 3.14294e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55116 | 0.55116 | 0.55116 | 0.0 | 82.07 Neigh | 0.039605 | 0.039605 | 0.039605 | 0.0 | 5.90 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 3.15 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.05887 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 73 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 : 68047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68047 -379.42194 -379.42194 -277.22054 29.546003 136.64918 -997.85679 -379.42194 0 68100 -379.42763 -379.42763 -219.70565 -344.78814 -271.10911 -43.219711 -379.42763 0 68200 -379.42792 -379.42792 11.213299 -5.2613002 54.419537 -15.518338 -379.42792 0 68300 -379.42798 -379.42798 0.84327816 4.2489532 -0.45579324 -1.2633254 -379.42798 0 68400 -379.42798 -379.42798 0.06076071 -2.0420249 3.2071592 -0.98285211 -379.42798 0 68500 -379.42798 -379.42798 -0.023916538 -0.0075764331 -0.030052641 -0.034120541 -379.42798 0 68600 -379.42798 -379.42798 0.00032370697 0.00024545742 0.0003702857 0.00035537779 -379.42798 0 68700 -379.42798 -379.42798 -7.7239423e-06 -2.6595981e-05 2.9967101e-06 4.2744454e-07 -379.42798 0 68770 -379.42798 -379.42798 5.774425e-09 -8.387946e-09 -2.5590832e-08 5.1302053e-08 -379.42798 0 Loop time of 0.848919 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.421944132 -379.427978234 -379.427978234 Force two-norm initial, final = 0.900264 1.00728e-10 Force max component initial, final = 0.873161 4.48986e-11 Final line search alpha, max atom move = 1 4.48986e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68383 | 0.68383 | 0.68383 | 0.0 | 80.55 Neigh | 0.062948 | 0.062948 | 0.062948 | 0.0 | 7.42 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 3.15 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.09 Other | | 0.07438 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68770 -379.57095 -379.57095 -300.88657 50.190691 50.656662 -1003.5071 -379.57095 0 68800 -379.57638 -379.57638 -81.006616 210.98937 -299.23712 -154.7721 -379.57638 0 68900 -379.57717 -379.57717 -13.028517 -26.25484 -9.1907701 -3.6399415 -379.57717 0 69000 -379.57718 -379.57718 -0.39270431 0.43254852 -0.38498185 -1.2256796 -379.57718 0 69100 -379.57718 -379.57718 -0.15811086 0.072611631 -0.34647584 -0.20046836 -379.57718 0 69123 -379.57718 -379.57718 -0.19009304 -0.24006368 -0.057775118 -0.27244031 -379.57718 0 Loop time of 0.42028 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.570949689 -379.577182569 -379.577182569 Force two-norm initial, final = 0.906036 0.000328521 Force max component initial, final = 0.877636 0.000238296 Final line search alpha, max atom move = 1 0.000238296 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31504 | 0.31504 | 0.31504 | 0.0 | 74.96 Neigh | 0.05628 | 0.05628 | 0.05628 | 0.0 | 13.39 Comm | 0.014292 | 0.014292 | 0.014292 | 0.0 | 3.40 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.08 Other | | 0.03423 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 69123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69123 -379.74225 -379.74225 -268.06684 165.28476 -25.931966 -943.55331 -379.74225 0 69200 -379.74799 -379.74799 -107.4347 -117.77318 -155.83183 -48.69909 -379.74799 0 69300 -379.74805 -379.74805 3.944316 5.1195238 1.0005008 5.7129235 -379.74805 0 69400 -379.74805 -379.74805 -2.6510157 -2.3332747 -2.8508379 -2.7689344 -379.74805 0 69500 -379.74805 -379.74805 0.0037976478 0.15015061 -0.95929286 0.82053519 -379.74805 0 69600 -379.74805 -379.74805 0.021620392 0.026270783 0.019878883 0.01871151 -379.74805 0 69700 -379.74805 -379.74805 -0.00067952869 -0.00089539796 -0.00059618647 -0.00054700165 -379.74805 0 69800 -379.74805 -379.74805 1.163975e-05 -1.5667851e-05 1.8978024e-05 3.1609076e-05 -379.74805 0 69900 -379.74805 -379.74805 1.8531121e-09 9.4054227e-09 5.2639861e-09 -9.1100726e-09 -379.74805 0 70000 -379.74805 -379.74805 3.6165381e-09 -3.7141036e-10 4.8632796e-09 6.3577451e-09 -379.74805 0 70031 -379.74805 -379.74805 3.835717e-09 4.5763727e-09 3.8051435e-09 3.1256348e-09 -379.74805 0 Loop time of 1.00545 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.742254211 -379.748052695 -379.748052695 Force two-norm initial, final = 0.870104 6.44276e-12 Force max component initial, final = 0.824823 3.99826e-12 Final line search alpha, max atom move = 1 3.99826e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84555 | 0.84555 | 0.84555 | 0.0 | 84.10 Neigh | 0.036743 | 0.036743 | 0.036743 | 0.0 | 3.65 Comm | 0.030085 | 0.030085 | 0.030085 | 0.0 | 2.99 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.09 Other | | 0.09193 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70031 -379.92516 -379.92516 -208.24507 310.9939 -50.674205 -885.05492 -379.92516 0 70100 -379.93023 -379.93023 28.403895 -13.794957 144.25256 -45.245921 -379.93023 0 70200 -379.93036 -379.93036 0.38788296 3.2525391 -1.760388 -0.32850231 -379.93036 0 70300 -379.93036 -379.93036 -2.5053632 -3.2829902 -2.1198023 -2.113297 -379.93036 0 70400 -379.93036 -379.93036 2.2367065 2.1454434 2.5108661 2.05381 -379.93036 0 70500 -379.93036 -379.93036 0.032203213 0.027804682 0.044825737 0.023979219 -379.93036 0 70600 -379.93036 -379.93036 0.013851549 0.038881334 0.013071632 -0.010398318 -379.93036 0 70700 -379.93036 -379.93036 0.0002256633 0.00037531254 0.0002268033 7.4874049e-05 -379.93036 0 70800 -379.93036 -379.93036 7.6979328e-08 -2.471762e-08 1.5188703e-07 1.0376858e-07 -379.93036 0 70850 -379.93036 -379.93036 3.3956385e-08 2.4053612e-07 -6.0141648e-09 -1.3265281e-07 -379.93036 0 Loop time of 0.917807 on 1 procs for 819 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 = -379.925160812 -379.930362297 -379.930362297 Force two-norm initial, final = 0.855043 2.42369e-10 Force max component initial, final = 0.773416 2.10077e-10 Final line search alpha, max atom move = 1 2.10077e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75942 | 0.75942 | 0.75942 | 0.0 | 82.74 Neigh | 0.046194 | 0.046194 | 0.046194 | 0.0 | 5.03 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 3.08 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.10 Other | | 0.08287 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 70850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70850 -380.10815 -380.10815 -160.75886 418.66961 -4.5188363 -896.42737 -380.10815 0 70900 -380.11276 -380.11276 -11.591615 -15.145519 21.731407 -41.360735 -380.11276 0 71000 -380.11286 -380.11286 1.345856 2.1079143 2.3583922 -0.42873862 -380.11286 0 71100 -380.11286 -380.11286 1.1662269 0.73318199 2.1168075 0.64869104 -380.11286 0 71200 -380.11286 -380.11286 0.10817201 0.02269182 -0.23750072 0.53932492 -380.11286 0 71300 -380.11286 -380.11286 0.0085248413 -0.1622418 -0.019181808 0.20699813 -380.11286 0 71400 -380.11286 -380.11286 -0.00011250131 1.0264211e-05 0.00035947827 -0.00070724641 -380.11286 0 71500 -380.11286 -380.11286 -1.4290794e-05 1.5873652e-05 -4.9796058e-05 -8.9499751e-06 -380.11286 0 71600 -380.11286 -380.11286 -2.6138358e-08 -2.8608225e-08 -1.847476e-08 -3.1332089e-08 -380.11286 0 71700 -380.11286 -380.11286 6.2954235e-09 5.3060213e-09 5.5988022e-09 7.981447e-09 -380.11286 0 71741 -380.11286 -380.11286 -5.9695649e-09 -4.0794061e-09 -9.5039631e-09 -4.3253254e-09 -380.11286 0 Loop time of 0.948099 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 = -380.108148787 -380.11286456 -380.11286456 Force two-norm initial, final = 0.894348 1.04493e-11 Force max component initial, final = 0.783169 8.30284e-12 Final line search alpha, max atom move = 1 8.30284e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7951 | 0.7951 | 0.7951 | 0.0 | 83.86 Neigh | 0.03683 | 0.03683 | 0.03683 | 0.0 | 3.88 Comm | 0.028806 | 0.028806 | 0.028806 | 0.0 | 3.04 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.10 Other | | 0.0862 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71741 -380.28093 -380.28093 -165.3531 404.93045 70.830748 -971.82051 -380.28093 0 71800 -380.28495 -380.28495 111.70238 144.21188 95.684553 95.210722 -380.28495 0 71900 -380.28516 -380.28516 6.2236105 4.1557009 9.1263619 5.3887688 -380.28516 0 72000 -380.28516 -380.28516 -0.12603445 0.20417262 -0.92507827 0.34280229 -380.28516 0 72100 -380.28516 -380.28516 0.0023583226 0.0035482853 0.0012520872 0.0022745952 -380.28516 0 72200 -380.28516 -380.28516 1.7126527e-06 -2.5470904e-05 -3.3176426e-05 6.3785288e-05 -380.28516 0 72300 -380.28516 -380.28516 2.5981137e-08 3.1116339e-08 2.8069267e-08 1.8757805e-08 -380.28516 0 72327 -380.28516 -380.28516 2.4902886e-09 4.1642034e-09 1.3407828e-09 1.9658797e-09 -380.28516 0 Loop time of 0.693353 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280929506 -380.285164514 -380.285164514 Force two-norm initial, final = 0.945564 1.14521e-11 Force max component initial, final = 0.848901 3.63557e-12 Final line search alpha, max atom move = 1 3.63557e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54228 | 0.54228 | 0.54228 | 0.0 | 78.21 Neigh | 0.06635 | 0.06635 | 0.06635 | 0.0 | 9.57 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 3.28 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.09 Other | | 0.06117 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72327 -380.43492 -380.43492 -228.9888 181.59913 104.86313 -973.42866 -380.43492 0 72400 -380.43812 -380.43812 6.3728957 -7.0904264 -29.863305 56.072418 -380.43812 0 72500 -380.43815 -380.43815 2.3219012 3.5343051 5.3496582 -1.9182598 -380.43815 0 72600 -380.43815 -380.43815 -3.9691756 -4.0663853 -4.1057264 -3.735415 -380.43815 0 72700 -380.43815 -380.43815 -0.062067284 -0.06052473 -0.063693212 -0.06198391 -380.43815 0 72800 -380.43815 -380.43815 -0.0010609737 -0.0011316668 -0.0012851367 -0.00076611752 -380.43815 0 72900 -380.43815 -380.43815 -1.9597229e-05 -3.6744156e-06 -3.815397e-05 -1.6963302e-05 -380.43815 0 73000 -380.43815 -380.43815 -2.2748545e-07 3.6818189e-07 -9.988097e-07 -5.1828548e-08 -380.43815 0 73100 -380.43815 -380.43815 7.8213058e-09 -1.4811008e-08 -2.9244555e-08 6.751948e-08 -380.43815 0 73200 -380.43815 -380.43815 6.5630598e-09 5.4269754e-09 1.3502501e-08 7.5970293e-10 -380.43815 0 73256 -380.43815 -380.43815 5.8617733e-09 5.087964e-09 8.862278e-10 1.1611128e-08 -380.43815 0 Loop time of 1.08196 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434922525 -380.438152963 -380.438152963 Force two-norm initial, final = 0.88836 1.20125e-11 Force max component initial, final = 0.850196 1.01445e-11 Final line search alpha, max atom move = 1 1.01445e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86911 | 0.86911 | 0.86911 | 0.0 | 80.33 Neigh | 0.079806 | 0.079806 | 0.079806 | 0.0 | 7.38 Comm | 0.034379 | 0.034379 | 0.034379 | 0.0 | 3.18 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.09 Other | | 0.09748 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 146 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 : 73256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73256 -380.5633 -380.5633 -321.2708 -201.04595 88.141633 -850.90807 -380.5633 0 73300 -380.56522 -380.56522 5.1836904 -6.2382248 -0.45273601 22.242032 -380.56522 0 73400 -380.56532 -380.56532 -4.7011477 -6.8207488 -3.9631529 -3.3195414 -380.56532 0 73500 -380.56532 -380.56532 -0.28087741 2.7479447 0.09497827 -3.6855552 -380.56532 0 73600 -380.56532 -380.56532 1.3086246 2.1826963 1.5668077 0.17636989 -380.56532 0 73700 -380.56532 -380.56532 0.73670141 0.78023901 0.60495439 0.82491085 -380.56532 0 73800 -380.56532 -380.56532 0.31249111 0.40044373 0.52333658 0.013693013 -380.56532 0 73900 -380.56532 -380.56532 0.054389417 0.22293689 0.036283858 -0.096052491 -380.56532 0 74000 -380.56532 -380.56532 -0.013353148 0.0018145323 0.079324525 -0.1211985 -380.56532 0 74100 -380.56532 -380.56532 -1.7387796e-05 -0.00011220804 0.00020212181 -0.00014207716 -380.56532 0 74200 -380.56532 -380.56532 -7.6972528e-09 -3.8155117e-08 3.9161939e-08 -2.4098581e-08 -380.56532 0 74300 -380.56532 -380.56532 -6.9267175e-08 -3.7389213e-08 -5.6304534e-08 -1.1410778e-07 -380.56532 0 74346 -380.56532 -380.56532 2.7176152e-09 4.0650609e-09 2.4186279e-09 1.6691567e-09 -380.56532 0 Loop time of 1.12552 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.563304696 -380.565320395 -380.565320395 Force two-norm initial, final = 0.780229 4.69772e-12 Force max component initial, final = 0.743076 3.54919e-12 Final line search alpha, max atom move = 1 3.54919e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95097 | 0.95097 | 0.95097 | 0.0 | 84.49 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 2.96 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 3.04 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.10 Other | | 0.1057 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74346 -380.66196 -380.66196 -353.19157 -501.16808 107.29166 -665.6983 -380.66196 0 74400 -380.66305 -380.66305 3.781242 -5.0210497 19.295643 -2.9308673 -380.66305 0 74500 -380.66309 -380.66309 0.22433107 -0.87114867 0.668642 0.87549988 -380.66309 0 74600 -380.66309 -380.66309 0.070182782 -0.0074764504 -0.1724569 0.39048169 -380.66309 0 74700 -380.66309 -380.66309 -0.14819133 -0.15011183 -0.18220968 -0.11225248 -380.66309 0 74800 -380.66309 -380.66309 0.0019789694 -0.009010412 -0.00012532593 0.015072646 -380.66309 0 74900 -380.66309 -380.66309 5.6112348e-05 0.00018529998 -0.00010678357 8.9820631e-05 -380.66309 0 75000 -380.66309 -380.66309 1.2934372e-07 1.262633e-07 1.3704165e-07 1.2472621e-07 -380.66309 0 75089 -380.66309 -380.66309 -3.9259978e-08 -2.5157875e-08 -3.0620835e-08 -6.2001224e-08 -380.66309 0 Loop time of 0.781639 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661959777 -380.663089753 -380.663089753 Force two-norm initial, final = 0.740032 6.48735e-11 Force max component initial, final = 0.58122 5.41341e-11 Final line search alpha, max atom move = 1 5.41341e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65006 | 0.65006 | 0.65006 | 0.0 | 83.17 Neigh | 0.032843 | 0.032843 | 0.032843 | 0.0 | 4.20 Comm | 0.024566 | 0.024566 | 0.024566 | 0.0 | 3.14 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.07324 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 63 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 : 75089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75089 -380.72991 -380.72991 -322.46273 -660.15141 171.60497 -478.84176 -380.72991 0 75100 -380.73033 -380.73033 -98.699863 -122.18856 -129.10996 -44.801066 -380.73033 0 75200 -380.73054 -380.73054 -3.6659675 -6.9534668 -9.5481069 5.5036711 -380.73054 0 75300 -380.73054 -380.73054 -0.82964213 -2.6821989 1.4062744 -1.2130018 -380.73054 0 75400 -380.73054 -380.73054 0.46208846 0.054824881 0.47049526 0.86094525 -380.73054 0 75500 -380.73054 -380.73054 -0.0014569628 0.0056220949 -0.0075610642 -0.002431919 -380.73054 0 75600 -380.73054 -380.73054 -0.00055212527 -0.0007914273 -0.00033835135 -0.00052659716 -380.73054 0 75700 -380.73054 -380.73054 -6.9776293e-07 -2.6892756e-07 -9.1604714e-07 -9.0831411e-07 -380.73054 0 75800 -380.73054 -380.73054 5.3153361e-08 1.9087141e-08 7.1524681e-08 6.884826e-08 -380.73054 0 75848 -380.73054 -380.73054 1.5571687e-09 -1.91486e-10 1.8448996e-09 3.0180925e-09 -380.73054 0 Loop time of 0.791261 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.729905206 -380.730544374 -380.730544374 Force two-norm initial, final = 0.730199 6.93019e-12 Force max component initial, final = 0.576243 2.63432e-12 Final line search alpha, max atom move = 1 2.63432e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65933 | 0.65933 | 0.65933 | 0.0 | 83.33 Neigh | 0.032628 | 0.032628 | 0.032628 | 0.0 | 4.12 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 3.17 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.10 Other | | 0.07332 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 75848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75848 -380.76888 -380.76888 -240.7276 -690.65946 262.19708 -293.72042 -380.76888 0 75900 -380.76922 -380.76922 23.632883 23.655955 25.463687 21.779006 -380.76922 0 76000 -380.76924 -380.76924 3.6509264 3.9959857 0.89031035 6.0664832 -380.76924 0 76100 -380.76924 -380.76924 -2.1164305 -2.3288107 -1.6029518 -2.4175289 -380.76924 0 76200 -380.76924 -380.76924 0.0019941932 0.0051607454 -0.0075409766 0.008362811 -380.76924 0 76300 -380.76924 -380.76924 0.00074508772 0.0010200581 0.00049815779 0.00071704726 -380.76924 0 76400 -380.76924 -380.76924 -2.7426982e-08 7.3525074e-07 -6.887224e-07 -1.2880929e-07 -380.76924 0 76500 -380.76924 -380.76924 -7.9794649e-09 -5.7507851e-08 5.0893945e-08 -1.7324488e-08 -380.76924 0 76532 -380.76924 -380.76924 -2.0190332e-09 -1.0102813e-08 -1.0013087e-08 1.4058801e-08 -380.76924 0 Loop time of 0.692062 on 1 procs for 684 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 = -380.768875104 -380.769238839 -380.769238839 Force two-norm initial, final = 0.694798 1.80496e-11 Force max component initial, final = 0.60274 1.22681e-11 Final line search alpha, max atom move = 1 1.22681e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58883 | 0.58883 | 0.58883 | 0.0 | 85.08 Neigh | 0.014971 | 0.014971 | 0.014971 | 0.0 | 2.16 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 3.05 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.10 Other | | 0.06625 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 76532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76532 -380.78111 -380.78111 -90.746408 -547.06581 370.30605 -95.479458 -380.78111 0 76600 -380.78129 -380.78129 -8.3891461 -5.8442238 -11.128604 -8.1946107 -380.78129 0 76700 -380.78129 -380.78129 0.94965457 -2.6565909 1.8402854 3.6652692 -380.78129 0 76800 -380.78129 -380.78129 -2.4669029 -0.53188816 -2.7332306 -4.13559 -380.78129 0 76900 -380.7813 -380.7813 1.3281005 2.0912568 1.5489162 0.34412858 -380.7813 0 77000 -380.7813 -380.7813 0.026082975 -0.017548122 0.0047934729 0.091003574 -380.7813 0 77071 -380.7813 -380.7813 -0.0022333968 -0.0023093856 -0.0026538677 -0.001736937 -380.7813 0 Loop time of 0.572717 on 1 procs for 539 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 = -380.781107863 -380.78129566 -380.78129566 Force two-norm initial, final = 0.582639 3.43747e-06 Force max component initial, final = 0.477345 2.31471e-06 Final line search alpha, max atom move = 1 2.31471e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47478 | 0.47478 | 0.47478 | 0.0 | 82.90 Neigh | 0.024014 | 0.024014 | 0.024014 | 0.0 | 4.19 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 3.18 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.10 Other | | 0.05504 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77071 -380.76859 -380.76859 94.585032 54.391564 130.49187 98.871658 -380.76859 0 77100 -380.76861 -380.76861 0.51909042 0.61516862 -1.5078943 2.4499969 -380.76861 0 77200 -380.76862 -380.76862 -2.2911512 -0.64321628 -1.2931506 -4.9370867 -380.76862 0 77300 -380.76862 -380.76862 0.90617926 1.0431217 2.1057971 -0.43038101 -380.76862 0 77400 -380.76862 -380.76862 0.70364465 0.22216459 0.73613843 1.1526309 -380.76862 0 77500 -380.76862 -380.76862 0.0021774826 0.004584488 0.0027282839 -0.00078032405 -380.76862 0 77600 -380.76862 -380.76862 2.2689911e-05 -3.2732885e-05 0.00020342079 -0.00010261817 -380.76862 0 77700 -380.76862 -380.76862 -3.0332489e-08 7.2879842e-06 -2.6690676e-06 -4.7099141e-06 -380.76862 0 77800 -380.76862 -380.76862 7.7087613e-08 8.0017106e-08 1.2643863e-07 2.4807106e-08 -380.76862 0 77900 -380.76862 -380.76862 -3.6979223e-09 7.0469935e-09 4.2259795e-09 -2.236674e-08 -380.76862 0 78000 -380.76862 -380.76862 -1.1669754e-09 -8.9762221e-10 -8.1511472e-10 -1.7881894e-09 -380.76862 0 78100 -380.76862 -380.76862 5.1046307e-09 -2.2425187e-09 8.3612552e-09 9.1951557e-09 -380.76862 0 78118 -380.76862 -380.76862 4.7697002e-10 4.1710241e-10 -4.7483465e-11 1.0612911e-09 -380.76862 0 Loop time of 1.04891 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768593769 -380.768616277 -380.768616277 Force two-norm initial, final = 0.150965 1.26911e-12 Force max component initial, final = 0.113854 9.26014e-13 Final line search alpha, max atom move = 1 9.26014e-13 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9109 | 0.9109 | 0.9109 | 0.0 | 86.84 Neigh | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.25 Comm | 0.031242 | 0.031242 | 0.031242 | 0.0 | 2.98 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.10 Other | | 0.1028 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 78118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78118 -380.75467 -380.75467 86.85563 -300.02387 454.09499 106.49577 -380.75467 0 78200 -380.7548 -380.7548 0.17955215 2.1935471 1.214158 -2.8690487 -380.7548 0 78300 -380.75481 -380.75481 -0.60953897 -0.083405733 -0.73880704 -1.0064041 -380.75481 0 78400 -380.75481 -380.75481 -0.045487888 -0.29706185 0.26344782 -0.10284964 -380.75481 0 78500 -380.75481 -380.75481 0.0055839927 0.0023657828 0.0070001989 0.0073859963 -380.75481 0 78600 -380.75481 -380.75481 4.742491e-08 -3.3967749e-07 4.4777937e-07 3.4172842e-08 -380.75481 0 78700 -380.75481 -380.75481 2.8635659e-08 -5.6501458e-09 7.553713e-09 8.400341e-08 -380.75481 0 78800 -380.75481 -380.75481 -5.0127764e-09 1.4724065e-09 2.2173448e-09 -1.872808e-08 -380.75481 0 78880 -380.75481 -380.75481 -3.8584517e-10 -2.8240664e-09 -6.6010912e-10 2.32664e-09 -380.75481 0 Loop time of 0.782895 on 1 procs for 762 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 = -380.754667044 -380.754806038 -380.754806038 Force two-norm initial, final = 0.484191 4.57744e-12 Force max component initial, final = 0.396223 2.46499e-12 Final line search alpha, max atom move = 1 2.46499e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67866 | 0.67866 | 0.67866 | 0.0 | 86.69 Neigh | 0.0034773 | 0.0034773 | 0.0034773 | 0.0 | 0.44 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.94 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.11 Other | | 0.0767 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 78880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78880 -380.71782 -380.71782 251.01631 -47.502988 522.76099 277.79093 -380.71782 0 78900 -380.71804 -380.71804 -3.0275836 -5.5599889 -4.7323538 1.209592 -380.71804 0 79000 -380.71807 -380.71807 3.321343 1.8019992 5.064795 3.097235 -380.71807 0 79100 -380.71807 -380.71807 -0.37049646 -2.3090734 0.35746305 0.84012098 -380.71807 0 79200 -380.71807 -380.71807 -0.24926607 -1.5968686 0.8317321 0.017338252 -380.71807 0 79300 -380.71807 -380.71807 0.10000362 0.32294994 0.13356734 -0.15650641 -380.71807 0 79400 -380.71807 -380.71807 -0.014174341 -0.11895004 0.032318026 0.044108995 -380.71807 0 79500 -380.71807 -380.71807 0.015743611 0.030039696 0.033787243 -0.016596105 -380.71807 0 79600 -380.71807 -380.71807 -7.100735e-05 -7.5232821e-05 -5.8108405e-05 -7.9680823e-05 -380.71807 0 79700 -380.71807 -380.71807 4.7613787e-06 3.2301479e-06 3.4768419e-06 7.5771465e-06 -380.71807 0 79800 -380.71807 -380.71807 -8.2716377e-09 1.8685449e-08 -1.7174345e-08 -2.6326018e-08 -380.71807 0 79896 -380.71807 -380.71807 -3.3654965e-09 -8.9578066e-09 3.2398873e-09 -4.3785703e-09 -380.71807 0 Loop time of 1.09625 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 = -380.717819164 -380.718067746 -380.718067746 Force two-norm initial, final = 0.519638 9.24884e-12 Force max component initial, final = 0.456166 7.81934e-12 Final line search alpha, max atom move = 1 7.81934e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93959 | 0.93959 | 0.93959 | 0.0 | 85.71 Neigh | 0.01668 | 0.01668 | 0.01668 | 0.0 | 1.52 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 2.99 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.10 Other | | 0.1059 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79896 -380.66282 -380.66282 369.88961 122.69387 540.57902 446.39594 -380.66282 0 79900 -380.66296 -380.66296 -55.819196 -301.96214 -112.57974 247.08429 -380.66296 0 80000 -380.66343 -380.66343 1.1534429 -0.10797889 0.48625746 3.08205 -380.66343 0 80100 -380.66343 -380.66343 -4.0842254 -4.8584902 -2.3772538 -5.0169322 -380.66343 0 80200 -380.66343 -380.66343 0.15819309 0.19583487 -0.010641029 0.28938543 -380.66343 0 80300 -380.66343 -380.66343 0.00099035851 -0.0026844601 0.013734179 -0.0080786437 -380.66343 0 80400 -380.66343 -380.66343 4.1221174e-06 1.8898238e-06 8.7992858e-06 1.6772425e-06 -380.66343 0 80500 -380.66343 -380.66343 -1.4081171e-09 -1.0136174e-09 -3.3214846e-09 1.1075086e-10 -380.66343 0 80600 -380.66343 -380.66343 8.0589174e-09 -4.275353e-09 2.0052014e-08 8.4000917e-09 -380.66343 0 80624 -380.66343 -380.66343 -6.4356006e-09 -3.9258319e-09 -6.1783202e-09 -9.2026497e-09 -380.66343 0 Loop time of 0.769026 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662823652 -380.663429699 -380.663429699 Force two-norm initial, final = 0.625323 1.04209e-11 Force max component initial, final = 0.471796 8.03273e-12 Final line search alpha, max atom move = 1 8.03273e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64426 | 0.64426 | 0.64426 | 0.0 | 83.78 Neigh | 0.029892 | 0.029892 | 0.029892 | 0.0 | 3.89 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 3.08 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.10 Other | | 0.07026 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 59 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 : 80624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80624 -380.59863 -380.59863 386.31893 87.289009 492.33762 579.33014 -380.59863 0 80700 -380.59981 -380.59981 25.001854 16.843243 41.313049 16.849271 -380.59981 0 80800 -380.59982 -380.59982 1.6862487 0.85473822 2.4095496 1.7944583 -380.59982 0 80900 -380.59982 -380.59982 1.6896782 2.6356248 -0.056512792 2.4899226 -380.59982 0 81000 -380.59982 -380.59982 0.076147132 0.18383518 -0.091469831 0.13607605 -380.59982 0 81100 -380.59982 -380.59982 0.047085156 -0.031641464 0.13448654 0.03841039 -380.59982 0 81200 -380.59982 -380.59982 4.5172557e-05 0.00012053881 -3.0634844e-06 1.8042347e-05 -380.59982 0 81300 -380.59982 -380.59982 5.5291705e-06 6.5981339e-06 3.3509743e-06 6.6384032e-06 -380.59982 0 81400 -380.59982 -380.59982 -6.7495134e-10 2.8831969e-09 2.716117e-09 -7.6241679e-09 -380.59982 0 81500 -380.59982 -380.59982 -1.278873e-09 1.1097116e-08 -1.4663378e-08 -2.7035659e-10 -380.59982 0 81536 -380.59982 -380.59982 -4.2151876e-09 1.2960689e-09 -8.1330643e-09 -5.8085674e-09 -380.59982 0 Loop time of 0.990754 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.598627715 -380.59982202 -380.59982202 Force two-norm initial, final = 0.676564 8.89426e-12 Force max component initial, final = 0.505747 7.10094e-12 Final line search alpha, max atom move = 1 7.10094e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8355 | 0.8355 | 0.8355 | 0.0 | 84.33 Neigh | 0.032388 | 0.032388 | 0.032388 | 0.0 | 3.27 Comm | 0.029951 | 0.029951 | 0.029951 | 0.0 | 3.02 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.10 Other | | 0.09172 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81536 -380.53335 -380.53335 219.44826 -271.62576 381.83703 548.13349 -380.53335 0 81600 -380.53452 -380.53452 8.7144835 13.51713 11.15413 1.4721905 -380.53452 0 81700 -380.53454 -380.53454 -0.16446824 0.082216369 -0.060844992 -0.51477611 -380.53454 0 81800 -380.53454 -380.53454 -0.097063933 -0.17013817 -0.11273572 -0.0083179111 -380.53454 0 81900 -380.53454 -380.53454 -0.16286093 -0.06601378 -0.24761585 -0.17495316 -380.53454 0 82000 -380.53454 -380.53454 -5.1229191e-05 -9.1229886e-05 -4.9684392e-05 -1.2773295e-05 -380.53454 0 82092 -380.53454 -380.53454 -1.6772342e-07 -2.0997375e-07 -1.294076e-07 -1.6378892e-07 -380.53454 0 Loop time of 0.576367 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.533347525 -380.534543912 -380.534543912 Force two-norm initial, final = 0.638084 4.65451e-10 Force max component initial, final = 0.478647 1.83436e-10 Final line search alpha, max atom move = 1 1.83436e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48765 | 0.48765 | 0.48765 | 0.0 | 84.61 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 3.09 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 3.02 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.10 Other | | 0.05286 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 37 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 : 82092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82092 -380.47144 -380.47144 62.445044 -527.29612 271.60227 443.02898 -380.47144 0 82100 -380.47205 -380.47205 -147.57274 -315.39048 -83.565874 -43.761854 -380.47205 0 82200 -380.4723 -380.4723 -11.072167 -14.654817 0.32806178 -18.889745 -380.4723 0 82300 -380.47231 -380.47231 -0.027967979 2.9244558 1.8771951 -4.8855549 -380.47231 0 82400 -380.47231 -380.47231 -1.0530275 0.21118157 -1.4340451 -1.9362189 -380.47231 0 82500 -380.47231 -380.47231 0.00017748745 -0.027160609 0.01678063 0.010912442 -380.47231 0 82600 -380.47231 -380.47231 -0.00063153559 0.031993337 -0.025769138 -0.008118806 -380.47231 0 82700 -380.47231 -380.47231 0.00022294154 -0.00026627866 -0.00013611627 0.0010712196 -380.47231 0 82800 -380.47231 -380.47231 4.8933953e-07 -3.129376e-05 3.4702276e-05 -1.9404974e-06 -380.47231 0 82900 -380.47231 -380.47231 4.0259839e-09 4.5573594e-09 5.9983468e-09 1.5222457e-09 -380.47231 0 83000 -380.47231 -380.47231 -9.7294078e-09 -4.9713735e-09 -9.8459305e-09 -1.437092e-08 -380.47231 0 83052 -380.47231 -380.47231 5.1460514e-09 3.8667711e-09 4.0580031e-09 7.5133801e-09 -380.47231 0 Loop time of 1.1138 on 1 procs for 960 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471444591 -380.472307935 -380.472307935 Force two-norm initial, final = 0.651483 8.54341e-12 Force max component initial, final = 0.460531 6.56075e-12 Final line search alpha, max atom move = 1 6.56075e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90374 | 0.90374 | 0.90374 | 0.0 | 81.14 Neigh | 0.075117 | 0.075117 | 0.075117 | 0.0 | 6.74 Comm | 0.034942 | 0.034942 | 0.034942 | 0.0 | 3.14 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.09 Other | | 0.09876 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83052 -380.42125 -380.42125 18.385111 -460.65194 174.65133 341.15595 -380.42125 0 83100 -380.42174 -380.42174 6.7755964 12.119171 5.2109714 2.9966471 -380.42174 0 83200 -380.42177 -380.42177 0.45546069 0.24090917 1.2561091 -0.13063622 -380.42177 0 83300 -380.42177 -380.42177 0.024033542 0.05662142 0.03178119 -0.016301984 -380.42177 0 83354 -380.42177 -380.42177 0.010012443 0.010915635 0.033201307 -0.014079611 -380.42177 0 Loop time of 0.357457 on 1 procs for 302 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 = -380.421245833 -380.42176946 -380.42176946 Force two-norm initial, final = 0.526657 4.23335e-05 Force max component initial, final = 0.402356 2.89978e-05 Final line search alpha, max atom move = 1 2.89978e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28458 | 0.28458 | 0.28458 | 0.0 | 79.61 Neigh | 0.030951 | 0.030951 | 0.030951 | 0.0 | 8.66 Comm | 0.011222 | 0.011222 | 0.011222 | 0.0 | 3.14 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.08 Other | | 0.03036 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83354 -380.39213 -380.39213 7.8496001 -252.97844 70.710549 205.81669 -380.39213 0 83400 -380.39229 -380.39229 6.0824187 -5.7938599 19.255921 4.7851956 -380.39229 0 83500 -380.39231 -380.39231 -2.9967635 -2.5357787 -4.3729536 -2.0815583 -380.39231 0 83600 -380.39231 -380.39231 -0.043346167 0.12393263 -0.035477164 -0.21849397 -380.39231 0 83700 -380.39231 -380.39231 -0.031250622 0.032141731 -0.10212243 -0.023771169 -380.39231 0 83800 -380.39231 -380.39231 -0.0010961644 -0.0016678566 -0.00019472035 -0.0014259164 -380.39231 0 83900 -380.39231 -380.39231 -3.1609008e-05 -5.0011124e-05 -7.1761454e-06 -3.7639754e-05 -380.39231 0 84000 -380.39231 -380.39231 -3.5248795e-07 -3.7511664e-07 -3.1239653e-07 -3.6995067e-07 -380.39231 0 84100 -380.39231 -380.39231 -5.4351721e-08 -5.6736518e-08 -5.7928722e-08 -4.8389924e-08 -380.39231 0 84187 -380.39231 -380.39231 5.4797034e-09 4.1825665e-09 9.8961234e-09 2.3604202e-09 -380.39231 0 Loop time of 0.899161 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39212625 -380.392307811 -380.392307811 Force two-norm initial, final = 0.293244 9.82928e-12 Force max component initial, final = 0.220974 8.6441e-12 Final line search alpha, max atom move = 1 8.6441e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77531 | 0.77531 | 0.77531 | 0.0 | 86.23 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 1.56 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 2.92 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.08251 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84187 -380.38922 -380.38922 -10.838718 -13.242623 -42.306208 23.032676 -380.38922 0 84200 -380.38924 -380.38924 -6.7835864 -24.984145 1.2553915 3.377994 -380.38924 0 84300 -380.38925 -380.38925 -3.2717168 -2.945929 -9.4487758 2.5795543 -380.38925 0 84400 -380.38925 -380.38925 1.5096796 1.4205875 2.6142797 0.49417159 -380.38925 0 84500 -380.38925 -380.38925 -0.12051522 0.10502828 -0.59440509 0.12783116 -380.38925 0 84600 -380.38925 -380.38925 0.00047901024 0.018942805 -0.072871879 0.055366105 -380.38925 0 84700 -380.38925 -380.38925 -5.7714206e-06 -3.1244414e-06 -6.4851305e-06 -7.7046899e-06 -380.38925 0 84800 -380.38925 -380.38925 -1.4682956e-08 -1.5092508e-08 -1.3745566e-08 -1.5210795e-08 -380.38925 0 84900 -380.38925 -380.38925 2.1938796e-09 -1.0389418e-08 9.2760699e-09 7.6949872e-09 -380.38925 0 84919 -380.38925 -380.38925 -5.4150772e-09 -4.8586242e-09 -7.1972983e-09 -4.189309e-09 -380.38925 0 Loop time of 0.776034 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389220124 -380.389250994 -380.389250994 Force two-norm initial, final = 0.0461822 8.70769e-12 Force max component initial, final = 0.0369552 6.28706e-12 Final line search alpha, max atom move = 1 6.28706e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67062 | 0.67062 | 0.67062 | 0.0 | 86.42 Neigh | 0.01042 | 0.01042 | 0.01042 | 0.0 | 1.34 Comm | 0.022458 | 0.022458 | 0.022458 | 0.0 | 2.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Other | | 0.07163 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84919 -380.41191 -380.41191 -46.396384 213.42371 -157.33847 -195.2744 -380.41191 0 85000 -380.41215 -380.41215 4.6883089 8.1264643 1.6157068 4.3227555 -380.41215 0 85100 -380.41215 -380.41215 1.4978816 -2.2558406 2.7904864 3.9589989 -380.41215 0 85200 -380.41215 -380.41215 -0.8777361 -0.80110594 -0.42906701 -1.4030353 -380.41215 0 85300 -380.41215 -380.41215 -0.01286606 -0.094687369 -0.23772665 0.29381584 -380.41215 0 85400 -380.41215 -380.41215 0.0008325347 -0.0029508888 0.003460498 0.0019879948 -380.41215 0 85500 -380.41215 -380.41215 -4.5480576e-08 -1.4495602e-06 -3.5682491e-06 4.8813675e-06 -380.41215 0 85600 -380.41215 -380.41215 1.4765779e-08 -1.3244608e-08 -6.2043814e-08 1.1958576e-07 -380.41215 0 85700 -380.41215 -380.41215 -4.161481e-09 4.0240158e-09 -3.1276163e-09 -1.3380842e-08 -380.41215 0 85738 -380.41215 -380.41215 1.8540254e-09 2.4307483e-10 -3.3967956e-09 8.7157969e-09 -380.41215 0 Loop time of 0.903274 on 1 procs for 819 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 = -380.411910605 -380.412152045 -380.412152045 Force two-norm initial, final = 0.291062 8.28779e-12 Force max component initial, final = 0.186428 7.61381e-12 Final line search alpha, max atom move = 1 7.61381e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76637 | 0.76637 | 0.76637 | 0.0 | 84.84 Neigh | 0.028177 | 0.028177 | 0.028177 | 0.0 | 3.12 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 2.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.09 Other | | 0.08118 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85738 -380.45467 -380.45467 -105.17643 367.89359 -268.13646 -415.28641 -380.45467 0 85800 -380.45539 -380.45539 20.851079 31.748776 18.665546 12.138916 -380.45539 0 85900 -380.45541 -380.45541 5.7696614 7.9345714 4.4146494 4.9597635 -380.45541 0 86000 -380.45541 -380.45541 -0.12242327 -0.083586925 0.052820842 -0.33650373 -380.45541 0 86100 -380.45541 -380.45541 0.040045305 0.13927955 0.010195213 -0.029338844 -380.45541 0 86200 -380.45541 -380.45541 4.7669877e-06 -0.00010787508 -0.00015038866 0.0002725647 -380.45541 0 86300 -380.45541 -380.45541 -2.1271052e-08 -1.2045269e-07 5.1715101e-08 4.9244337e-09 -380.45541 0 Loop time of 0.641163 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.454665515 -380.455408273 -380.455408273 Force two-norm initial, final = 0.54361 1.22842e-10 Force max component initial, final = 0.362736 1.05173e-10 Final line search alpha, max atom move = 1 1.05173e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53562 | 0.53562 | 0.53562 | 0.0 | 83.54 Neigh | 0.028408 | 0.028408 | 0.028408 | 0.0 | 4.43 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 3.00 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05723 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86300 -380.51005 -380.51005 -236.06131 291.5816 -383.86749 -615.89803 -380.51005 0 86400 -380.51139 -380.51139 -21.5915 -37.840447 -22.226296 -4.7077572 -380.51139 0 86500 -380.51139 -380.51139 -2.6538179 -2.3754225 -2.4073088 -3.1787223 -380.51139 0 86600 -380.51139 -380.51139 -0.20981518 0.2422426 -0.16757446 -0.70411368 -380.51139 0 86700 -380.51139 -380.51139 0.71393781 0.14802416 1.0212951 0.97249413 -380.51139 0 86800 -380.51139 -380.51139 0.0023168608 0.013895453 -0.0021890621 -0.0047558087 -380.51139 0 86900 -380.51139 -380.51139 0.0007677999 0.00080846866 -0.00036911963 0.0018640507 -380.51139 0 87000 -380.51139 -380.51139 0.00016258359 7.6823114e-05 0.00020481472 0.00020611292 -380.51139 0 87024 -380.51139 -380.51139 -0.00033951574 -0.00033165612 -0.00033669999 -0.0003501911 -380.51139 0 Loop time of 0.810975 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510049007 -380.5113938 -380.5113938 Force two-norm initial, final = 0.691483 5.14141e-07 Force max component initial, final = 0.537906 3.05878e-07 Final line search alpha, max atom move = 1 3.05878e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68459 | 0.68459 | 0.68459 | 0.0 | 84.42 Neigh | 0.030155 | 0.030155 | 0.030155 | 0.0 | 3.72 Comm | 0.023873 | 0.023873 | 0.023873 | 0.0 | 2.94 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.07145 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 87024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87024 -380.57284 -380.57284 -422.89015 -16.89676 -511.07508 -740.6986 -380.57284 0 87100 -380.57449 -380.57449 8.4309638 17.470115 13.383013 -5.5602368 -380.57449 0 87200 -380.57451 -380.57451 -11.120333 -7.1750243 -16.254645 -9.9313304 -380.57451 0 87300 -380.57451 -380.57451 2.5308507 1.1160674 0.99598477 5.4805 -380.57451 0 87400 -380.57451 -380.57451 0.19795039 -0.067130888 0.16613284 0.49484921 -380.57451 0 87500 -380.57451 -380.57451 0.0075326244 0.027420531 -0.0038969079 -0.00092574993 -380.57451 0 87600 -380.57451 -380.57451 0.0001419503 -0.00010592407 0.0002234179 0.00030835707 -380.57451 0 87678 -380.57451 -380.57451 9.3343172e-05 0.00013679605 6.047732e-05 8.275615e-05 -380.57451 0 Loop time of 0.783602 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.572840989 -380.574513656 -380.574513656 Force two-norm initial, final = 0.796397 1.63023e-07 Force max component initial, final = 0.646782 1.19401e-07 Final line search alpha, max atom move = 1 1.19401e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63888 | 0.63888 | 0.63888 | 0.0 | 81.53 Neigh | 0.052479 | 0.052479 | 0.052479 | 0.0 | 6.70 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 3.09 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.08 Other | | 0.06725 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 87678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87678 -380.63546 -380.63546 -434.32355 -78.233813 -595.32058 -629.41624 -380.63546 0 87700 -380.63634 -380.63634 0.61070498 -11.614353 -0.19182952 13.638298 -380.63634 0 87800 -380.63648 -380.63648 0.35691526 0.2907386 0.42674287 0.35326432 -380.63648 0 87900 -380.63648 -380.63648 -0.16310877 -0.21453816 -0.17750702 -0.097281133 -380.63648 0 88000 -380.63648 -380.63648 0.0012683044 0.037547245 -0.020846345 -0.012895986 -380.63648 0 88100 -380.63648 -380.63648 -1.4454043e-06 -5.7217949e-05 -5.1405814e-05 0.00010428755 -380.63648 0 88200 -380.63648 -380.63648 -2.2501643e-08 2.2388563e-07 1.0794123e-08 -3.0218468e-07 -380.63648 0 88288 -380.63648 -380.63648 -1.8854625e-09 -3.8198717e-09 1.2038258e-10 -1.9568985e-09 -380.63648 0 Loop time of 0.717966 on 1 procs for 610 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 = -380.635457279 -380.636479767 -380.636479767 Force two-norm initial, final = 0.766068 4.46616e-12 Force max component initial, final = 0.549449 3.33322e-12 Final line search alpha, max atom move = 1 3.33322e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60122 | 0.60122 | 0.60122 | 0.0 | 83.74 Neigh | 0.031478 | 0.031478 | 0.031478 | 0.0 | 4.38 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 2.94 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.06333 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 88288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88288 -380.68387 -380.68387 -300.27246 110.20194 -610.32145 -400.69788 -380.68387 0 88300 -380.68418 -380.68418 7.2909064 -106.47529 6.0366308 122.31138 -380.68418 0 88400 -380.68429 -380.68429 -4.3189013 -0.40169101 2.018313 -14.573326 -380.68429 0 88500 -380.68429 -380.68429 -0.83891171 -2.5016351 -0.92490786 0.90980781 -380.68429 0 88600 -380.68429 -380.68429 -0.11697215 -0.25012926 0.087017332 -0.18780452 -380.68429 0 88700 -380.68429 -380.68429 0.016458138 0.017467841 0.01892902 0.012977554 -380.68429 0 88800 -380.68429 -380.68429 8.4763828e-05 0.00011361099 7.899652e-05 6.1683972e-05 -380.68429 0 88900 -380.68429 -380.68429 -8.6015755e-08 -8.7305735e-08 -9.5877182e-08 -7.4864348e-08 -380.68429 0 88943 -380.68429 -380.68429 -8.5043952e-09 -1.8121047e-08 -3.6695383e-09 -3.7226002e-09 -380.68429 0 Loop time of 0.722789 on 1 procs for 655 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.683870554 -380.684288263 -380.684288263 Force two-norm initial, final = 0.646759 1.70624e-11 Force max component initial, final = 0.532634 1.58079e-11 Final line search alpha, max atom move = 1 1.58079e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61646 | 0.61646 | 0.61646 | 0.0 | 85.29 Neigh | 0.020327 | 0.020327 | 0.020327 | 0.0 | 2.81 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 2.89 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.06434 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88943 -380.70807 -380.70807 -130.49408 353.98098 -568.39538 -177.06782 -380.70807 0 89000 -380.70829 -380.70829 7.8567352 21.365955 3.9229954 -1.7187451 -380.70829 0 89100 -380.70829 -380.70829 0.34472689 -0.23189832 2.0134256 -0.74734665 -380.70829 0 89200 -380.70829 -380.70829 0.37890604 0.21814213 0.63625275 0.28232325 -380.70829 0 89300 -380.70829 -380.70829 -0.053341683 -0.01764919 -0.096102797 -0.046273062 -380.70829 0 89356 -380.70829 -380.70829 -0.00045878251 0.00046649704 -0.0085733103 0.0067304658 -380.70829 0 Loop time of 0.461583 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.708074185 -380.708294582 -380.708294582 Force two-norm initial, final = 0.604858 9.89122e-06 Force max component initial, final = 0.495953 7.48286e-06 Final line search alpha, max atom move = 1 7.48286e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39407 | 0.39407 | 0.39407 | 0.0 | 85.37 Neigh | 0.01241 | 0.01241 | 0.01241 | 0.0 | 2.69 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 2.92 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.09 Other | | 0.04108 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89356 -380.70359 -380.70359 44.802641 577.99395 -487.98117 44.395146 -380.70359 0 89400 -380.70381 -380.70381 -0.51309902 -0.22503247 -0.91701064 -0.39725394 -380.70381 0 89500 -380.70381 -380.70381 -0.83462216 -14.073611 5.8524927 5.7172522 -380.70381 0 89600 -380.70381 -380.70381 0.33562174 0.46675252 0.15120728 0.38890543 -380.70381 0 89700 -380.70381 -380.70381 0.02608599 0.011184552 0.0054901361 0.061583283 -380.70381 0 89800 -380.70381 -380.70381 -0.00012573288 0.0018528252 0.0011189446 -0.0033489684 -380.70381 0 89900 -380.70381 -380.70381 7.913233e-08 1.396402e-07 1.9118634e-07 -9.3429553e-08 -380.70381 0 90000 -380.70381 -380.70381 1.2534851e-08 6.7830933e-09 2.3348275e-08 7.4731833e-09 -380.70381 0 90067 -380.70381 -380.70381 3.8422836e-09 1.7892975e-09 3.8653461e-09 5.872207e-09 -380.70381 0 Loop time of 0.77504 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703590908 -380.703811507 -380.703811507 Force two-norm initial, final = 0.661273 7.23881e-12 Force max component initial, final = 0.504288 5.1235e-12 Final line search alpha, max atom move = 1 5.1235e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67438 | 0.67438 | 0.67438 | 0.0 | 87.01 Neigh | 0.0073326 | 0.0073326 | 0.0073326 | 0.0 | 0.95 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.10 Other | | 0.07057 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 90067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90067 -380.6688 -380.6688 190.09039 707.03791 -392.55103 255.78428 -380.6688 0 90100 -380.66912 -380.66912 -10.339348 -31.871241 -10.085069 10.938267 -380.66912 0 90200 -380.66914 -380.66914 -0.84341892 -0.95633092 -1.7605623 0.18663649 -380.66914 0 90300 -380.66914 -380.66914 0.071416937 -0.38734125 0.34188078 0.25971128 -380.66914 0 90400 -380.66914 -380.66914 0.081957461 0.025776834 0.43330393 -0.21320839 -380.66914 0 90500 -380.66914 -380.66914 -0.0028671282 -0.011122768 -0.020863306 0.023384689 -380.66914 0 90569 -380.66914 -380.66914 0.00019168948 0.00018658068 0.0001886835 0.00019980425 -380.66914 0 Loop time of 0.612641 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.668798401 -380.669143075 -380.669143075 Force two-norm initial, final = 0.740817 3.39798e-07 Force max component initial, final = 0.616893 1.7434e-07 Final line search alpha, max atom move = 1 1.7434e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49312 | 0.49312 | 0.49312 | 0.0 | 80.49 Neigh | 0.047612 | 0.047612 | 0.047612 | 0.0 | 7.77 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 3.08 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.10 Other | | 0.05232 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 95 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 : 90569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90569 -380.60348 -380.60348 268.08687 684.15065 -303.3607 423.47066 -380.60348 0 90600 -380.60397 -380.60397 -29.007403 -30.665761 -62.56018 6.2037333 -380.60397 0 90700 -380.60402 -380.60402 -1.8522478 -0.64277553 -1.0406556 -3.8733121 -380.60402 0 90800 -380.60402 -380.60402 -0.086676563 -0.010702188 -0.12885225 -0.12047525 -380.60402 0 90900 -380.60402 -380.60402 -0.001552201 -0.0020625539 -0.0009937913 -0.0016002579 -380.60402 0 90932 -380.60402 -380.60402 -3.6943767e-06 -0.000708133 0.0010276085 -0.00033055863 -380.60402 0 Loop time of 0.438457 on 1 procs for 363 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 = -380.603475255 -380.604019435 -380.604019435 Force two-norm initial, final = 0.75255 1.14296e-06 Force max component initial, final = 0.596996 8.97177e-07 Final line search alpha, max atom move = 1 8.97177e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36319 | 0.36319 | 0.36319 | 0.0 | 82.83 Neigh | 0.023105 | 0.023105 | 0.023105 | 0.0 | 5.27 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 3.00 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.10 Other | | 0.03851 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90932 -380.50863 -380.50863 276.54212 530.93682 -235.65904 534.34857 -380.50863 0 91000 -380.50944 -380.50944 -8.181847 -10.382318 -17.187012 3.0237883 -380.50944 0 91100 -380.50945 -380.50945 0.85514877 0.66100637 0.76682073 1.1376192 -380.50945 0 91200 -380.50946 -380.50946 0.4026079 0.4771804 0.050806187 0.6798371 -380.50946 0 91300 -380.50946 -380.50946 -0.025663723 0.091726609 -0.099124566 -0.06959321 -380.50946 0 91400 -380.50946 -380.50946 -0.00070011285 -0.00050127391 -0.00065383538 -0.00094522928 -380.50946 0 91439 -380.50946 -380.50946 1.8128294e-05 5.5182596e-05 3.7769788e-05 -3.8567503e-05 -380.50946 0 Loop time of 0.610741 on 1 procs for 507 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 = -380.508634117 -380.509455642 -380.509455642 Force two-norm initial, final = 0.693768 1.47287e-07 Force max component initial, final = 0.466359 4.8157e-08 Final line search alpha, max atom move = 1 4.8157e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48589 | 0.48589 | 0.48589 | 0.0 | 79.56 Neigh | 0.054987 | 0.054987 | 0.054987 | 0.0 | 9.00 Comm | 0.018938 | 0.018938 | 0.018938 | 0.0 | 3.10 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.05029 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91439 -380.38678 -380.38678 213.54632 252.46332 -208.94431 597.11994 -380.38678 0 91500 -380.38796 -380.38796 17.867349 15.929219 1.2176631 36.455164 -380.38796 0 91600 -380.38799 -380.38799 -2.4689902 -4.9329715 -5.6406059 3.1666069 -380.38799 0 91700 -380.38799 -380.38799 1.5403491 0.46922004 -0.37568754 4.5275147 -380.38799 0 91800 -380.38799 -380.38799 -0.15081611 -0.15463303 -0.11495291 -0.18286239 -380.38799 0 91900 -380.38799 -380.38799 0.00027293596 0.00056291849 -0.0032674125 0.0035233019 -380.38799 0 92000 -380.38799 -380.38799 3.1218561e-05 1.3247278e-05 6.1298216e-05 1.911019e-05 -380.38799 0 92100 -380.38799 -380.38799 -4.337976e-08 -3.7032414e-07 2.399626e-07 2.2225776e-10 -380.38799 0 92200 -380.38799 -380.38799 -2.7356798e-08 -1.0563733e-07 3.2960315e-08 -9.393379e-09 -380.38799 0 92247 -380.38799 -380.38799 5.0163596e-10 4.829263e-11 -2.566699e-10 1.7132851e-09 -380.38799 0 Loop time of 0.970077 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38678198 -380.387989653 -380.387989653 Force two-norm initial, final = 0.604225 2.57503e-12 Force max component initial, final = 0.521244 1.49541e-12 Final line search alpha, max atom move = 1 1.49541e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78609 | 0.78609 | 0.78609 | 0.0 | 81.03 Neigh | 0.070348 | 0.070348 | 0.070348 | 0.0 | 7.25 Comm | 0.029667 | 0.029667 | 0.029667 | 0.0 | 3.06 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.08294 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92247 -380.24152 -380.24152 112.88149 -94.496232 -202.49516 635.63587 -380.24152 0 92300 -380.24323 -380.24323 -6.2599237 1.9672575 -1.3095587 -19.43747 -380.24323 0 92400 -380.24334 -380.24334 1.2691509 3.8021192 -1.1184999 1.1238335 -380.24334 0 92500 -380.24335 -380.24335 -0.29692025 -2.0180871 0.036162371 1.091164 -380.24335 0 92600 -380.24335 -380.24335 0.30541574 -1.910628 0.50532209 2.3215531 -380.24335 0 92700 -380.24335 -380.24335 0.19322445 0.31307765 0.40662731 -0.1400316 -380.24335 0 92800 -380.24335 -380.24335 -0.00092400752 0.0052634853 -0.0071267343 -0.00090877351 -380.24335 0 92900 -380.24335 -380.24335 -0.00056298406 -0.0010669767 -8.4045037e-05 -0.00053793049 -380.24335 0 93000 -380.24335 -380.24335 1.8782044e-07 5.8409887e-06 -4.1749658e-06 -1.1025616e-06 -380.24335 0 93100 -380.24335 -380.24335 -8.4831512e-09 -1.9248152e-08 -7.132064e-09 9.3076242e-10 -380.24335 0 93152 -380.24335 -380.24335 -2.5499112e-09 -4.097672e-10 -3.7948343e-09 -3.4451321e-09 -380.24335 0 Loop time of 0.995732 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241520471 -380.243345658 -380.243345658 Force two-norm initial, final = 0.603348 4.97867e-12 Force max component initial, final = 0.554961 3.31402e-12 Final line search alpha, max atom move = 1 3.31402e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84847 | 0.84847 | 0.84847 | 0.0 | 85.21 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 3.18 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 2.86 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.09 Other | | 0.08597 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 59 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 : 93152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93152 -380.07873 -380.07873 45.407158 -368.98615 -172.63833 677.84596 -380.07873 0 93200 -380.08155 -380.08155 -4.566248 -0.73254684 1.9684266 -14.934624 -380.08155 0 93300 -380.08163 -380.08163 9.6689234 14.019577 6.826288 8.1609056 -380.08163 0 93400 -380.08163 -380.08163 0.46336686 4.4049554 -0.32091458 -2.6939402 -380.08163 0 93500 -380.08163 -380.08163 1.4518924 2.1026767 -0.55539675 2.8083973 -380.08163 0 93600 -380.08163 -380.08163 0.8135756 1.5375586 0.6097416 0.29342661 -380.08163 0 93700 -380.08163 -380.08163 0.21571748 0.21814273 0.3326879 0.096321813 -380.08163 0 93800 -380.08163 -380.08163 0.052862242 0.063013194 0.10064673 -0.0050731938 -380.08163 0 93900 -380.08163 -380.08163 -0.00033522235 -0.0040694004 0.0065159909 -0.0034522576 -380.08163 0 94000 -380.08163 -380.08163 4.4294657e-07 -1.0815843e-05 5.9351728e-06 6.2095101e-06 -380.08163 0 94100 -380.08163 -380.08163 7.9026161e-07 -1.7152114e-06 2.3087879e-06 1.7772083e-06 -380.08163 0 94200 -380.08163 -380.08163 -1.034408e-08 -1.4333144e-08 -7.0754825e-09 -9.6236141e-09 -380.08163 0 94249 -380.08163 -380.08163 -1.9291026e-11 2.3751083e-10 -1.5856381e-09 1.2902542e-09 -380.08163 0 Loop time of 1.24342 on 1 procs for 1097 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.078725019 -380.08163416 -380.08163416 Force two-norm initial, final = 0.710519 2.33273e-12 Force max component initial, final = 0.591897 1.3848e-12 Final line search alpha, max atom move = 1 1.3848e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 86.09 Neigh | 0.026287 | 0.026287 | 0.026287 | 0.0 | 2.11 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 2.82 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.09 Other | | 0.1103 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 94249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94249 -379.90747 -379.90747 49.639608 -459.27347 -100.02769 708.21998 -379.90747 0 94300 -379.91144 -379.91144 -57.22113 -2.4282694 -85.89679 -83.338332 -379.91144 0 94400 -379.91167 -379.91167 8.6615594 23.339311 36.089796 -33.444429 -379.91167 0 94500 -379.91169 -379.91169 -8.4257303 -4.0636389 -10.117717 -11.095835 -379.91169 0 94600 -379.91169 -379.91169 -0.0037308666 -0.16528865 0.059938272 0.094157777 -379.91169 0 94700 -379.91169 -379.91169 0.0021101242 0.010339515 -0.0022899105 -0.001719232 -379.91169 0 94800 -379.91169 -379.91169 1.004606e-05 -0.0018121949 -0.00039380742 0.0022361405 -379.91169 0 94900 -379.91169 -379.91169 -5.7406319e-07 5.155169e-06 -1.869378e-06 -5.0079806e-06 -379.91169 0 95000 -379.91169 -379.91169 5.3079675e-07 7.2914293e-07 3.325882e-07 5.3065912e-07 -379.91169 0 95100 -379.91169 -379.91169 -7.2597459e-09 -5.8247654e-09 -1.4669658e-08 -1.2848147e-09 -379.91169 0 95178 -379.91169 -379.91169 4.0683958e-10 4.2005092e-11 1.6354393e-09 -4.5692565e-10 -379.91169 0 Loop time of 1.08604 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907470542 -379.911686866 -379.911686866 Force two-norm initial, final = 0.76849 1.84772e-12 Force max component initial, final = 0.618517 1.4285e-12 Final line search alpha, max atom move = 1 1.4285e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88764 | 0.88764 | 0.88764 | 0.0 | 81.73 Neigh | 0.072727 | 0.072727 | 0.072727 | 0.0 | 6.70 Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 3.01 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.09 Other | | 0.09181 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 135 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 : 95178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95178 -379.73873 -379.73873 95.739174 -394.72018 -23.436259 705.37396 -379.73873 0 95200 -379.74328 -379.74328 58.580969 34.333059 56.334998 85.074849 -379.74328 0 95300 -379.74386 -379.74386 6.9170167 15.127777 27.702888 -22.079615 -379.74386 0 95400 -379.74389 -379.74389 0.23157976 -6.060521 1.4015369 5.3537235 -379.74389 0 95500 -379.7439 -379.7439 5.3105747 6.5855632 5.1176824 4.2284785 -379.7439 0 95600 -379.7439 -379.7439 -0.28572521 -0.40008221 -0.38708942 -0.070003998 -379.7439 0 95700 -379.7439 -379.7439 -0.17100742 -0.15906004 -0.22640021 -0.12756202 -379.7439 0 95798 -379.7439 -379.7439 -0.032075194 -0.048386917 -0.018130917 -0.029707748 -379.7439 0 Loop time of 0.754945 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.738731258 -379.743901482 -379.743901482 Force two-norm initial, final = 0.739161 6.21551e-05 Force max component initial, final = 0.616183 4.22993e-05 Final line search alpha, max atom move = 1 4.22993e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60471 | 0.60471 | 0.60471 | 0.0 | 80.10 Neigh | 0.062799 | 0.062799 | 0.062799 | 0.0 | 8.32 Comm | 0.023378 | 0.023378 | 0.023378 | 0.0 | 3.10 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.08 Other | | 0.06329 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 95798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95798 -379.58206 -379.58206 129.04458 -284.13245 -1.0304813 672.29668 -379.58206 0 95800 -379.58225 -379.58225 82.910302 170.96352 147.91908 -70.151696 -379.58225 0 95900 -379.58739 -379.58739 -58.859226 -74.582002 -42.23944 -59.756238 -379.58739 0 96000 -379.58743 -379.58743 1.3882555 -0.049418415 3.883128 0.33105676 -379.58743 0 96100 -379.58743 -379.58743 0.1994617 -0.082471194 0.13792059 0.54293571 -379.58743 0 96200 -379.58743 -379.58743 0.00035414128 -0.0072660196 0.0077232658 0.00060517765 -379.58743 0 96300 -379.58743 -379.58743 -0.00029335695 -0.00076860082 0.00041700735 -0.00052847738 -379.58743 0 96400 -379.58743 -379.58743 -8.1325894e-07 -3.2072813e-05 2.9837296e-05 -2.0426021e-07 -379.58743 0 96500 -379.58743 -379.58743 -1.0562407e-06 -9.3357332e-07 -1.1437698e-06 -1.0913791e-06 -379.58743 0 96556 -379.58743 -379.58743 5.4085471e-09 3.3832892e-08 -7.9135801e-09 -9.6936708e-09 -379.58743 0 Loop time of 0.900307 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582062155 -379.5874283 -379.5874283 Force two-norm initial, final = 0.673861 8.54561e-11 Force max component initial, final = 0.587496 2.95865e-11 Final line search alpha, max atom move = 1 2.95865e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74448 | 0.74448 | 0.74448 | 0.0 | 82.69 Neigh | 0.049707 | 0.049707 | 0.049707 | 0.0 | 5.52 Comm | 0.026848 | 0.026848 | 0.026848 | 0.0 | 2.98 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.09 Other | | 0.07823 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 96556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96556 -379.4442 -379.4442 148.16217 -183.94432 -14.861137 643.29197 -379.4442 0 96600 -379.44887 -379.44887 21.98788 33.443289 9.1058984 23.414453 -379.44887 0 96700 -379.44928 -379.44928 2.6396186 6.3230459 8.9616931 -7.365883 -379.44928 0 96800 -379.44928 -379.44928 0.46333419 -1.1855203 5.2434952 -2.6679723 -379.44928 0 96900 -379.44928 -379.44928 -0.13041172 0.17689603 -1.1767903 0.60865905 -379.44928 0 97000 -379.44928 -379.44928 0.0030138595 -0.011826895 0.011759084 0.009109389 -379.44928 0 97100 -379.44928 -379.44928 -0.00021331257 -0.00012967185 -0.00037130358 -0.0001389623 -379.44928 0 97200 -379.44928 -379.44928 -1.0084513e-06 -1.0494183e-06 6.2085056e-07 -2.5967862e-06 -379.44928 0 97300 -379.44928 -379.44928 -3.9199809e-08 -3.7846759e-08 -2.9607272e-08 -5.0145395e-08 -379.44928 0 97400 -379.44928 -379.44928 -1.5630195e-09 -1.9731733e-09 -1.1503179e-08 8.7872941e-09 -379.44928 0 97486 -379.44928 -379.44928 -1.0300121e-10 -5.1673686e-09 -1.0900982e-09 5.9484632e-09 -379.44928 0 Loop time of 1.04701 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.444198839 -379.449282436 -379.449282436 Force two-norm initial, final = 0.61894 7.94271e-12 Force max component initial, final = 0.56239 5.19994e-12 Final line search alpha, max atom move = 1 5.19994e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88082 | 0.88082 | 0.88082 | 0.0 | 84.13 Neigh | 0.04217 | 0.04217 | 0.04217 | 0.0 | 4.03 Comm | 0.030613 | 0.030613 | 0.030613 | 0.0 | 2.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.10 Other | | 0.09223 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97486 -379.33021 -379.33021 148.63123 -130.10308 -54.300134 630.29689 -379.33021 0 97500 -379.3335 -379.3335 289.31632 474.41256 131.89246 261.64393 -379.3335 0 97600 -379.33467 -379.33467 24.689741 21.156653 20.936955 31.975616 -379.33467 0 97700 -379.33469 -379.33469 3.255554 7.3790547 -0.34326671 2.7308741 -379.33469 0 97800 -379.33469 -379.33469 2.2381395 3.3118385 3.4503497 -0.0477697 -379.33469 0 97900 -379.33469 -379.33469 0.10609017 0.77065738 -0.66157344 0.20918656 -379.33469 0 98000 -379.33469 -379.33469 0.0028945126 -0.0065991568 0.011061072 0.0042216229 -379.33469 0 98100 -379.33469 -379.33469 0.0040230626 0.0070057458 0.001730971 0.003332471 -379.33469 0 98200 -379.33469 -379.33469 -3.9818339e-07 -6.9688952e-05 -6.7863146e-05 0.00013635755 -379.33469 0 98300 -379.33469 -379.33469 -1.3566817e-08 -6.1508156e-08 -7.0926695e-08 9.17344e-08 -379.33469 0 98400 -379.33469 -379.33469 -2.8015047e-09 3.2280144e-09 -1.0879057e-08 -7.5347134e-10 -379.33469 0 98447 -379.33469 -379.33469 2.827132e-09 2.2727307e-09 3.2906983e-09 2.9179669e-09 -379.33469 0 Loop time of 1.09711 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.330207236 -379.334694836 -379.334694836 Force two-norm initial, final = 0.591235 5.10983e-12 Force max component initial, final = 0.551295 2.87956e-12 Final line search alpha, max atom move = 1 2.87956e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90977 | 0.90977 | 0.90977 | 0.0 | 82.92 Neigh | 0.058997 | 0.058997 | 0.058997 | 0.0 | 5.38 Comm | 0.032623 | 0.032623 | 0.032623 | 0.0 | 2.97 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.09 Other | | 0.09451 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 107 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 : 98447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98447 -379.24269 -379.24269 94.474049 -187.69653 -123.2188 594.33748 -379.24269 0 98500 -379.24577 -379.24577 -8.6590819 -13.027353 26.592225 -39.542118 -379.24577 0 98600 -379.24595 -379.24595 -8.4259903 -10.74749 -2.2677392 -12.262741 -379.24595 0 98700 -379.24595 -379.24595 -0.48218691 0.19097221 -1.2222215 -0.41531147 -379.24595 0 98800 -379.24595 -379.24595 -0.00076326738 -0.032714817 0.015850066 0.014574949 -379.24595 0 98835 -379.24595 -379.24595 -0.00083440539 -0.00078280118 -0.0010443473 -0.00067606763 -379.24595 0 Loop time of 0.509915 on 1 procs for 388 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 = -379.242692298 -379.24594747 -379.24594747 Force two-norm initial, final = 0.571704 1.98328e-06 Force max component initial, final = 0.520104 9.14308e-07 Final line search alpha, max atom move = 1 9.14308e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 76.26 Neigh | 0.061819 | 0.061819 | 0.061819 | 0.0 | 12.12 Comm | 0.016667 | 0.016667 | 0.016667 | 0.0 | 3.27 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.04202 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98835 -379.17897 -379.17897 -41.989325 -425.15984 -173.82738 473.01925 -379.17897 0 98900 -379.18044 -379.18044 16.248006 21.273727 11.062069 16.408222 -379.18044 0 99000 -379.18051 -379.18051 -0.45193356 -2.1219949 -0.8422229 1.6084172 -379.18051 0 99100 -379.18051 -379.18051 0.12160207 -0.44809678 -0.35950712 1.1724101 -379.18051 0 99200 -379.18051 -379.18051 0.045762188 0.23240111 -0.22636327 0.13124872 -379.18051 0 99300 -379.18051 -379.18051 0.021389395 0.019168162 0.047287223 -0.0022871994 -379.18051 0 99400 -379.18051 -379.18051 -5.7888123e-05 1.396865e-05 -0.00034798011 0.00016034709 -379.18051 0 99500 -379.18051 -379.18051 2.9804419e-06 4.6909709e-06 9.1952802e-06 -4.9449255e-06 -379.18051 0 99600 -379.18051 -379.18051 1.6208949e-09 1.8616533e-08 -6.7011236e-09 -7.0527246e-09 -379.18051 0 99700 -379.18051 -379.18051 -2.2563437e-08 -1.1922679e-08 -1.5633309e-08 -4.0134322e-08 -379.18051 0 99722 -379.18051 -379.18051 -1.266828e-08 -1.6271202e-08 -8.1628342e-09 -1.3570803e-08 -379.18051 0 Loop time of 0.981361 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.178968185 -379.180513518 -379.180513518 Force two-norm initial, final = 0.582605 2.00896e-11 Force max component initial, final = 0.41411 1.42512e-11 Final line search alpha, max atom move = 1 1.42512e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8363 | 0.8363 | 0.8363 | 0.0 | 85.22 Neigh | 0.028298 | 0.028298 | 0.028298 | 0.0 | 2.88 Comm | 0.028526 | 0.028526 | 0.028526 | 0.0 | 2.91 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.08713 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 99722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99722 -379.13421 -379.13421 -124.8889 -534.10211 -165.53444 324.96985 -379.13421 0 99800 -379.13476 -379.13476 -18.763397 9.0436508 -32.032269 -33.301574 -379.13476 0 99900 -379.13478 -379.13478 -8.1588455 -9.1128659 -11.450104 -3.9135663 -379.13478 0 100000 -379.13478 -379.13478 -0.061117575 -0.78553995 0.29797967 0.30420755 -379.13478 0 100100 -379.13478 -379.13478 0.047659826 -0.54484168 0.49895401 0.18886715 -379.13478 0 100200 -379.13478 -379.13478 -8.7081416e-05 -0.00023254894 -0.00061661699 0.00058792168 -379.13478 0 100300 -379.13478 -379.13478 -9.624168e-05 -4.7966046e-05 -0.00027941626 3.8657265e-05 -379.13478 0 100303 -379.13478 -379.13478 0.00030961611 0.00028327893 0.00027578437 0.00036978503 -379.13478 0 Loop time of 0.702775 on 1 procs for 581 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 = -379.13420806 -379.134781528 -379.134781528 Force two-norm initial, final = 0.567613 4.76681e-07 Force max component initial, final = 0.467679 3.23701e-07 Final line search alpha, max atom move = 1 3.23701e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57569 | 0.57569 | 0.57569 | 0.0 | 81.92 Neigh | 0.043729 | 0.043729 | 0.043729 | 0.0 | 6.22 Comm | 0.021473 | 0.021473 | 0.021473 | 0.0 | 3.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.06112 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100303 -379.10921 -379.10921 -90.299741 -348.69971 -111.75181 189.5523 -379.10921 0 100400 -379.10938 -379.10938 -3.659723 -11.189109 3.3055578 -3.0956175 -379.10938 0 100500 -379.10939 -379.10939 0.4592222 0.46849678 -0.48988901 1.3990588 -379.10939 0 100600 -379.10939 -379.10939 1.7441132 1.6148023 1.6287697 1.9887676 -379.10939 0 100700 -379.10939 -379.10939 -0.18199874 -0.21766908 0.55734449 -0.88567163 -379.10939 0 100800 -379.10939 -379.10939 0.087689744 0.083692447 0.06176785 0.11760893 -379.10939 0 100900 -379.10939 -379.10939 -0.005908927 1.8153149e-05 -0.004411291 -0.013333643 -379.10939 0 101000 -379.10939 -379.10939 6.1188734e-06 -6.9842984e-05 1.2942682e-05 7.5256922e-05 -379.10939 0 101100 -379.10939 -379.10939 -1.1042809e-06 -1.04413e-06 -7.7734116e-07 -1.4913714e-06 -379.10939 0 101200 -379.10939 -379.10939 -8.8434602e-09 -9.8476027e-09 -6.4146339e-09 -1.0268144e-08 -379.10939 0 101281 -379.10939 -379.10939 -1.3569505e-08 -9.7831559e-09 -6.4694073e-09 -2.4455952e-08 -379.10939 0 Loop time of 1.10043 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.109206721 -379.109394829 -379.109394829 Force two-norm initial, final = 0.361614 2.43182e-11 Force max component initial, final = 0.305345 2.14112e-11 Final line search alpha, max atom move = 1 2.14112e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93495 | 0.93495 | 0.93495 | 0.0 | 84.96 Neigh | 0.034037 | 0.034037 | 0.034037 | 0.0 | 3.09 Comm | 0.031886 | 0.031886 | 0.031886 | 0.0 | 2.90 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.09 Other | | 0.0983 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 101281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101281 -379.10615 -379.10615 -8.4024657 -28.171864 -30.997405 33.961872 -379.10615 0 101300 -379.10617 -379.10617 -2.5337946 -0.57087729 -5.9553385 -1.0751681 -379.10617 0 101400 -379.10618 -379.10618 -2.2408834 0.4921796 -3.642248 -3.5725818 -379.10618 0 101500 -379.10619 -379.10619 -0.6000185 0.57382801 -0.89032014 -1.4835634 -379.10619 0 101600 -379.10619 -379.10619 -0.64032908 -0.97637925 -0.47114002 -0.47346797 -379.10619 0 101700 -379.10619 -379.10619 -0.74927062 0.39147641 -0.4109692 -2.2283191 -379.10619 0 101800 -379.10619 -379.10619 -0.0012939262 0.0050489374 -0.00050417496 -0.0084265411 -379.10619 0 101900 -379.10619 -379.10619 -0.00021847447 -0.00022456924 -0.00012556136 -0.00030529281 -379.10619 0 102000 -379.10619 -379.10619 2.3451527e-06 2.8626191e-06 2.7478765e-06 1.4249625e-06 -379.10619 0 102100 -379.10619 -379.10619 -3.5362308e-07 -4.8403885e-07 -2.3094883e-07 -3.4588154e-07 -379.10619 0 102200 -379.10619 -379.10619 6.9697634e-09 2.1371506e-10 1.8158216e-08 2.5373596e-09 -379.10619 0 102201 -379.10619 -379.10619 -6.8561506e-09 -1.1225498e-08 2.8998916e-10 -9.6329426e-09 -379.10619 0 Loop time of 1.02007 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.106150017 -379.106188961 -379.106188961 Force two-norm initial, final = 0.0482609 1.33465e-11 Force max component initial, final = 0.0297393 9.82999e-12 Final line search alpha, max atom move = 1 9.82999e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88717 | 0.88717 | 0.88717 | 0.0 | 86.97 Neigh | 0.0079045 | 0.0079045 | 0.0079045 | 0.0 | 0.77 Comm | 0.029346 | 0.029346 | 0.029346 | 0.0 | 2.88 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.09 Other | | 0.09448 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102201 -379.12544 -379.12544 68.177637 300.88911 53.674854 -150.03105 -379.12544 0 102300 -379.12557 -379.12557 -9.2296644 -5.4992659 -16.77741 -5.4123172 -379.12557 0 102400 -379.12558 -379.12558 0.54236022 -1.2443842 2.6844218 0.1870431 -379.12558 0 102500 -379.12558 -379.12558 -0.93347037 -1.370949 -0.49848965 -0.93097243 -379.12558 0 102600 -379.12558 -379.12558 0.2022601 0.1463974 0.55788587 -0.097502958 -379.12558 0 102700 -379.12558 -379.12558 0.0031062378 -0.018615995 0.034240694 -0.0063059858 -379.12558 0 102800 -379.12558 -379.12558 0.0010109438 0.001091626 0.0016878941 0.00025331121 -379.12558 0 102900 -379.12558 -379.12558 3.3279464e-05 2.8445359e-05 4.3097302e-05 2.829573e-05 -379.12558 0 102978 -379.12558 -379.12558 -3.5604067e-10 7.4013284e-08 2.7757176e-08 -1.0283858e-07 -379.12558 0 Loop time of 0.906234 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.125438831 -379.125583927 -379.125583927 Force two-norm initial, final = 0.298691 1.79019e-10 Force max component initial, final = 0.263481 9.00664e-11 Final line search alpha, max atom move = 1 9.00664e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75444 | 0.75444 | 0.75444 | 0.0 | 83.25 Neigh | 0.043401 | 0.043401 | 0.043401 | 0.0 | 4.79 Comm | 0.027131 | 0.027131 | 0.027131 | 0.0 | 2.99 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.09 Other | | 0.08028 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 82 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 : 102978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102978 -379.16591 -379.16591 92.85615 516.95583 118.4516 -356.83898 -379.16591 0 103000 -379.16639 -379.16639 -8.3045492 -16.498123 -1.5895593 -6.8259649 -379.16639 0 103100 -379.16652 -379.16652 2.5781775 2.3755426 1.7175245 3.6414655 -379.16652 0 103200 -379.16653 -379.16653 -0.11046576 1.0203219 1.726969 -3.0786882 -379.16653 0 103300 -379.16653 -379.16653 0.4820681 -1.3615785 -0.45290804 3.2606908 -379.16653 0 103400 -379.16653 -379.16653 0.068193053 0.2330186 -0.15595557 0.12751613 -379.16653 0 103500 -379.16653 -379.16653 0.10982323 0.18340549 -0.082284556 0.22834876 -379.16653 0 103600 -379.16653 -379.16653 0.0025517146 0.00080055695 0.010657628 -0.0038030416 -379.16653 0 103700 -379.16653 -379.16653 -0.0065051207 -0.014617471 -0.00383109 -0.0010668011 -379.16653 0 103800 -379.16653 -379.16653 2.7437804e-05 3.4247283e-05 3.4884106e-05 1.3182024e-05 -379.16653 0 103900 -379.16653 -379.16653 -3.0073288e-08 -8.3673553e-08 -1.5697511e-07 1.504288e-07 -379.16653 0 103966 -379.16653 -379.16653 1.6126789e-09 4.2195565e-09 2.9347168e-09 -2.3162368e-09 -379.16653 0 Loop time of 1.12528 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165905356 -379.166529557 -379.166529557 Force two-norm initial, final = 0.561121 8.88275e-12 Force max component initial, final = 0.452686 3.69366e-12 Final line search alpha, max atom move = 1 3.69366e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9409 | 0.9409 | 0.9409 | 0.0 | 83.61 Neigh | 0.048836 | 0.048836 | 0.048836 | 0.0 | 4.34 Comm | 0.033263 | 0.033263 | 0.033263 | 0.0 | 2.96 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.09 Other | | 0.101 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103966 -379.22702 -379.22702 6.6617047 472.91826 145.85449 -598.78764 -379.22702 0 104000 -379.22847 -379.22847 -33.388943 -39.935573 -167.3861 107.15485 -379.22847 0 104100 -379.22894 -379.22894 1.1697645 0.98689146 -9.2389244 11.761326 -379.22894 0 104200 -379.22895 -379.22895 3.6630467 -1.8466875 1.2998982 11.535929 -379.22895 0 104300 -379.22895 -379.22895 -0.19542219 -1.9253756 -0.70237845 2.0414875 -379.22895 0 104400 -379.22895 -379.22895 -0.098883087 -0.11718364 -0.098008221 -0.081457398 -379.22895 0 104497 -379.22895 -379.22895 0.00067140033 0.0015630152 0.00076277021 -0.00031158447 -379.22895 0 Loop time of 0.633777 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.227024034 -379.228952887 -379.228952887 Force two-norm initial, final = 0.68465 1.87751e-06 Force max component initial, final = 0.524316 1.36792e-06 Final line search alpha, max atom move = 1 1.36792e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51062 | 0.51062 | 0.51062 | 0.0 | 80.57 Neigh | 0.04718 | 0.04718 | 0.04718 | 0.0 | 7.44 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 3.09 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.09 Other | | 0.05566 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 104497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104497 -379.31351 -379.31351 -186.90466 175.96475 126.87616 -863.5549 -379.31351 0 104500 -379.3138 -379.3138 113.01857 -131.84746 -35.891013 506.79419 -379.3138 0 104600 -379.31802 -379.31802 -13.279896 -14.301147 -20.525946 -5.0125967 -379.31802 0 104700 -379.31803 -379.31803 3.4759283 2.659036 7.9466104 -0.17786147 -379.31803 0 104800 -379.31804 -379.31804 -0.46997665 0.047995662 -1.9355859 0.47766024 -379.31804 0 104900 -379.31804 -379.31804 -0.055161298 -0.02155877 -0.32650477 0.18257965 -379.31804 0 105000 -379.31804 -379.31804 0.0032505371 0.0016885266 -0.0097082122 0.017771297 -379.31804 0 105100 -379.31804 -379.31804 0.0028359253 0.00083014184 0.0023150169 0.0053626171 -379.31804 0 105200 -379.31804 -379.31804 -0.00013654035 -1.4501806e-05 -0.000113696 -0.00028142326 -379.31804 0 105300 -379.31804 -379.31804 -3.0803613e-09 1.0599713e-07 -6.958439e-08 -4.565382e-08 -379.31804 0 105400 -379.31804 -379.31804 -8.144574e-08 -8.0859176e-08 -1.1601853e-07 -4.7459514e-08 -379.31804 0 105409 -379.31804 -379.31804 -1.3805833e-09 1.9991487e-09 -7.9181682e-09 1.7772696e-09 -379.31804 0 Loop time of 1.04912 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.313513876 -379.318039225 -379.318039225 Force two-norm initial, final = 0.791428 1.52911e-11 Force max component initial, final = 0.755977 6.92768e-12 Final line search alpha, max atom move = 1 6.92768e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87083 | 0.87083 | 0.87083 | 0.0 | 83.01 Neigh | 0.050858 | 0.050858 | 0.050858 | 0.0 | 4.85 Comm | 0.032181 | 0.032181 | 0.032181 | 0.0 | 3.07 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.09 Other | | 0.09406 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 94 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 : 105409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105409 -379.43281 -379.43281 -304.84304 19.282847 70.271054 -1004.083 -379.43281 0 105500 -379.43889 -379.43889 18.538103 28.804231 -48.892946 75.703025 -379.43889 0 105600 -379.43906 -379.43906 8.7562099 -0.52832147 14.593364 12.203587 -379.43906 0 105700 -379.43907 -379.43907 0.57545511 -2.1251665 -0.30310496 4.1546367 -379.43907 0 105800 -379.43907 -379.43907 0.36553248 -0.57378352 0.30845711 1.3619239 -379.43907 0 105900 -379.43907 -379.43907 -0.23900241 -0.13425662 -0.28167061 -0.30107999 -379.43907 0 105941 -379.43907 -379.43907 0.00019596537 -0.00050368629 -0.00032278158 0.001414364 -379.43907 0 Loop time of 0.677861 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.432812729 -379.439070955 -379.439070955 Force two-norm initial, final = 0.900639 3.46718e-06 Force max component initial, final = 0.878561 1.23771e-06 Final line search alpha, max atom move = 1 1.23771e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51085 | 0.51085 | 0.51085 | 0.0 | 75.36 Neigh | 0.087802 | 0.087802 | 0.087802 | 0.0 | 12.95 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 3.35 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.05579 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 105941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105941 -379.58318 -379.58318 -299.73047 61.82282 29.404986 -990.41921 -379.58318 0 106000 -379.58912 -379.58912 -0.65866263 12.424589 -71.600082 57.199505 -379.58912 0 106100 -379.58928 -379.58928 0.32009649 0.10633385 2.1325909 -1.2786353 -379.58928 0 106200 -379.58928 -379.58928 -0.5430835 0.54305093 3.5463318 -5.7186332 -379.58928 0 106300 -379.58929 -379.58929 -0.24816177 -0.13549251 0.0096014222 -0.61859423 -379.58929 0 106400 -379.58929 -379.58929 0.052766115 0.050280066 -0.0037073705 0.11172565 -379.58929 0 106500 -379.58929 -379.58929 0.036990096 -0.032634226 0.065095173 0.078509341 -379.58929 0 106586 -379.58929 -379.58929 0.018559086 0.016397092 0.024508261 0.014771906 -379.58929 0 Loop time of 0.761278 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.583179593 -379.589286577 -379.589286577 Force two-norm initial, final = 0.894842 3.43807e-05 Force max component initial, final = 0.866117 2.14227e-05 Final line search alpha, max atom move = 1 2.14227e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60276 | 0.60276 | 0.60276 | 0.0 | 79.18 Neigh | 0.067967 | 0.067967 | 0.067967 | 0.0 | 8.93 Comm | 0.024429 | 0.024429 | 0.024429 | 0.0 | 3.21 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.06527 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 125 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106586 -379.75464 -379.75464 -235.92798 193.88635 9.5064866 -911.17678 -379.75464 0 106600 -379.7592 -379.7592 -89.210654 -98.352893 -105.91224 -63.366832 -379.7592 0 106700 -379.76001 -379.76001 -47.469057 -24.781586 -60.437594 -57.187992 -379.76001 0 106800 -379.76001 -379.76001 0.26498774 0.23976363 0.45346961 0.10172997 -379.76001 0 106900 -379.76001 -379.76001 0.25078257 -0.033295789 0.44022399 0.3454195 -379.76001 0 107000 -379.76002 -379.76002 -0.072806549 0.012611585 -0.035679327 -0.19535191 -379.76002 0 107100 -379.76002 -379.76002 -0.000741741 -0.00089447443 -0.00029009731 -0.0010406513 -379.76002 0 107200 -379.76002 -379.76002 -7.7284579e-05 -0.00018358632 0.0006097677 -0.00065803512 -379.76002 0 107300 -379.76002 -379.76002 1.445796e-05 -9.713327e-05 3.1035231e-05 0.00010947192 -379.76002 0 107400 -379.76002 -379.76002 9.7791616e-10 -4.3786228e-09 3.8199722e-09 3.4923991e-09 -379.76002 0 107500 -379.76002 -379.76002 1.6542758e-10 -7.9708776e-11 1.1852649e-09 -6.0927336e-10 -379.76002 0 107511 -379.76002 -379.76002 -5.6809275e-10 -1.2450691e-09 -2.4591931e-09 1.9999839e-09 -379.76002 0 Loop time of 0.932506 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754636426 -379.760015068 -379.760015068 Force two-norm initial, final = 0.845946 3.40362e-12 Force max component initial, final = 0.796462 2.14907e-12 Final line search alpha, max atom move = 1 2.14907e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77019 | 0.77019 | 0.77019 | 0.0 | 82.59 Neigh | 0.051589 | 0.051589 | 0.051589 | 0.0 | 5.53 Comm | 0.0287 | 0.0287 | 0.0287 | 0.0 | 3.08 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.09 Other | | 0.08094 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 107511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107511 -379.93567 -379.93567 -169.11907 338.59751 2.1349169 -848.08965 -379.93567 0 107600 -379.94037 -379.94037 26.5399 28.623418 33.440041 17.556242 -379.94037 0 107700 -379.94041 -379.94041 -0.31494176 3.0175445 -2.0443574 -1.9180124 -379.94041 0 107800 -379.94041 -379.94041 1.0171434 0.70947312 2.3158596 0.026097642 -379.94041 0 107900 -379.94041 -379.94041 -0.070813367 -0.22247366 -0.16899768 0.17903124 -379.94041 0 108000 -379.94041 -379.94041 0.00061276782 0.0053236114 -0.0066535554 0.0031682474 -379.94041 0 108100 -379.94041 -379.94041 -5.32687e-05 -5.7737612e-05 -5.0603269e-05 -5.1465219e-05 -379.94041 0 108200 -379.94041 -379.94041 9.1630404e-08 -1.7654941e-07 3.2232548e-07 1.2911514e-07 -379.94041 0 108300 -379.94041 -379.94041 1.7979043e-08 -1.2586237e-08 3.6295414e-08 3.0227951e-08 -379.94041 0 108303 -379.94041 -379.94041 9.5382674e-09 5.7865687e-09 7.2104344e-09 1.5617799e-08 -379.94041 0 Loop time of 0.825862 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.93567318 -379.940411669 -379.940411669 Force two-norm initial, final = 0.830305 1.6687e-11 Force max component initial, final = 0.74109 1.36503e-11 Final line search alpha, max atom move = 1 1.36503e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68646 | 0.68646 | 0.68646 | 0.0 | 83.12 Neigh | 0.039468 | 0.039468 | 0.039468 | 0.0 | 4.78 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 3.10 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.09 Other | | 0.07344 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 81 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 : 108303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108303 -380.11522 -380.11522 -133.33265 430.4193 30.813215 -861.23046 -380.11522 0 108400 -380.11953 -380.11953 -16.606021 -13.867351 -11.966653 -23.984059 -380.11953 0 108500 -380.11954 -380.11954 4.0430972 3.9892918 3.2491988 4.890801 -380.11954 0 108600 -380.11954 -380.11954 0.87747214 2.0070208 1.4537927 -0.82839711 -380.11954 0 108700 -380.11954 -380.11954 0.10907277 0.06368676 0.11070072 0.15283081 -380.11954 0 108800 -380.11954 -380.11954 0.17365307 0.21613498 0.19577776 0.10904646 -380.11954 0 108900 -380.11954 -380.11954 0.0030151315 0.0058011542 0.0048725181 -0.0016282776 -380.11954 0 109000 -380.11954 -380.11954 0.00031257961 9.9624333e-05 0.00023515199 0.0006029625 -380.11954 0 109100 -380.11954 -380.11954 3.5905072e-08 1.1153316e-07 -2.0401209e-08 1.6583266e-08 -380.11954 0 109140 -380.11954 -380.11954 -3.7089969e-08 -3.1451545e-08 1.9255245e-08 -9.9073606e-08 -380.11954 0 Loop time of 0.892697 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.115223775 -380.119542088 -380.119542088 Force two-norm initial, final = 0.869871 9.26382e-11 Force max component initial, final = 0.752424 8.6583e-11 Final line search alpha, max atom move = 1 8.6583e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72203 | 0.72203 | 0.72203 | 0.0 | 80.88 Neigh | 0.063411 | 0.063411 | 0.063411 | 0.0 | 7.10 Comm | 0.028221 | 0.028221 | 0.028221 | 0.0 | 3.16 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.07805 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 109140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109140 -380.28384 -380.28384 -155.16475 387.84 83.418131 -936.75238 -380.28384 0 109200 -380.28754 -380.28754 14.625251 -33.028559 51.577228 25.327084 -380.28754 0 109300 -380.28774 -380.28774 8.7241808 -0.14901252 24.890471 1.4310837 -380.28774 0 109400 -380.28775 -380.28775 -0.24787837 -0.21896339 0.41492195 -0.93959366 -380.28775 0 109500 -380.28775 -380.28775 1.0558431 0.18985582 1.3981632 1.5795102 -380.28775 0 109600 -380.28775 -380.28775 -0.0016431777 -0.0029373335 -0.00125316 -0.00073903966 -380.28775 0 109700 -380.28775 -380.28775 -6.8571252e-05 -8.3131237e-05 -8.4307343e-05 -3.8275175e-05 -380.28775 0 109800 -380.28775 -380.28775 -2.1515195e-06 -1.250131e-06 -2.7380106e-06 -2.4664169e-06 -380.28775 0 109802 -380.28775 -380.28775 8.9880822e-07 6.2115294e-07 9.635789e-07 1.1116928e-06 -380.28775 0 Loop time of 0.729256 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.283844087 -380.287747903 -380.287747903 Force two-norm initial, final = 0.911435 1.59015e-09 Force max component initial, final = 0.818294 9.71464e-10 Final line search alpha, max atom move = 1 9.71464e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57802 | 0.57802 | 0.57802 | 0.0 | 79.26 Neigh | 0.064354 | 0.064354 | 0.064354 | 0.0 | 8.82 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 3.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.06233 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109802 -380.43387 -380.43387 -223.81107 156.53194 107.5821 -935.54725 -380.43387 0 109900 -380.43684 -380.43684 -1.7030517 -3.0494687 -3.901615 1.8419288 -380.43684 0 110000 -380.43685 -380.43685 -0.17571373 1.819302 -0.090160599 -2.2562826 -380.43685 0 110100 -380.43685 -380.43685 0.42094575 0.4676773 0.51135044 0.2838095 -380.43685 0 110200 -380.43685 -380.43685 -0.071463725 0.19171425 -0.19059481 -0.21551061 -380.43685 0 110279 -380.43685 -380.43685 0.009508291 0.011661288 0.0078739022 0.0089896832 -380.43685 0 Loop time of 0.512872 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433868626 -380.436848568 -380.436848568 Force two-norm initial, final = 0.85159 1.4688e-05 Force max component initial, final = 0.81714 1.01815e-05 Final line search alpha, max atom move = 1 1.01815e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42307 | 0.42307 | 0.42307 | 0.0 | 82.49 Neigh | 0.027345 | 0.027345 | 0.027345 | 0.0 | 5.33 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 3.11 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.04589 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 110279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110279 -380.55848 -380.55848 -293.33879 -168.7946 110.25752 -821.47927 -380.55848 0 110300 -380.56009 -380.56009 67.370028 109.9593 50.014264 42.136521 -380.56009 0 110400 -380.5604 -380.5604 -2.3297113 -2.3482538 -6.9838313 2.3429512 -380.5604 0 110500 -380.5604 -380.5604 1.2020897 1.512605 2.0333803 0.060283621 -380.5604 0 110600 -380.5604 -380.5604 0.61064504 0.76291904 0.52573465 0.54328142 -380.5604 0 110700 -380.5604 -380.5604 -0.010168006 -0.022314256 0.0071134463 -0.015303207 -380.5604 0 110800 -380.5604 -380.5604 2.7996798e-06 -0.0006981054 0.00012719283 0.00057931161 -380.5604 0 110900 -380.5604 -380.5604 -1.0860529e-06 -3.126426e-06 -2.4825385e-06 2.350806e-06 -380.5604 0 111000 -380.5604 -380.5604 3.9106667e-09 -5.5041267e-09 5.4239066e-09 1.181222e-08 -380.5604 0 111022 -380.5604 -380.5604 3.6264233e-09 1.2674296e-09 6.3278141e-09 3.2840263e-09 -380.5604 0 Loop time of 0.810636 on 1 procs for 743 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 = -380.558475764 -380.560404171 -380.560404171 Force two-norm initial, final = 0.751078 7.17716e-12 Force max component initial, final = 0.717403 5.52418e-12 Final line search alpha, max atom move = 1 5.52418e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66826 | 0.66826 | 0.66826 | 0.0 | 82.44 Neigh | 0.039729 | 0.039729 | 0.039729 | 0.0 | 4.90 Comm | 0.02604 | 0.02604 | 0.02604 | 0.0 | 3.21 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.10 Other | | 0.07561 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 74 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 : 111022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111022 -380.65396 -380.65396 -337.84077 -469.81578 117.31692 -661.02343 -380.65396 0 111100 -380.65512 -380.65512 -1.1575964 2.6147735 -1.0259166 -5.0616461 -380.65512 0 111200 -380.65513 -380.65513 0.21293337 -1.598924 1.4300477 0.80767635 -380.65513 0 111300 -380.65513 -380.65513 -0.10410886 -0.16447265 -0.38719351 0.23933959 -380.65513 0 111400 -380.65513 -380.65513 0.0025598372 -0.068475413 -0.032884034 0.10903896 -380.65513 0 111500 -380.65513 -380.65513 -0.0088115078 -0.011963995 -0.0054075097 -0.0090630187 -380.65513 0 111600 -380.65513 -380.65513 -0.0001053045 -8.1606992e-05 -9.932987e-05 -0.00013497663 -380.65513 0 111700 -380.65513 -380.65513 -4.9293049e-07 -2.4274688e-07 -1.0566217e-06 -1.7942287e-07 -380.65513 0 111800 -380.65513 -380.65513 3.7958212e-08 6.1854044e-08 3.8631521e-08 1.3389071e-08 -380.65513 0 111900 -380.65513 -380.65513 2.2526727e-08 -3.3547543e-08 6.3586643e-08 3.754108e-08 -380.65513 0 111988 -380.65513 -380.65513 2.5574159e-09 4.494912e-09 1.0985817e-09 2.0787539e-09 -380.65513 0 Loop time of 0.920806 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.653960618 -380.655133247 -380.655133247 Force two-norm initial, final = 0.722456 6.81999e-12 Force max component initial, final = 0.577166 3.92458e-12 Final line search alpha, max atom move = 1 3.92458e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77824 | 0.77824 | 0.77824 | 0.0 | 84.52 Neigh | 0.028024 | 0.028024 | 0.028024 | 0.0 | 3.04 Comm | 0.028355 | 0.028355 | 0.028355 | 0.0 | 3.08 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.10 Other | | 0.08507 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 63 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 : 111988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111988 -380.71981 -380.71981 -314.2334 -639.03511 172.28546 -475.95056 -380.71981 0 112000 -380.72025 -380.72025 17.895956 32.531176 -107.87606 129.03275 -380.72025 0 112100 -380.72047 -380.72047 5.1309339 5.5541477 5.2960001 4.542654 -380.72047 0 112200 -380.72047 -380.72047 2.2743062 2.0639454 1.0581962 3.700777 -380.72047 0 112300 -380.72047 -380.72047 0.0023419253 0.13373927 0.23618016 -0.36289366 -380.72047 0 112400 -380.72047 -380.72047 0.036458613 0.033535629 0.031739392 0.044100818 -380.72047 0 112500 -380.72047 -380.72047 -0.00060320431 -0.00090162823 -0.00033466827 -0.00057331643 -380.72047 0 112600 -380.72047 -380.72047 -1.6930057e-08 -3.0050798e-08 -7.8011669e-09 -1.2938206e-08 -380.72047 0 112644 -380.72047 -380.72047 -6.3410401e-09 -2.2168749e-08 2.00221e-08 -1.6876472e-08 -380.72047 0 Loop time of 0.656189 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.719807906 -380.720467064 -380.720467064 Force two-norm initial, final = 0.714702 3.16567e-11 Force max component initial, final = 0.557841 1.93544e-11 Final line search alpha, max atom move = 1 1.93544e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54507 | 0.54507 | 0.54507 | 0.0 | 83.07 Neigh | 0.031354 | 0.031354 | 0.031354 | 0.0 | 4.78 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 3.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.05868 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112644 -380.75734 -380.75734 -233.90561 -675.16884 257.23912 -283.78711 -380.75734 0 112700 -380.75768 -380.75768 14.322905 6.2861081 11.967466 24.715142 -380.75768 0 112800 -380.75769 -380.75769 -0.43080804 0.13018267 0.89266868 -2.3152755 -380.75769 0 112900 -380.7577 -380.7577 2.4260484 2.8847842 2.5497781 1.843583 -380.7577 0 113000 -380.7577 -380.7577 0.24295794 -1.3632928 1.7598119 0.33235471 -380.7577 0 113100 -380.7577 -380.7577 -0.013469371 -0.0085275971 -0.017763112 -0.014117403 -380.7577 0 113200 -380.7577 -380.7577 -6.5008554e-05 0.0010303288 -0.0018181373 0.00059278285 -380.7577 0 113300 -380.7577 -380.7577 8.3597364e-05 9.2436932e-05 5.3673196e-05 0.00010468197 -380.7577 0 113400 -380.7577 -380.7577 -5.3786945e-07 -5.5148997e-07 -3.9385493e-07 -6.6826344e-07 -380.7577 0 113500 -380.7577 -380.7577 1.8485215e-08 1.6245441e-08 1.6608877e-08 2.2601327e-08 -380.7577 0 113600 -380.7577 -380.7577 5.6043532e-09 2.0459101e-08 2.8924025e-09 -6.5384437e-09 -380.7577 0 113700 -380.7577 -380.7577 -5.1725907e-09 -5.8686165e-11 1.6700377e-09 -1.7129124e-08 -380.7577 0 113721 -380.7577 -380.7577 3.795495e-09 7.2990384e-09 1.805244e-09 2.2822024e-09 -380.7577 0 Loop time of 1.04203 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.757341425 -380.757695664 -380.757695664 Force two-norm initial, final = 0.67854 6.95162e-12 Force max component initial, final = 0.589256 6.3718e-12 Final line search alpha, max atom move = 1 6.3718e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88176 | 0.88176 | 0.88176 | 0.0 | 84.62 Neigh | 0.030384 | 0.030384 | 0.030384 | 0.0 | 2.92 Comm | 0.032055 | 0.032055 | 0.032055 | 0.0 | 3.08 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.10 Other | | 0.09655 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 64 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 : 113721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113721 -380.76842 -380.76842 -88.992157 -542.60751 357.91448 -82.283438 -380.76842 0 113800 -380.7686 -380.7686 3.7619311 4.7205388 4.0751508 2.4901036 -380.7686 0 113900 -380.7686 -380.7686 -0.41285999 0.086970431 -2.4410703 1.1155199 -380.7686 0 114000 -380.7686 -380.7686 -1.3018685 0.939422 -1.6142848 -3.2307428 -380.7686 0 114100 -380.7686 -380.7686 -0.50696885 -0.55406152 -0.27755453 -0.68929049 -380.7686 0 114200 -380.7686 -380.7686 0.124008 0.14217939 0.022515875 0.20732873 -380.7686 0 114300 -380.7686 -380.7686 -0.12821543 -0.24226515 -0.11702844 -0.025352693 -380.7686 0 114400 -380.7686 -380.7686 -0.038272318 0.0704374 -0.062111036 -0.12314332 -380.7686 0 114500 -380.7686 -380.7686 -0.00013659397 -0.0041729472 0.00087574274 0.0028874226 -380.7686 0 114600 -380.7686 -380.7686 -8.2023928e-09 -2.8767692e-08 -6.340149e-08 6.7562003e-08 -380.7686 0 114700 -380.7686 -380.7686 -5.1673771e-08 -6.374926e-08 -2.689864e-08 -6.4373414e-08 -380.7686 0 114705 -380.7686 -380.7686 1.4553085e-08 4.0973966e-09 2.0547694e-08 1.9014165e-08 -380.7686 0 Loop time of 0.897373 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768420549 -380.768598948 -380.768598948 Force two-norm initial, final = 0.571961 3.55937e-11 Force max component initial, final = 0.473485 1.79231e-11 Final line search alpha, max atom move = 1 1.79231e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77788 | 0.77788 | 0.77788 | 0.0 | 86.68 Neigh | 0.0076671 | 0.0076671 | 0.0076671 | 0.0 | 0.85 Comm | 0.026894 | 0.026894 | 0.026894 | 0.0 | 3.00 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.08384 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114705 -380.74749 -380.74749 148.30251 87.069912 194.72291 163.1147 -380.74749 0 114800 -380.74755 -380.74755 1.3114221 -2.521253 8.4842477 -2.0287284 -380.74755 0 114900 -380.74755 -380.74755 0.12841402 -0.044384482 1.4218948 -0.99226822 -380.74755 0 115000 -380.74755 -380.74755 -0.090691016 -0.10300531 -0.056736878 -0.11233086 -380.74755 0 115027 -380.74755 -380.74755 -0.010595254 -0.0049885232 -0.013861932 -0.012935308 -380.74755 0 Loop time of 0.313348 on 1 procs for 322 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 = -380.747489235 -380.747550247 -380.747550247 Force two-norm initial, final = 0.235145 1.71469e-05 Force max component initial, final = 0.169907 1.20957e-05 Final line search alpha, max atom move = 1 1.20957e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2661 | 0.2661 | 0.2661 | 0.0 | 84.92 Neigh | 0.0080748 | 0.0080748 | 0.0080748 | 0.0 | 2.58 Comm | 0.0095687 | 0.0095687 | 0.0095687 | 0.0 | 3.05 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.10 Other | | 0.02924 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115027 -380.73182 -380.73182 73.635426 -317.05036 418.01017 119.94646 -380.73182 0 115100 -380.73195 -380.73195 3.6661676 5.1786385 -1.4399233 7.2597875 -380.73195 0 115200 -380.73195 -380.73195 0.98748665 -1.2365541 1.7244873 2.4745267 -380.73195 0 115300 -380.73195 -380.73195 1.0374539 0.34084714 -0.4558125 3.2273271 -380.73195 0 115400 -380.73195 -380.73195 -3.1421355 -2.1062293 -2.7952121 -4.524965 -380.73195 0 115500 -380.73195 -380.73195 0.10050003 0.56061374 0.93618605 -1.1952997 -380.73195 0 115600 -380.73195 -380.73195 0.12067021 0.0044959946 0.00075968515 0.35675496 -380.73195 0 115700 -380.73195 -380.73195 -0.043329218 0.017807089 0.070539696 -0.21833444 -380.73195 0 115800 -380.73195 -380.73195 0.0040799148 0.0096719467 0.024376887 -0.021809089 -380.73195 0 115900 -380.73195 -380.73195 3.817354e-09 -1.1636043e-08 -2.5497384e-08 4.8585489e-08 -380.73195 0 116000 -380.73195 -380.73195 -4.0231458e-08 -1.8482178e-08 -5.6399354e-08 -4.5812843e-08 -380.73195 0 116013 -380.73195 -380.73195 1.4493459e-08 1.0896071e-08 2.2705391e-08 9.8789165e-09 -380.73195 0 Loop time of 0.953562 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.731816734 -380.731954056 -380.731954056 Force two-norm initial, final = 0.469976 2.44669e-11 Force max component initial, final = 0.364775 1.9809e-11 Final line search alpha, max atom move = 1 1.9809e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8262 | 0.8262 | 0.8262 | 0.0 | 86.64 Neigh | 0.0066862 | 0.0066862 | 0.0066862 | 0.0 | 0.70 Comm | 0.028389 | 0.028389 | 0.028389 | 0.0 | 2.98 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.11 Other | | 0.09106 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 116013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116013 -380.69321 -380.69321 228.61093 -81.129653 476.89245 290.06998 -380.69321 0 116100 -380.69346 -380.69346 0.22735741 3.1996581 0.80477399 -3.3223598 -380.69346 0 116200 -380.69346 -380.69346 0.38464159 -2.1567914 0.51888684 2.7918294 -380.69346 0 116300 -380.69346 -380.69346 0.62659859 0.34943353 0.19451799 1.3358442 -380.69346 0 116400 -380.69346 -380.69346 0.0049217005 -0.035399235 0.026226325 0.023938011 -380.69346 0 116500 -380.69346 -380.69346 0.002822645 0.0030339043 0.0025686903 0.0028653402 -380.69346 0 116600 -380.69346 -380.69346 0.00012841637 -5.6618424e-06 0.00031704991 7.3861047e-05 -380.69346 0 116700 -380.69346 -380.69346 8.4785802e-07 1.6960067e-05 -7.9518894e-06 -6.4646039e-06 -380.69346 0 116781 -380.69346 -380.69346 8.9303587e-07 9.3029053e-07 8.8007951e-07 8.6873757e-07 -380.69346 0 Loop time of 0.7531 on 1 procs for 768 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 = -380.693207575 -380.693464371 -380.693464371 Force two-norm initial, final = 0.493923 1.38178e-09 Force max component initial, final = 0.416179 8.12125e-10 Final line search alpha, max atom move = 1 8.12125e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64038 | 0.64038 | 0.64038 | 0.0 | 85.03 Neigh | 0.018605 | 0.018605 | 0.018605 | 0.0 | 2.47 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 3.05 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.11 Other | | 0.07019 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116781 -380.63658 -380.63658 346.78306 83.295561 494.06582 462.98779 -380.63658 0 116800 -380.63714 -380.63714 -113.27515 -111.74319 -144.3537 -83.728563 -380.63714 0 116900 -380.63722 -380.63722 9.4313167 10.711325 10.645146 6.9374788 -380.63722 0 117000 -380.63722 -380.63722 -1.5444257 -0.25511046 -1.0280997 -3.3500668 -380.63722 0 117100 -380.63722 -380.63722 -0.23521929 -0.37093156 -0.3233507 -0.011375606 -380.63722 0 117200 -380.63722 -380.63722 -0.031882822 0.24587439 -0.51557265 0.1740498 -380.63722 0 117300 -380.63722 -380.63722 0.00082143249 -0.00447229 0.0088450374 -0.0019084499 -380.63722 0 117400 -380.63722 -380.63722 -0.00025822968 -0.00021384502 -0.00040468851 -0.00015615551 -380.63722 0 117500 -380.63722 -380.63722 8.1113591e-06 1.9221937e-05 1.8947219e-05 -1.3835078e-05 -380.63722 0 117593 -380.63722 -380.63722 1.3167349e-08 -1.7951461e-08 -4.1134934e-08 9.8588443e-08 -380.63722 0 Loop time of 0.815446 on 1 procs for 812 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636582959 -380.637224863 -380.637224863 Force two-norm initial, final = 0.600369 9.50105e-11 Force max component initial, final = 0.431233 8.60585e-11 Final line search alpha, max atom move = 1 8.60585e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68316 | 0.68316 | 0.68316 | 0.0 | 83.78 Neigh | 0.032095 | 0.032095 | 0.032095 | 0.0 | 3.94 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 3.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.07407 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 64 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 : 117593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117593 -380.57102 -380.57102 363.37658 43.546119 450.7126 595.87102 -380.57102 0 117600 -380.57182 -380.57182 -5.1188733 8.8752241 7.6567603 -31.888604 -380.57182 0 117700 -380.57225 -380.57225 19.068687 17.34624 23.825505 16.034315 -380.57225 0 117800 -380.57225 -380.57225 1.920829 2.1370741 0.51930618 3.1061066 -380.57225 0 117900 -380.57225 -380.57225 0.26032782 0.014678298 -0.50353078 1.2698359 -380.57225 0 118000 -380.57225 -380.57225 -0.025950766 -0.4262965 0.37676758 -0.028323377 -380.57225 0 118100 -380.57225 -380.57225 0.29280586 0.51048751 0.26625109 0.10167898 -380.57225 0 118128 -380.57225 -380.57225 -0.0076138635 -0.0089508739 -0.00082435355 -0.013066363 -380.57225 0 Loop time of 0.558766 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.571019629 -380.572254665 -380.572254665 Force two-norm initial, final = 0.662791 3.93829e-05 Force max component initial, final = 0.520215 1.14077e-05 Final line search alpha, max atom move = 1 1.14077e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46239 | 0.46239 | 0.46239 | 0.0 | 82.75 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 5.18 Comm | 0.017228 | 0.017228 | 0.017228 | 0.0 | 3.08 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.09 Other | | 0.04958 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118128 -380.5048 -380.5048 218.93525 -265.62389 353.2608 569.16885 -380.5048 0 118200 -380.50603 -380.50603 -0.97527501 5.4393067 18.326388 -26.69152 -380.50603 0 118300 -380.50605 -380.50605 0.37750349 0.43066214 0.44431509 0.25753323 -380.50605 0 118400 -380.50605 -380.50605 0.17620322 0.26172751 0.072504204 0.19437796 -380.50605 0 118500 -380.50605 -380.50605 0.021715976 0.021709786 0.02177905 0.021659091 -380.50605 0 118600 -380.50605 -380.50605 2.2350652e-07 -2.2157023e-07 6.8127286e-07 2.1081693e-07 -380.50605 0 118673 -380.50605 -380.50605 -2.7858888e-09 5.4002193e-09 -4.4989511e-09 -9.2589345e-09 -380.50605 0 Loop time of 0.52345 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.504795854 -380.506046626 -380.506046626 Force two-norm initial, final = 0.638557 1.63128e-11 Force max component initial, final = 0.497031 8.08455e-12 Final line search alpha, max atom move = 1 8.08455e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43769 | 0.43769 | 0.43769 | 0.0 | 83.62 Neigh | 0.02429 | 0.02429 | 0.02429 | 0.0 | 4.64 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04503 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 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 : 118673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118673 -380.4429 -380.4429 69.357324 -502.13389 251.31638 458.88948 -380.4429 0 118700 -380.44372 -380.44372 -16.31886 -31.59624 38.599282 -55.959623 -380.44372 0 118800 -380.44379 -380.44379 3.6721346 2.481328 3.9029002 4.6321757 -380.44379 0 118900 -380.44379 -380.44379 -0.92854303 -3.293277 -0.50756727 1.0152152 -380.44379 0 119000 -380.44379 -380.44379 0.38098096 -0.09538761 0.39860343 0.83972707 -380.44379 0 119100 -380.44379 -380.44379 0.01410847 0.014367981 0.041848113 -0.013890683 -380.44379 0 119200 -380.44379 -380.44379 6.5304401e-05 0.00015402157 4.8060039e-05 -6.1684113e-06 -380.44379 0 119300 -380.44379 -380.44379 2.4749967e-07 7.7827417e-07 3.0371967e-07 -3.3949481e-07 -380.44379 0 119400 -380.44379 -380.44379 3.1900328e-09 1.577554e-09 7.4908078e-10 7.2434637e-09 -380.44379 0 119494 -380.44379 -380.44379 2.6355084e-10 1.8617238e-09 -3.656649e-11 -1.0345048e-09 -380.44379 0 Loop time of 0.850605 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.442903739 -380.443790383 -380.443790383 Force two-norm initial, final = 0.63892 2.30193e-12 Force max component initial, final = 0.438566 1.62672e-12 Final line search alpha, max atom move = 1 1.62672e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72397 | 0.72397 | 0.72397 | 0.0 | 85.11 Neigh | 0.023039 | 0.023039 | 0.023039 | 0.0 | 2.71 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 2.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.07733 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119494 -380.39311 -380.39311 20.327634 -445.49519 160.27634 346.20175 -380.39311 0 119500 -380.39345 -380.39345 -34.750106 38.046909 -35.943598 -106.35363 -380.39345 0 119600 -380.39363 -380.39363 0.79629947 0.6777405 0.70225459 1.0089033 -380.39363 0 119700 -380.39363 -380.39363 -1.9638241 -1.9988963 -1.5643484 -2.3282275 -380.39363 0 119800 -380.39363 -380.39363 -0.27249564 -0.039158689 -0.30874537 -0.46958286 -380.39363 0 119900 -380.39363 -380.39363 0.22288572 0.32794088 0.11830499 0.2224113 -380.39363 0 120000 -380.39363 -380.39363 0.00079895789 0.0018944083 0.00084859284 -0.0003461275 -380.39363 0 120100 -380.39363 -380.39363 -2.9919083e-06 9.8164939e-06 5.9106381e-05 -7.7898599e-05 -380.39363 0 120200 -380.39363 -380.39363 4.8244415e-07 3.6465578e-07 4.3010331e-07 6.5257336e-07 -380.39363 0 120267 -380.39363 -380.39363 1.5100467e-08 2.56646e-08 -2.3797973e-09 2.2016599e-08 -380.39363 0 Loop time of 0.860983 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.393110949 -380.393626124 -380.393626124 Force two-norm initial, final = 0.515827 3.34369e-11 Force max component initial, final = 0.389127 2.24245e-11 Final line search alpha, max atom move = 1 2.24245e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72995 | 0.72995 | 0.72995 | 0.0 | 84.78 Neigh | 0.026352 | 0.026352 | 0.026352 | 0.0 | 3.06 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 2.96 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.10 Other | | 0.07815 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120267 -380.36429 -380.36429 6.7930689 -244.98435 63.979774 201.38378 -380.36429 0 120300 -380.36445 -380.36445 -11.765141 -8.6759206 -43.328841 16.70934 -380.36445 0 120400 -380.36446 -380.36446 0.80375154 3.8845352 0.096735871 -1.5700164 -380.36446 0 120500 -380.36446 -380.36446 0.044125952 0.17286481 -0.015318418 -0.025168539 -380.36446 0 120600 -380.36446 -380.36446 0.12664342 0.31766606 -0.040172051 0.10243626 -380.36446 0 120700 -380.36446 -380.36446 0.00047193096 -0.00037786 0.00017828555 0.0016153673 -380.36446 0 120800 -380.36446 -380.36446 2.7277571e-05 7.1281772e-05 6.3512642e-06 4.1996767e-06 -380.36446 0 120900 -380.36446 -380.36446 1.1171131e-08 3.9214818e-09 -2.0444161e-08 5.0036072e-08 -380.36446 0 120936 -380.36446 -380.36446 -6.5888945e-10 -6.7918211e-10 -1.7612208e-09 4.6373455e-10 -380.36446 0 Loop time of 0.690695 on 1 procs for 669 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 = -380.36429262 -380.364461697 -380.364461697 Force two-norm initial, final = 0.28441 3.96325e-12 Force max component initial, final = 0.213996 1.53842e-12 Final line search alpha, max atom move = 1 1.53842e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59631 | 0.59631 | 0.59631 | 0.0 | 86.33 Neigh | 0.010752 | 0.010752 | 0.010752 | 0.0 | 1.56 Comm | 0.019997 | 0.019997 | 0.019997 | 0.0 | 2.90 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.06279 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 19 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 : 120936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120936 -380.36134 -380.36134 -15.208333 -11.645439 -41.347399 7.3678378 -380.36134 0 121000 -380.36137 -380.36137 -2.6495312 -4.085673 -3.4214224 -0.44149831 -380.36137 0 121100 -380.36137 -380.36137 1.284459 2.9070003 -2.7054137 3.6517904 -380.36137 0 121200 -380.36137 -380.36137 0.26790221 1.3429809 0.41167279 -0.95094707 -380.36137 0 121300 -380.36137 -380.36137 -0.014942076 0.70175967 -0.60320029 -0.1433856 -380.36137 0 121400 -380.36137 -380.36137 0.025652623 0.019668116 0.019655835 0.037633919 -380.36137 0 121500 -380.36137 -380.36137 2.4895378e-06 7.951773e-06 -7.7431634e-07 2.9115663e-07 -380.36137 0 121600 -380.36137 -380.36137 4.487346e-07 8.2165604e-06 -3.4945247e-06 -3.3758319e-06 -380.36137 0 121700 -380.36137 -380.36137 9.2677304e-08 6.0620653e-08 1.0177873e-07 1.1563253e-07 -380.36137 0 121722 -380.36137 -380.36137 1.0160839e-08 1.7538344e-08 2.1402846e-08 -8.4586733e-09 -380.36137 0 Loop time of 1.14291 on 1 procs for 786 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 = -380.361339436 -380.3613721 -380.3613721 Force two-norm initial, final = 0.0413582 2.62867e-11 Force max component initial, final = 0.0361182 1.86962e-11 Final line search alpha, max atom move = 1 1.86962e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97524 | 0.97524 | 0.97524 | 0.0 | 85.33 Neigh | 0.0056677 | 0.0056677 | 0.0056677 | 0.0 | 0.50 Comm | 0.030917 | 0.030917 | 0.030917 | 0.0 | 2.71 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.08 Other | | 0.13 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121722 -380.38362 -380.38362 -53.751912 207.44759 -149.54617 -219.15716 -380.38362 0 121800 -380.38387 -380.38387 11.254619 12.042961 6.1924652 15.528431 -380.38387 0 121900 -380.38388 -380.38388 -3.2928791 -2.1896301 -5.0143449 -2.6746623 -380.38388 0 122000 -380.38388 -380.38388 -3.1756204 -3.3222285 -4.043811 -2.1608216 -380.38388 0 122100 -380.38388 -380.38388 -0.094182976 -0.049191812 -0.12866035 -0.10469677 -380.38388 0 122200 -380.38389 -380.38389 -0.0002653014 -0.00048865848 -0.00047684276 0.00016959705 -380.38389 0 122300 -380.38389 -380.38389 -1.0370331e-05 2.0388493e-05 5.2596895e-05 -0.00010409638 -380.38389 0 122339 -380.38389 -380.38389 6.3990001e-07 -8.2447733e-07 -1.0649878e-06 3.8091651e-06 -380.38389 0 Loop time of 1.25912 on 1 procs for 617 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 = -380.38361931 -380.383885 -380.383885 Force two-norm initial, final = 0.29799 1.50613e-08 Force max component initial, final = 0.191438 3.4713e-09 Final line search alpha, max atom move = 1 3.4713e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 82.75 Neigh | 0.087723 | 0.087723 | 0.087723 | 0.0 | 6.97 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 2.66 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.09524 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122339 -380.42589 -380.42589 -112.925 350.41766 -254.2006 -434.99205 -380.42589 0 122400 -380.42663 -380.42663 38.838914 32.571977 33.897762 50.047004 -380.42663 0 122500 -380.42666 -380.42666 -1.8603387 -3.2579059 -2.7461303 0.42302003 -380.42666 0 122600 -380.42667 -380.42667 -1.8450525 -1.6939852 -1.5496514 -2.2915208 -380.42667 0 122700 -380.42667 -380.42667 -0.05094908 -0.024059376 0.0029798813 -0.13176775 -380.42667 0 122800 -380.42667 -380.42667 -0.002784928 -0.0038458055 -0.025944272 0.021435294 -380.42667 0 122900 -380.42667 -380.42667 -8.9737598e-05 0.00015576259 -0.0010795343 0.00065455891 -380.42667 0 123000 -380.42667 -380.42667 -1.5756804e-06 -7.9365327e-06 -1.7994137e-06 5.0089051e-06 -380.42667 0 123100 -380.42667 -380.42667 1.7356283e-06 1.9580739e-06 1.7712168e-06 1.4775943e-06 -380.42667 0 123200 -380.42667 -380.42667 -9.1886245e-09 -2.3293135e-08 2.7457387e-09 -7.0184771e-09 -380.42667 0 123229 -380.42667 -380.42667 2.4513655e-09 1.0092891e-09 4.9163997e-09 1.4284077e-09 -380.42667 0 Loop time of 1.10997 on 1 procs for 890 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 = -380.425891185 -380.426666632 -380.426666632 Force two-norm initial, final = 0.541977 6.56659e-12 Force max component initial, final = 0.379951 4.29434e-12 Final line search alpha, max atom move = 1 4.29434e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9185 | 0.9185 | 0.9185 | 0.0 | 82.75 Neigh | 0.069194 | 0.069194 | 0.069194 | 0.0 | 6.23 Comm | 0.029133 | 0.029133 | 0.029133 | 0.0 | 2.62 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.09213 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 123229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123229 -380.48133 -380.48133 -238.89828 266.75398 -362.57848 -620.87034 -380.48133 0 123300 -380.48268 -380.48268 -3.8990888 -7.9939738 -4.3665851 0.66329237 -380.48268 0 123400 -380.4827 -380.4827 -0.25374624 0.21948585 -0.83581298 -0.14491158 -380.4827 0 123500 -380.4827 -380.4827 -0.56167679 -0.81433063 -0.66583379 -0.20486594 -380.4827 0 123600 -380.4827 -380.4827 -0.088978135 -0.090054277 -0.15451953 -0.0223606 -380.4827 0 123700 -380.4827 -380.4827 -0.0009670517 0.0026336571 -0.0020618364 -0.0034729758 -380.4827 0 123800 -380.4827 -380.4827 -3.5752352e-05 -0.00036254168 0.00011832362 0.00013696101 -380.4827 0 123900 -380.4827 -380.4827 -4.7272411e-06 3.8973939e-05 -1.2142941e-05 -4.1012721e-05 -380.4827 0 124000 -380.4827 -380.4827 -3.7556372e-08 -3.5719693e-08 -3.5465651e-08 -4.1483771e-08 -380.4827 0 124065 -380.4827 -380.4827 4.8785483e-09 2.9219665e-09 -3.5215584e-09 1.5235237e-08 -380.4827 0 Loop time of 0.880933 on 1 procs for 836 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 = -380.48132573 -380.482699291 -380.482699291 Force two-norm initial, final = 0.678956 1.55036e-11 Force max component initial, final = 0.542251 1.33074e-11 Final line search alpha, max atom move = 1 1.33074e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75936 | 0.75936 | 0.75936 | 0.0 | 86.20 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 2.60 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.07312 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124065 -380.5447 -380.5447 -392.94148 15.057921 -474.96248 -718.91988 -380.5447 0 124100 -380.54624 -380.54624 35.054286 9.0847219 38.549004 57.529132 -380.54624 0 124200 -380.54632 -380.54632 5.6233809 6.1252058 3.2888158 7.456121 -380.54632 0 124300 -380.54632 -380.54632 0.41367853 1.0297647 0.81140165 -0.60013075 -380.54632 0 124400 -380.54633 -380.54633 0.28430165 0.32227935 0.1752591 0.3553665 -380.54633 0 124500 -380.54633 -380.54633 0.002705437 -0.0093394888 -0.0021733737 0.019629173 -380.54633 0 124600 -380.54633 -380.54633 -0.00030643267 -0.00033194567 4.1748713e-05 -0.00062910105 -380.54633 0 124700 -380.54633 -380.54633 1.3026956e-05 1.1150654e-05 1.6340968e-05 1.1589246e-05 -380.54633 0 124800 -380.54633 -380.54633 8.0823987e-07 3.9410817e-08 -1.2475214e-07 2.5100609e-06 -380.54633 0 124861 -380.54633 -380.54633 1.3118467e-08 2.501458e-08 3.3122586e-08 -1.8781765e-08 -380.54633 0 Loop time of 0.894427 on 1 procs for 796 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 = -380.544702631 -380.54632519 -380.54632519 Force two-norm initial, final = 0.763417 3.99604e-11 Force max component initial, final = 0.627766 2.89191e-11 Final line search alpha, max atom move = 1 2.89191e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74883 | 0.74883 | 0.74883 | 0.0 | 83.72 Neigh | 0.03854 | 0.03854 | 0.03854 | 0.0 | 4.31 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 2.53 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.04 Modify | 0.016412 | 0.016412 | 0.016412 | 0.0 | 1.83 Other | | 0.06769 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124861 -380.60793 -380.60793 -397.62563 -36.828935 -550.4005 -605.64746 -380.60793 0 124900 -380.60885 -380.60885 -23.868133 -56.336838 2.2517912 -17.519353 -380.60885 0 125000 -380.60891 -380.60891 4.1593879 3.4976078 8.5022821 0.47827369 -380.60891 0 125100 -380.60891 -380.60891 -1.6615128 -1.1368209 -1.6353448 -2.2123727 -380.60891 0 125200 -380.60892 -380.60892 -0.05836631 -0.11219248 0.15476481 -0.21767126 -380.60892 0 125300 -380.60892 -380.60892 -0.0054282421 -0.016915064 0.0089399296 -0.0083095922 -380.60892 0 125400 -380.60892 -380.60892 -0.00064391913 -0.00091825382 -0.0025886722 0.0015751687 -380.60892 0 125500 -380.60892 -380.60892 5.1270743e-05 7.1143605e-05 2.1279851e-05 6.1388772e-05 -380.60892 0 125575 -380.60892 -380.60892 4.849056e-07 1.1316005e-07 8.5000384e-08 1.2565564e-06 -380.60892 0 Loop time of 0.771836 on 1 procs for 714 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 = -380.607926776 -380.608915138 -380.608915138 Force two-norm initial, final = 0.722257 1.77043e-09 Force max component initial, final = 0.528712 1.09685e-09 Final line search alpha, max atom move = 1 1.09685e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64928 | 0.64928 | 0.64928 | 0.0 | 84.12 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 4.11 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 2.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.06729 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 65 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 : 125575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125575 -380.65732 -380.65732 -264.58218 147.43944 -560.997 -380.18899 -380.65732 0 125600 -380.65767 -380.65767 -6.68434 -25.799304 19.223373 -13.477089 -380.65767 0 125700 -380.65771 -380.65771 0.17450651 -0.72420339 0.12610521 1.1216177 -380.65771 0 125800 -380.65771 -380.65771 0.0067147242 -0.0099264901 0.010883903 0.019186759 -380.65771 0 125900 -380.65771 -380.65771 -0.0073379572 -0.003708735 -0.0040171732 -0.014287963 -380.65771 0 126000 -380.65771 -380.65771 3.4571856e-08 2.9585588e-08 7.1669402e-09 6.6963041e-08 -380.65771 0 126100 -380.65771 -380.65771 2.3288256e-10 -6.5838548e-09 8.8632597e-09 -1.5807572e-09 -380.65771 0 126168 -380.65771 -380.65771 -3.5552296e-10 -6.9311427e-10 -9.6363822e-10 5.9018361e-10 -380.65771 0 Loop time of 0.677962 on 1 procs for 593 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 = -380.657317669 -380.657711159 -380.657711159 Force two-norm initial, final = 0.607737 1.83907e-12 Force max component initial, final = 0.489609 8.41133e-13 Final line search alpha, max atom move = 1 8.41133e-13 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56549 | 0.56549 | 0.56549 | 0.0 | 83.41 Neigh | 0.017738 | 0.017738 | 0.017738 | 0.0 | 2.62 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 2.62 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.08 Other | | 0.07627 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 36 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 : 126168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126168 -380.68291 -380.68291 -101.90041 379.95077 -522.30175 -163.35026 -380.68291 0 126200 -380.68311 -380.68311 4.1996847 3.4189699 5.0130408 4.1670433 -380.68311 0 126300 -380.68312 -380.68312 1.5432986 1.0260259 2.7775766 0.82629353 -380.68312 0 126400 -380.68312 -380.68312 0.30925094 0.33221172 0.17210519 0.4234359 -380.68312 0 126500 -380.68312 -380.68312 0.0088232794 -0.024535065 0.072128806 -0.021123903 -380.68312 0 126514 -380.68312 -380.68312 0.01222036 0.065740404 0.048167952 -0.077247275 -380.68312 0 Loop time of 0.365518 on 1 procs for 346 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 = -380.682914802 -380.683120513 -380.683120513 Force two-norm initial, final = 0.581815 0.000102807 Force max component initial, final = 0.455763 6.74053e-05 Final line search alpha, max atom move = 1 6.74053e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31388 | 0.31388 | 0.31388 | 0.0 | 85.87 Neigh | 0.0081224 | 0.0081224 | 0.0081224 | 0.0 | 2.22 Comm | 0.010502 | 0.010502 | 0.010502 | 0.0 | 2.87 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.10 Other | | 0.03258 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126514 -380.6804 -380.6804 61.888826 584.9742 -450.24927 50.941543 -380.6804 0 126600 -380.68061 -380.68061 -7.2709963 -7.3803403 -8.4284743 -6.0041742 -380.68061 0 126700 -380.68061 -380.68061 -0.21781557 -0.12265874 -0.26616989 -0.26461807 -380.68061 0 126800 -380.68061 -380.68061 -0.034275076 -0.06019606 -0.018415659 -0.024213509 -380.68061 0 126900 -380.68061 -380.68061 2.5534835e-06 5.2275927e-05 -5.3477481e-05 8.8620049e-06 -380.68061 0 127000 -380.68061 -380.68061 -4.0958797e-08 3.1219638e-08 1.256981e-07 -2.7979413e-07 -380.68061 0 127080 -380.68061 -380.68061 8.167433e-09 2.3133925e-09 7.7297631e-09 1.4459143e-08 -380.68061 0 Loop time of 0.632099 on 1 procs for 566 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 = -380.680403548 -380.680614669 -380.680614669 Force two-norm initial, final = 0.645812 1.51922e-11 Force max component initial, final = 0.51042 1.26168e-11 Final line search alpha, max atom move = 1 1.26168e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56092 | 0.56092 | 0.56092 | 0.0 | 88.74 Neigh | 0.0050874 | 0.0050874 | 0.0050874 | 0.0 | 0.80 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 2.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.04964 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127080 -380.64846 -380.64846 195.02188 693.34542 -365.07767 256.79787 -380.64846 0 127100 -380.64877 -380.64877 -20.386825 -8.406985 -29.859643 -22.893847 -380.64877 0 127200 -380.6488 -380.6488 1.5234513 1.8768238 -3.1280006 5.8215308 -380.6488 0 127300 -380.64881 -380.64881 -0.19171805 -0.047395733 -0.10001885 -0.42773958 -380.64881 0 127400 -380.64881 -380.64881 -0.053228562 0.0034855441 -0.049901345 -0.11326988 -380.64881 0 127439 -380.64881 -380.64881 0.0006797506 0.0037961362 -0.00097560513 -0.00078127933 -380.64881 0 Loop time of 0.518798 on 1 procs for 359 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 = -380.648461176 -380.648805408 -380.648805408 Force two-norm initial, final = 0.720446 8.24481e-06 Force max component initial, final = 0.605004 3.31141e-06 Final line search alpha, max atom move = 1 3.31141e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45169 | 0.45169 | 0.45169 | 0.0 | 87.07 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 4.58 Comm | 0.01146 | 0.01146 | 0.01146 | 0.0 | 2.21 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.07 Other | | 0.03145 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127439 -380.58726 -380.58726 264.181 655.55566 -286.74183 423.72918 -380.58726 0 127500 -380.58781 -380.58781 -23.479 -22.684762 -26.535663 -21.216574 -380.58781 0 127600 -380.58784 -380.58784 5.2857229 0.7166151 1.9016441 13.23891 -380.58784 0 127700 -380.58784 -380.58784 0.068187461 0.20523123 2.2024518 -2.2031206 -380.58784 0 127800 -380.58784 -380.58784 -0.15264056 -0.063628372 -0.16868359 -0.22560973 -380.58784 0 127900 -380.58784 -380.58784 0.00071949685 0.0026084562 -0.002107354 0.0016573884 -380.58784 0 127982 -380.58784 -380.58784 7.4003645e-06 -0.00014467454 -1.5175031e-06 0.00016839313 -380.58784 0 Loop time of 0.729154 on 1 procs for 543 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 = -380.587261475 -380.587838353 -380.587838353 Force two-norm initial, final = 0.728368 2.07092e-07 Force max component initial, final = 0.572101 1.46962e-07 Final line search alpha, max atom move = 1 1.46962e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56265 | 0.56265 | 0.56265 | 0.0 | 77.16 Neigh | 0.089198 | 0.089198 | 0.089198 | 0.0 | 12.23 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 3.58 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.05056 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 172 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 : 127982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127982 -380.49805 -380.49805 263.75673 486.37192 -234.73244 539.63071 -380.49805 0 128000 -380.49881 -380.49881 -6.6466408 -9.8495894 -17.332244 7.241911 -380.49881 0 128100 -380.49895 -380.49895 -2.4124389 -0.76944102 -3.4152814 -3.0525943 -380.49895 0 128200 -380.49895 -380.49895 -1.1667978 -0.37601218 -2.0511326 -1.0732487 -380.49895 0 128300 -380.49895 -380.49895 -0.64990251 -0.65075731 -1.0132705 -0.28567969 -380.49895 0 128400 -380.49895 -380.49895 0.035703445 0.0043985608 0.049056792 0.053654984 -380.49895 0 128500 -380.49895 -380.49895 6.5134783e-05 -3.3946414e-05 -0.0002245363 0.00045388706 -380.49895 0 128600 -380.49895 -380.49895 -1.3507367e-07 -4.8675602e-07 -3.4379961e-08 1.1591497e-07 -380.49895 0 128700 -380.49895 -380.49895 -1.4053776e-09 -2.9109147e-09 -8.7857083e-09 7.4804901e-09 -380.49895 0 128800 -380.49895 -380.49895 -6.1640546e-09 -1.5931251e-08 8.0008534e-09 -1.0561767e-08 -380.49895 0 128803 -380.49895 -380.49895 2.5290186e-09 2.3223958e-09 -4.3846327e-10 5.7031233e-09 -380.49895 0 Loop time of 0.862876 on 1 procs for 821 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 = -380.498051824 -380.498947524 -380.498947524 Force two-norm initial, final = 0.672109 6.99099e-12 Force max component initial, final = 0.471017 4.97785e-12 Final line search alpha, max atom move = 1 4.97785e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73087 | 0.73087 | 0.73087 | 0.0 | 84.70 Neigh | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.05 Comm | 0.026994 | 0.026994 | 0.026994 | 0.0 | 3.13 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.07774 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 128803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128803 -380.38283 -380.38283 192.98205 204.4346 -223.58645 598.09799 -380.38283 0 128900 -380.38401 -380.38401 4.2857975 -12.605782 0.095383254 25.367791 -380.38401 0 129000 -380.38404 -380.38404 -1.2985119 6.6835511 -3.0756034 -7.5034834 -380.38404 0 129100 -380.38404 -380.38404 -0.077810441 -0.2820983 0.084624684 -0.035957703 -380.38404 0 129200 -380.38404 -380.38404 -0.49520516 -0.68977546 -0.26290878 -0.53293123 -380.38404 0 129300 -380.38404 -380.38404 -0.0002202157 0.00097384658 -0.0024899826 0.00085548892 -380.38404 0 129400 -380.38404 -380.38404 -9.3009958e-06 2.6495948e-05 -2.2862287e-05 -3.1536649e-05 -380.38404 0 129500 -380.38404 -380.38404 -4.6814546e-08 -2.3565438e-07 -1.2515368e-08 1.0772611e-07 -380.38404 0 129600 -380.38404 -380.38404 -3.7492141e-08 -5.3733476e-08 -3.6666772e-08 -2.2076176e-08 -380.38404 0 129698 -380.38404 -380.38404 -3.6117685e-09 -3.9262712e-09 -4.8149349e-09 -2.0940996e-09 -380.38404 0 Loop time of 1.01125 on 1 procs for 895 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 = -380.382826407 -380.384044418 -380.384044418 Force two-norm initial, final = 0.595063 5.93635e-12 Force max component initial, final = 0.52215 4.20504e-12 Final line search alpha, max atom move = 1 4.20504e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83904 | 0.83904 | 0.83904 | 0.0 | 82.97 Neigh | 0.065751 | 0.065751 | 0.065751 | 0.0 | 6.50 Comm | 0.028671 | 0.028671 | 0.028671 | 0.0 | 2.84 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.08 Other | | 0.07678 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 138 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 : 129698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129698 -380.24468 -380.24468 117.18384 -82.024056 -200.10476 633.68035 -380.24468 0 129700 -380.24481 -380.24481 23.696098 58.310737 60.639645 -47.862087 -380.24481 0 129800 -380.24639 -380.24639 -0.071311672 -0.6410283 -0.97640903 1.4035023 -380.24639 0 129900 -380.2464 -380.2464 -0.46718483 0.44891103 0.36819054 -2.2186561 -380.2464 0 130000 -380.2464 -380.2464 -0.048243562 -0.6473907 -0.068145485 0.5708055 -380.2464 0 130100 -380.2464 -380.2464 -0.24282367 -0.013042213 -0.13107117 -0.58435763 -380.2464 0 130158 -380.2464 -380.2464 0.00027608372 -0.012960722 0.013371412 0.00041756128 -380.2464 0 Loop time of 0.56183 on 1 procs for 460 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 = -380.244682885 -380.246397364 -380.246397364 Force two-norm initial, final = 0.598829 1.80061e-05 Force max component initial, final = 0.553301 1.16782e-05 Final line search alpha, max atom move = 1 1.16782e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45364 | 0.45364 | 0.45364 | 0.0 | 80.74 Neigh | 0.04174 | 0.04174 | 0.04174 | 0.0 | 7.43 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 4.35 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.08 Other | | 0.04143 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 89 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 : 130158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130158 -380.0894 -380.0894 58.809668 -321.00741 -168.55366 665.99007 -380.0894 0 130200 -380.09185 -380.09185 -21.961592 -13.862627 -26.273846 -25.748304 -380.09185 0 130300 -380.09198 -380.09198 -0.43502364 1.2469005 -1.2990616 -1.2529098 -380.09198 0 130400 -380.09198 -380.09198 -0.15175115 -0.34127881 -0.23874141 0.12476677 -380.09198 0 130500 -380.09198 -380.09198 0.14131343 0.10593264 0.06763789 0.25036977 -380.09198 0 130600 -380.09198 -380.09198 -0.001598761 -0.0015154863 -0.0010234372 -0.0022573594 -380.09198 0 130700 -380.09198 -380.09198 -0.0002754822 -0.00017278575 -0.00028461493 -0.00036904591 -380.09198 0 130800 -380.09198 -380.09198 -4.08629e-06 -8.6319905e-06 -8.582986e-06 4.9561065e-06 -380.09198 0 130900 -380.09198 -380.09198 1.1458173e-08 -6.9817621e-09 8.1019516e-08 -3.9663236e-08 -380.09198 0 130963 -380.09198 -380.09198 -1.086094e-08 -2.8492444e-09 -1.4199645e-08 -1.5533931e-08 -380.09198 0 Loop time of 0.86622 on 1 procs for 805 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 = -380.089395244 -380.091978931 -380.091978931 Force two-norm initial, final = 0.68102 1.8607e-11 Force max component initial, final = 0.581592 1.35614e-11 Final line search alpha, max atom move = 1 1.35614e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74706 | 0.74706 | 0.74706 | 0.0 | 86.24 Neigh | 0.021299 | 0.021299 | 0.021299 | 0.0 | 2.46 Comm | 0.02394 | 0.02394 | 0.02394 | 0.0 | 2.76 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.09 Other | | 0.07296 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130963 -379.92473 -379.92473 33.325041 -448.16856 -132.27887 680.42256 -379.92473 0 131000 -379.92808 -379.92808 -84.68237 17.470709 -135.50294 -136.01488 -379.92808 0 131100 -379.92833 -379.92833 9.6160634 23.246441 15.145073 -9.5433233 -379.92833 0 131200 -379.92833 -379.92833 -0.14275277 0.0091552485 0.65235745 -1.089771 -379.92833 0 131300 -379.92833 -379.92833 -0.53832137 -1.001213 -0.65793662 0.044185487 -379.92833 0 131400 -379.92833 -379.92833 -0.135032 0.64859341 0.09679408 -1.1504835 -379.92833 0 131500 -379.92833 -379.92833 -0.003395443 -0.0027351452 -0.0037724755 -0.0036787084 -379.92833 0 131600 -379.92833 -379.92833 -1.072434e-05 -0.00029821341 0.00016078151 0.00010525887 -379.92833 0 131700 -379.92833 -379.92833 -6.9182046e-08 -3.5045157e-06 1.2289549e-06 2.0680147e-06 -379.92833 0 131800 -379.92833 -379.92833 7.557487e-09 -3.1348557e-09 1.6023565e-08 9.7837512e-09 -379.92833 0 131815 -379.92833 -379.92833 -3.7031593e-09 -7.1626418e-09 8.1413337e-09 -1.208817e-08 -379.92833 0 Loop time of 1.04529 on 1 procs for 852 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 = -379.924733027 -379.928334336 -379.928334336 Force two-norm initial, final = 0.744748 1.46915e-11 Force max component initial, final = 0.594282 1.05546e-11 Final line search alpha, max atom move = 1 1.05546e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89143 | 0.89143 | 0.89143 | 0.0 | 85.28 Neigh | 0.048943 | 0.048943 | 0.048943 | 0.0 | 4.68 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 2.43 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.07 Other | | 0.07859 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 108 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 : 131815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131815 -379.75993 -379.75993 55.07686 -415.60313 -86.927772 667.76148 -379.75993 0 131900 -379.76423 -379.76423 13.642634 14.409296 10.349171 16.169434 -379.76423 0 132000 -379.76427 -379.76427 0.14705426 1.9689603 0.74218015 -2.2699777 -379.76427 0 132100 -379.76427 -379.76427 -0.13835276 0.64805001 -1.290248 0.22713966 -379.76427 0 132200 -379.76427 -379.76427 1.366905 1.9172109 1.8147645 0.36873973 -379.76427 0 132300 -379.76427 -379.76427 0.0051743086 0.0031362617 0.0071532476 0.0052334165 -379.76427 0 132400 -379.76427 -379.76427 0.00013685353 7.9917046e-05 0.00018673313 0.00014391041 -379.76427 0 132500 -379.76427 -379.76427 1.8470353e-05 1.0341133e-05 2.5374027e-05 1.9695899e-05 -379.76427 0 132600 -379.76427 -379.76427 -5.0973665e-08 -5.9144098e-08 -5.2524501e-08 -4.1252394e-08 -379.76427 0 132685 -379.76427 -379.76427 -1.2558431e-09 -1.2939403e-09 -3.2852418e-09 8.1165266e-10 -379.76427 0 Loop time of 1.77436 on 1 procs for 870 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 = -379.759929794 -379.764269613 -379.764269613 Force two-norm initial, final = 0.72078 7.92695e-12 Force max component initial, final = 0.583335 2.87035e-12 Final line search alpha, max atom move = 1 2.87035e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 78.37 Neigh | 0.14309 | 0.14309 | 0.14309 | 0.0 | 8.06 Comm | 0.061463 | 0.061463 | 0.061463 | 0.0 | 3.46 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1781 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 132685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132685 -379.60394 -379.60394 95.274356 -313.50841 -44.236716 643.5682 -379.60394 0 132700 -379.60766 -379.60766 39.429584 37.279654 10.972958 70.036141 -379.60766 0 132800 -379.60862 -379.60862 -8.3750938 -12.854503 -5.2184779 -7.0523009 -379.60862 0 132900 -379.60863 -379.60863 -1.3249971 6.8670366 2.567358 -13.409386 -379.60863 0 133000 -379.60863 -379.60863 1.0491097 1.8053517 0.45972087 0.88225642 -379.60863 0 133100 -379.60863 -379.60863 -0.083906875 -0.035850114 -0.14052679 -0.075343723 -379.60863 0 133200 -379.60863 -379.60863 -0.050707885 -0.019996849 -0.057445997 -0.074680809 -379.60863 0 133300 -379.60863 -379.60863 -0.0024763951 -0.001906314 0.00029646621 -0.0058193375 -379.60863 0 133400 -379.60863 -379.60863 6.1968711e-07 1.1724171e-05 -0.00027831795 0.00026845284 -379.60863 0 133468 -379.60863 -379.60863 2.5611178e-07 3.6900916e-07 1.1453701e-07 2.8478916e-07 -379.60863 0 Loop time of 0.85663 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.603939072 -379.608629133 -379.608629133 Force two-norm initial, final = 0.660397 4.29127e-10 Force max component initial, final = 0.562351 3.22646e-10 Final line search alpha, max atom move = 1 3.22646e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70871 | 0.70871 | 0.70871 | 0.0 | 82.73 Neigh | 0.047359 | 0.047359 | 0.047359 | 0.0 | 5.53 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 3.04 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.07348 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133468 -379.46463 -379.46463 136.21378 -205.76867 -14.517046 628.92704 -379.46463 0 133500 -379.46879 -379.46879 71.881863 62.856388 84.54587 68.243331 -379.46879 0 133600 -379.46933 -379.46933 9.1395013 1.88759 11.472279 14.058635 -379.46933 0 133700 -379.46935 -379.46935 2.4317582 1.1197461 6.6985865 -0.52305789 -379.46935 0 133800 -379.46935 -379.46935 2.2168633 4.1700136 1.009289 1.4712873 -379.46935 0 133900 -379.46935 -379.46935 -0.04808788 -0.024288766 0.023563296 -0.14353817 -379.46935 0 134000 -379.46935 -379.46935 -0.013570803 -0.012660161 0.011899963 -0.03995221 -379.46935 0 134100 -379.46935 -379.46935 -0.0035245133 -0.00040287783 -0.0060706095 -0.0041000525 -379.46935 0 134200 -379.46935 -379.46935 -0.0002618067 -0.00022910797 -0.0002330931 -0.00032321904 -379.46935 0 134300 -379.46935 -379.46935 2.8112426e-09 4.9515919e-09 1.3291856e-09 2.1529503e-09 -379.46935 0 134400 -379.46935 -379.46935 2.9201555e-10 -1.6613834e-09 -4.2858952e-09 6.8233252e-09 -379.46935 0 134413 -379.46935 -379.46935 2.1241284e-09 6.172145e-10 2.1703095e-09 3.5848611e-09 -379.46935 0 Loop time of 1.14993 on 1 procs for 945 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 = -379.464627594 -379.469352522 -379.469352522 Force two-norm initial, final = 0.611944 4.28746e-12 Force max component initial, final = 0.549752 3.13329e-12 Final line search alpha, max atom move = 1 3.13329e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9227 | 0.9227 | 0.9227 | 0.0 | 80.24 Neigh | 0.089689 | 0.089689 | 0.089689 | 0.0 | 7.80 Comm | 0.032818 | 0.032818 | 0.032818 | 0.0 | 2.85 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Other | | 0.1036 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134413 -379.34851 -379.34851 160.59814 -137.06272 -9.4090975 628.26624 -379.34851 0 134500 -379.35287 -379.35287 0.21831647 -18.864962 -1.9772638 21.497176 -379.35287 0 134600 -379.35295 -379.35295 -2.223739 -5.2504188 -5.5801356 4.1593373 -379.35295 0 134700 -379.35297 -379.35297 0.11353471 -0.52631226 0.34205007 0.52486632 -379.35297 0 134800 -379.35297 -379.35297 -0.029438333 -0.022197148 0.007657513 -0.073775363 -379.35297 0 134900 -379.35297 -379.35297 -0.032786715 -0.032691329 -0.045092015 -0.020576801 -379.35297 0 135000 -379.35297 -379.35297 -0.0034479664 0.00037893629 -0.017377159 0.0066543234 -379.35297 0 135100 -379.35297 -379.35297 -0.034525784 -0.047175826 -0.025601063 -0.030800463 -379.35297 0 135200 -379.35297 -379.35297 -0.000246514 -0.00031679835 -0.00018933108 -0.00023341257 -379.35297 0 135290 -379.35297 -379.35297 1.9850324e-08 5.4920452e-08 2.4178452e-07 -2.37154e-07 -379.35297 0 Loop time of 1.17519 on 1 procs for 877 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 = -379.348511252 -379.35296918 -379.35296918 Force two-norm initial, final = 0.58989 3.07847e-10 Force max component initial, final = 0.549416 2.11529e-10 Final line search alpha, max atom move = 1 2.11529e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95416 | 0.95416 | 0.95416 | 0.0 | 81.19 Neigh | 0.091753 | 0.091753 | 0.091753 | 0.0 | 7.81 Comm | 0.041398 | 0.041398 | 0.041398 | 0.0 | 3.52 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.08 Other | | 0.08677 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 183 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135290 -379.25961 -379.25961 136.40447 -166.56373 -33.336212 609.11335 -379.25961 0 135300 -379.26192 -379.26192 197.96277 -106.50799 464.25832 236.13798 -379.26192 0 135400 -379.26314 -379.26314 -8.417293 -15.096064 -13.11491 2.9590951 -379.26314 0 135500 -379.26316 -379.26316 -0.53710918 4.5594547 2.7618391 -8.9326213 -379.26316 0 135600 -379.26316 -379.26316 -0.037888386 -0.35243715 -1.237075 1.475847 -379.26316 0 135700 -379.26316 -379.26316 -0.0014644044 0.00069779027 -0.0054406239 0.00034962037 -379.26316 0 135800 -379.26316 -379.26316 2.4828233e-05 -2.5410116e-05 7.0611448e-05 2.9283366e-05 -379.26316 0 135900 -379.26316 -379.26316 3.3806171e-06 4.8935262e-06 3.809096e-06 1.4392291e-06 -379.26316 0 135966 -379.26316 -379.26316 -2.8204071e-07 -4.2634818e-07 -2.9430382e-07 -1.2547013e-07 -379.26316 0 Loop time of 1.06655 on 1 procs for 676 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.259610535 -379.263161233 -379.263161233 Force two-norm initial, final = 0.571274 6.03958e-10 Force max component initial, final = 0.532934 3.73254e-10 Final line search alpha, max atom move = 1 3.73254e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84129 | 0.84129 | 0.84129 | 0.0 | 78.88 Neigh | 0.11381 | 0.11381 | 0.11381 | 0.0 | 10.67 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 3.48 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.07361 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135966 -379.19613 -379.19613 8.7947291 -382.63567 -85.528081 494.54793 -379.19613 0 136000 -379.19776 -379.19776 -120.70228 -193.49537 -85.45927 -83.152198 -379.19776 0 136100 -379.19792 -379.19792 -8.7267142 -4.8267695 -3.341335 -18.012038 -379.19792 0 136200 -379.19793 -379.19793 0.48072097 -0.26854642 0.13197664 1.5787327 -379.19793 0 136300 -379.19793 -379.19793 0.84939741 1.3487315 1.5814378 -0.38197705 -379.19793 0 136400 -379.19793 -379.19793 0.0034744372 0.040494841 0.0067978394 -0.036869369 -379.19793 0 136500 -379.19793 -379.19793 0.0011020349 0.0003150194 -0.00015092811 0.0031420134 -379.19793 0 136600 -379.19793 -379.19793 -0.0027503818 -0.0024128231 -0.0024861508 -0.0033521716 -379.19793 0 136700 -379.19793 -379.19793 -3.112504e-06 9.9818762e-06 -1.5618356e-05 -3.7010322e-06 -379.19793 0 136800 -379.19793 -379.19793 -2.1192819e-07 -1.4010407e-07 -2.9651574e-07 -1.9916474e-07 -379.19793 0 136900 -379.19793 -379.19793 -4.0938824e-09 -8.3921206e-09 -2.1371174e-09 -1.7524091e-09 -379.19793 0 136912 -379.19793 -379.19793 -9.1964451e-09 -1.5514268e-08 -9.9058737e-09 -2.1691938e-09 -379.19793 0 Loop time of 1.07537 on 1 procs for 946 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 = -379.196132023 -379.197928523 -379.197928523 Force two-norm initial, final = 0.55948 1.752e-11 Force max component initial, final = 0.4329 1.35872e-11 Final line search alpha, max atom move = 1 1.35872e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88429 | 0.88429 | 0.88429 | 0.0 | 82.23 Neigh | 0.04737 | 0.04737 | 0.04737 | 0.0 | 4.41 Comm | 0.027258 | 0.027258 | 0.027258 | 0.0 | 2.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.08 Other | | 0.1154 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136912 -379.15221 -379.15221 -88.882012 -497.63839 -111.04366 342.03602 -379.15221 0 137000 -379.15286 -379.15286 6.040104 17.714978 3.796096 -3.3907624 -379.15286 0 137100 -379.15287 -379.15287 -1.5448782 -1.2184564 -0.072465035 -3.3437131 -379.15287 0 137200 -379.15287 -379.15287 -0.054318517 -0.0070003805 0.17641505 -0.33237022 -379.15287 0 137300 -379.15287 -379.15287 0.00013635951 0.011695764 -0.011421022 0.00013433647 -379.15287 0 137400 -379.15287 -379.15287 8.7692893e-07 -1.7098625e-05 2.3332612e-05 -3.6031997e-06 -379.15287 0 137500 -379.15287 -379.15287 2.5944582e-09 3.2500794e-09 1.0450807e-08 -5.9175119e-09 -379.15287 0 137508 -379.15287 -379.15287 2.5975963e-08 2.7224321e-08 2.9186373e-08 2.1517194e-08 -379.15287 0 Loop time of 0.618704 on 1 procs for 596 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 = -379.152206879 -379.152872466 -379.152872466 Force two-norm initial, final = 0.539352 3.97661e-11 Force max component initial, final = 0.435717 2.55561e-11 Final line search alpha, max atom move = 1 2.55561e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52111 | 0.52111 | 0.52111 | 0.0 | 84.23 Neigh | 0.025279 | 0.025279 | 0.025279 | 0.0 | 4.09 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 3.00 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05305 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 137508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137508 -379.1278 -379.1278 -66.71862 -323.93089 -83.260298 207.03533 -379.1278 0 137600 -379.128 -379.128 -5.4763879 -9.6750975 -10.037874 3.2838078 -379.128 0 137700 -379.12801 -379.12801 -5.9642568 -4.9674019 -9.0478026 -3.877566 -379.12801 0 137800 -379.12802 -379.12802 -3.0611199 -1.300242 -2.8850718 -4.9980458 -379.12802 0 137900 -379.12802 -379.12802 0.099089073 0.21321131 -0.14281895 0.22687487 -379.12802 0 138000 -379.12802 -379.12802 -0.0091162974 -0.011931693 0.010525226 -0.025942425 -379.12802 0 138100 -379.12802 -379.12802 0.00075419882 0.00076368412 -0.00013029209 0.0016292044 -379.12802 0 138200 -379.12802 -379.12802 -7.5610028e-05 -0.00010309846 2.5582593e-06 -0.00012628989 -379.12802 0 138300 -379.12802 -379.12802 -3.5523362e-07 -1.305719e-06 -6.5170043e-07 8.9171855e-07 -379.12802 0 138386 -379.12802 -379.12802 1.3336427e-08 1.3988252e-08 2.0115324e-08 5.9057067e-09 -379.12802 0 Loop time of 1.10448 on 1 procs for 878 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 = -379.127797562 -379.128020662 -379.128020662 Force two-norm initial, final = 0.345194 2.30056e-11 Force max component initial, final = 0.283646 1.76141e-11 Final line search alpha, max atom move = 1 1.76141e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96622 | 0.96622 | 0.96622 | 0.0 | 87.48 Neigh | 0.033699 | 0.033699 | 0.033699 | 0.0 | 3.05 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 2.39 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.07718 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138386 -379.12493 -379.12493 1.6112639 -21.79433 -24.767939 51.396061 -379.12493 0 138400 -379.12495 -379.12495 -14.727126 -6.0258455 -23.453767 -14.701766 -379.12495 0 138500 -379.12497 -379.12497 0.35894655 -9.7895727 1.9627375 8.9036749 -379.12497 0 138600 -379.12497 -379.12497 -4.5381858 -1.8130206 -9.302069 -2.4994679 -379.12497 0 138700 -379.12497 -379.12497 -2.1613315 -2.5195033 -1.8992282 -2.065263 -379.12497 0 138800 -379.12497 -379.12497 0.082858163 0.15174808 0.04602337 0.050803041 -379.12497 0 138900 -379.12497 -379.12497 -1.3532753e-05 0.00079403375 -0.00029651975 -0.00053811225 -379.12497 0 139000 -379.12497 -379.12497 -9.9744604e-05 -0.00021543572 -9.5220489e-05 1.1422397e-05 -379.12497 0 139100 -379.12497 -379.12497 2.8563071e-07 -8.7721466e-07 3.9117956e-06 -2.1776888e-06 -379.12497 0 139200 -379.12497 -379.12497 3.0863171e-07 1.958353e-07 6.7028466e-07 5.9775169e-08 -379.12497 0 139228 -379.12497 -379.12497 3.0422901e-09 -1.6327344e-08 -1.1823582e-08 3.7277796e-08 -379.12497 0 Loop time of 0.875407 on 1 procs for 842 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 = -379.124929146 -379.124973327 -379.124973327 Force two-norm initial, final = 0.05454 4.19233e-11 Force max component initial, final = 0.0450056 3.26419e-11 Final line search alpha, max atom move = 1 3.26419e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74882 | 0.74882 | 0.74882 | 0.0 | 85.54 Neigh | 0.028611 | 0.028611 | 0.028611 | 0.0 | 3.27 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07242 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 64 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 : 139228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139228 -379.14394 -379.14394 63.331141 286.11558 39.199883 -135.32204 -379.14394 0 139300 -379.14406 -379.14406 2.1965355 21.686897 -6.3729939 -8.7242968 -379.14406 0 139400 -379.14407 -379.14407 -1.1134023 -0.8693244 -1.9377572 -0.53312533 -379.14407 0 139500 -379.14407 -379.14407 -0.03907077 0.35335082 0.083919495 -0.55448263 -379.14407 0 139600 -379.14407 -379.14407 -0.94336009 0.15415024 -2.9979306 0.013700096 -379.14407 0 139700 -379.14407 -379.14407 -0.0025061341 -0.0014635144 -0.0038699627 -0.0021849252 -379.14407 0 139800 -379.14407 -379.14407 5.6475155e-07 5.6000879e-08 6.1578508e-06 -4.519597e-06 -379.14407 0 139900 -379.14407 -379.14407 -1.0053878e-07 1.4767676e-08 -6.4658258e-08 -2.5172575e-07 -379.14407 0 139973 -379.14407 -379.14407 -2.1903491e-08 -5.4615725e-08 -3.9562441e-09 -7.1385045e-09 -379.14407 0 Loop time of 0.846994 on 1 procs for 745 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 = -379.143936843 -379.144070857 -379.144070857 Force two-norm initial, final = 0.279838 4.9313e-11 Force max component initial, final = 0.250545 4.78181e-11 Final line search alpha, max atom move = 1 4.78181e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72683 | 0.72683 | 0.72683 | 0.0 | 85.81 Neigh | 0.029451 | 0.029451 | 0.029451 | 0.0 | 3.48 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 2.70 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.08 Other | | 0.06698 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139973 -379.1837 -379.1837 73.012992 484.30513 82.467354 -347.73351 -379.1837 0 140000 -379.18415 -379.18415 -16.289063 -2.6416982 -60.487901 14.262409 -379.18415 0 140100 -379.18432 -379.18432 0.50121464 3.5776374 0.51379533 -2.5877888 -379.18432 0 140200 -379.18432 -379.18432 0.59075155 0.86259 2.7319373 -1.8222726 -379.18432 0 140300 -379.18432 -379.18432 -3.580879 -5.0488512 -2.9556308 -2.7381549 -379.18432 0 140400 -379.18432 -379.18432 -0.0020310998 -0.031150043 -0.015809666 0.04086641 -379.18432 0 140500 -379.18432 -379.18432 0.00096718325 0.0060013072 -0.0020538366 -0.0010459208 -379.18432 0 140600 -379.18432 -379.18432 2.484914e-06 -5.7619171e-05 -1.9935804e-05 8.5009717e-05 -379.18432 0 140700 -379.18432 -379.18432 1.1876484e-07 -3.2173132e-07 4.1187066e-07 2.6615517e-07 -379.18432 0 140800 -379.18432 -379.18432 7.0957912e-09 1.097218e-08 7.6197584e-09 2.6954352e-09 -379.18432 0 140869 -379.18432 -379.18432 9.6745018e-09 1.1393652e-08 3.044823e-09 1.4585031e-08 -379.18432 0 Loop time of 1.12997 on 1 procs for 896 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 = -379.183695413 -379.184321914 -379.184321914 Force two-norm initial, final = 0.528651 1.65452e-11 Force max component initial, final = 0.424096 1.27751e-11 Final line search alpha, max atom move = 1 1.27751e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90302 | 0.90302 | 0.90302 | 0.0 | 79.92 Neigh | 0.07826 | 0.07826 | 0.07826 | 0.0 | 6.93 Comm | 0.027048 | 0.027048 | 0.027048 | 0.0 | 2.39 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.08 Other | | 0.1206 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140869 -379.24404 -379.24404 -28.65112 429.7659 83.288249 -599.00751 -379.24404 0 140900 -379.24584 -379.24584 -19.233312 31.75849 -79.06049 -10.397936 -379.24584 0 141000 -379.24607 -379.24607 -3.980813 -7.6668548 -3.4301604 -0.84542375 -379.24607 0 141100 -379.24608 -379.24608 -6.3393749 -4.1059774 -8.9833964 -5.9287507 -379.24608 0 141200 -379.24609 -379.24609 0.026389643 -0.027707032 0.031200524 0.075675437 -379.24609 0 141247 -379.24609 -379.24609 4.8213032e-05 0.0010566155 -0.0018429886 0.00093101221 -379.24609 0 Loop time of 0.504366 on 1 procs for 378 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 = -379.244036338 -379.24608543 -379.24608543 Force two-norm initial, final = 0.654936 1.1507e-05 Force max component initial, final = 0.524503 2.66849e-06 Final line search alpha, max atom move = 1 2.66849e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40328 | 0.40328 | 0.40328 | 0.0 | 79.96 Neigh | 0.029658 | 0.029658 | 0.029658 | 0.0 | 5.88 Comm | 0.023539 | 0.023539 | 0.023539 | 0.0 | 4.67 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.07 Other | | 0.04746 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 141247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141247 -379.33061 -379.33061 -230.02345 140.45679 40.18703 -870.71418 -379.33061 0 141300 -379.33514 -379.33514 -31.908643 -80.39267 -7.4440784 -7.8891801 -379.33514 0 141400 -379.33542 -379.33542 -12.616065 -11.494817 -13.241308 -13.112071 -379.33542 0 141500 -379.33542 -379.33542 -2.7623563 -1.8546511 -3.9724614 -2.4599565 -379.33542 0 141600 -379.33542 -379.33542 0.7232439 3.715887 -3.940537 2.3943817 -379.33542 0 141700 -379.33542 -379.33542 -0.043474189 0.008229039 -0.19325363 0.054602024 -379.33542 0 141800 -379.33542 -379.33542 -0.00053591634 -6.0857161e-05 -0.00063471211 -0.00091217975 -379.33542 0 141900 -379.33542 -379.33542 -1.2312352e-05 -5.9123766e-05 0.00013481599 -0.00011262928 -379.33542 0 142000 -379.33542 -379.33542 -2.4067342e-07 -3.839761e-07 1.4930287e-07 -4.8734704e-07 -379.33542 0 142055 -379.33542 -379.33542 -1.1584372e-08 -1.7747631e-08 -7.1862152e-09 -9.8192705e-09 -379.33542 0 Loop time of 0.833851 on 1 procs for 808 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 = -379.330606613 -379.33542292 -379.33542292 Force two-norm initial, final = 0.786359 2.53676e-11 Force max component initial, final = 0.762208 1.55257e-11 Final line search alpha, max atom move = 1 1.55257e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68963 | 0.68963 | 0.68963 | 0.0 | 82.70 Neigh | 0.046272 | 0.046272 | 0.046272 | 0.0 | 5.55 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 3.10 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07119 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 102 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 : 142055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142055 -379.45118 -379.45118 -324.67222 13.607084 8.1325968 -995.75635 -379.45118 0 142100 -379.45704 -379.45704 -46.98978 -96.973144 -121.18049 77.184292 -379.45704 0 142200 -379.45746 -379.45746 -6.9415034 -7.7862246 -9.0059523 -4.0323333 -379.45746 0 142300 -379.45747 -379.45747 0.10879682 -1.214035 1.9761967 -0.43577125 -379.45747 0 142400 -379.45748 -379.45748 -0.040412461 -1.3831044 3.1815163 -1.9196493 -379.45748 0 142500 -379.45748 -379.45748 0.28272278 0.51904275 0.075246821 0.25387877 -379.45748 0 142600 -379.45748 -379.45748 0.001553851 -0.00030420043 -0.0059610877 0.010926841 -379.45748 0 142700 -379.45748 -379.45748 0.0016935581 0.0006865197 0.0025277434 0.0018664113 -379.45748 0 142800 -379.45748 -379.45748 0.00053282773 0.00082160383 0.0013256045 -0.00054872509 -379.45748 0 142900 -379.45748 -379.45748 7.963925e-07 8.1533306e-07 7.2684131e-07 8.4700314e-07 -379.45748 0 142919 -379.45748 -379.45748 -1.764102e-09 5.0134121e-08 3.1536684e-09 -5.8580096e-08 -379.45748 0 Loop time of 1.12937 on 1 procs for 864 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 = -379.451184547 -379.457477819 -379.457477819 Force two-norm initial, final = 0.892248 1.1193e-10 Force max component initial, final = 0.871191 5.12567e-11 Final line search alpha, max atom move = 1 5.12567e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91516 | 0.91516 | 0.91516 | 0.0 | 81.03 Neigh | 0.089782 | 0.089782 | 0.089782 | 0.0 | 7.95 Comm | 0.030932 | 0.030932 | 0.030932 | 0.0 | 2.74 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.07 Other | | 0.09244 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 192 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 : 142919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142919 -379.60243 -379.60243 -291.12339 81.512106 9.4492988 -964.33158 -379.60243 0 143000 -379.60805 -379.60805 -25.658316 -81.348009 9.3824138 -5.0093544 -379.60805 0 143100 -379.60827 -379.60827 -1.7997132 -0.26963572 -0.751792 -4.3777119 -379.60827 0 143200 -379.60828 -379.60828 -2.7468957 -2.592597 -3.7934507 -1.8546393 -379.60828 0 143300 -379.60828 -379.60828 -0.21591687 -0.11099682 -0.25014889 -0.2866049 -379.60828 0 143400 -379.60828 -379.60828 -0.0384553 -0.28744913 0.028156565 0.14392667 -379.60828 0 143500 -379.60828 -379.60828 -0.01511197 -0.011818388 -0.019356118 -0.014161404 -379.60828 0 143600 -379.60828 -379.60828 -0.00053539612 0.0019215154 -0.00095138401 -0.0025763197 -379.60828 0 143689 -379.60828 -379.60828 -2.1579222e-06 4.0104356e-06 -7.0166713e-06 -3.4675308e-06 -379.60828 0 Loop time of 0.833707 on 1 procs for 770 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 = -379.602431613 -379.608280062 -379.608280062 Force two-norm initial, final = 0.873288 9.60031e-09 Force max component initial, final = 0.843212 6.13283e-09 Final line search alpha, max atom move = 1 6.13283e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68175 | 0.68175 | 0.68175 | 0.0 | 81.77 Neigh | 0.054897 | 0.054897 | 0.054897 | 0.0 | 6.58 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 3.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.07058 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143689 -379.77319 -379.77319 -203.56403 230.11419 31.234105 -872.0404 -379.77319 0 143700 -379.77703 -379.77703 -10.17198 49.550888 -62.093836 -17.972993 -379.77703 0 143800 -379.77804 -379.77804 -21.421345 -1.1354744 -40.732363 -22.396198 -379.77804 0 143900 -379.77811 -379.77811 -2.2952425 -1.7428778 -2.5062762 -2.6365733 -379.77811 0 144000 -379.77811 -379.77811 1.5282591 1.4881774 0.87303388 2.2235661 -379.77811 0 144100 -379.77811 -379.77811 -0.37321536 -0.22929156 -0.54929969 -0.34105483 -379.77811 0 144200 -379.77811 -379.77811 -0.025572418 -0.0098866286 -0.079713792 0.012883165 -379.77811 0 144300 -379.77811 -379.77811 -0.0041068971 -0.0089144577 0.0058733014 -0.0092795349 -379.77811 0 144400 -379.77811 -379.77811 2.5340604e-05 1.7029183e-05 2.7567976e-05 3.1424653e-05 -379.77811 0 144500 -379.77811 -379.77811 6.5139026e-08 7.2668276e-08 8.5473242e-08 3.727556e-08 -379.77811 0 144600 -379.77811 -379.77811 2.9824888e-09 -2.7477662e-09 1.2052557e-08 -3.5732421e-10 -379.77811 0 144631 -379.77811 -379.77811 -1.1107746e-08 -4.5646829e-09 -1.4307834e-08 -1.445072e-08 -379.77811 0 Loop time of 1.02033 on 1 procs for 942 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.773185124 -379.778110653 -379.778110653 Force two-norm initial, final = 0.819321 1.83139e-11 Force max component initial, final = 0.762185 1.26325e-11 Final line search alpha, max atom move = 1 1.26325e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8517 | 0.8517 | 0.8517 | 0.0 | 83.47 Neigh | 0.057249 | 0.057249 | 0.057249 | 0.0 | 5.61 Comm | 0.029403 | 0.029403 | 0.029403 | 0.0 | 2.88 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.08091 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 144631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144631 -379.95129 -379.95129 -118.94304 377.28096 62.33799 -796.44805 -379.95129 0 144700 -379.95532 -379.95532 13.574005 13.858872 -10.693371 37.556513 -379.95532 0 144800 -379.95542 -379.95542 -24.538094 -21.989372 -30.907233 -20.717678 -379.95542 0 144900 -379.95543 -379.95543 -2.316244 0.19041149 -3.9874041 -3.1517394 -379.95543 0 145000 -379.95543 -379.95543 2.1861437 1.6699453 3.8224739 1.0660121 -379.95543 0 145100 -379.95543 -379.95543 -0.00073143618 -0.00045428492 0.0010868954 -0.0028269191 -379.95543 0 145200 -379.95543 -379.95543 -5.660226e-06 -2.2344694e-05 -6.8197379e-05 7.3561395e-05 -379.95543 0 145300 -379.95543 -379.95543 -7.414455e-09 -6.0607009e-09 -3.2745151e-09 -1.2908149e-08 -379.95543 0 145398 -379.95543 -379.95543 -7.4275594e-09 -1.5231763e-08 -4.0866067e-09 -2.9643084e-09 -379.95543 0 Loop time of 0.836085 on 1 procs for 767 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 = -379.951291965 -379.955429039 -379.955429039 Force two-norm initial, final = 0.801663 1.44353e-11 Force max component initial, final = 0.695929 1.33031e-11 Final line search alpha, max atom move = 1 1.33031e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66823 | 0.66823 | 0.66823 | 0.0 | 79.92 Neigh | 0.075952 | 0.075952 | 0.075952 | 0.0 | 9.08 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 3.08 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.06529 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145398 -380.12563 -380.12563 -88.837746 447.55783 89.614931 -803.686 -380.12563 0 145400 -380.12589 -380.12589 -140.91522 -160.74474 -178.64281 -83.358126 -380.12589 0 145500 -380.12933 -380.12933 0.89429391 1.2260703 -1.3946547 2.8514661 -380.12933 0 145600 -380.12934 -380.12934 -3.2492743 -4.0164945 -3.9159107 -1.8154177 -380.12934 0 145700 -380.12934 -380.12934 -0.014250754 -1.0318524 -0.77464268 1.7637428 -380.12934 0 145800 -380.12934 -380.12934 -0.38748548 -0.68911171 0.11949385 -0.59283857 -380.12934 0 145900 -380.12934 -380.12934 -0.0046417617 -0.035027942 0.015968101 0.0051345555 -380.12934 0 146000 -380.12934 -380.12934 6.9294612e-05 -0.00013779119 5.3234053e-05 0.00029244097 -380.12934 0 146100 -380.12934 -380.12934 1.2197575e-06 -3.5480479e-06 1.1722779e-05 -4.5154582e-06 -380.12934 0 146200 -380.12934 -380.12934 -6.0927732e-08 -3.8711443e-08 -8.7687729e-08 -5.6384026e-08 -380.12934 0 146247 -380.12934 -380.12934 -2.4502264e-09 -8.7684579e-10 1.2663647e-09 -7.740198e-09 -380.12934 0 Loop time of 0.873787 on 1 procs for 849 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 = -380.125628578 -380.129338014 -380.129338014 Force two-norm initial, final = 0.832961 1.25313e-11 Force max component initial, final = 0.70215 6.76451e-12 Final line search alpha, max atom move = 1 6.76451e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72426 | 0.72426 | 0.72426 | 0.0 | 82.89 Neigh | 0.044434 | 0.044434 | 0.044434 | 0.0 | 5.09 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 3.09 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.09 Other | | 0.07715 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146247 -380.28786 -380.28786 -136.79236 360.48822 107.44965 -878.31494 -380.28786 0 146300 -380.29106 -380.29106 9.3765515 -19.792565 36.063904 11.858316 -380.29106 0 146400 -380.29123 -380.29123 1.2645384 0.85628704 9.4912435 -6.5539152 -380.29123 0 146500 -380.29124 -380.29124 0.82429312 0.70202029 1.104788 0.66607107 -380.29124 0 146600 -380.29124 -380.29124 0.01952665 -0.32438819 0.11813049 0.26483765 -380.29124 0 146700 -380.29124 -380.29124 -0.0012742157 -0.00084797791 -0.0018693118 -0.0011053574 -380.29124 0 146800 -380.29124 -380.29124 -1.6831602e-05 -2.153778e-05 -1.119904e-05 -1.7757985e-05 -380.29124 0 146900 -380.29124 -380.29124 -3.9324658e-09 1.5305624e-08 -5.3754416e-09 -2.172758e-08 -380.29124 0 146938 -380.29124 -380.29124 -1.3691145e-07 -1.7788689e-07 -1.1535725e-07 -1.1749019e-07 -380.29124 0 Loop time of 0.794127 on 1 procs for 691 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 = -380.287856413 -380.291239109 -380.291239109 Force two-norm initial, final = 0.855682 2.12634e-10 Force max component initial, final = 0.767275 1.55327e-10 Final line search alpha, max atom move = 1 1.55327e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66196 | 0.66196 | 0.66196 | 0.0 | 83.36 Neigh | 0.042869 | 0.042869 | 0.042869 | 0.0 | 5.40 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.89 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.0655 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 83 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 : 146938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146938 -380.43163 -380.43163 -207.97306 131.47662 120.14278 -875.53857 -380.43163 0 147000 -380.4342 -380.4342 2.3819563 -19.040246 -5.1086553 31.29477 -380.4342 0 147100 -380.43424 -380.43424 2.2706036 0.36648019 6.7594064 -0.31407566 -380.43424 0 147200 -380.43424 -380.43424 0.14655122 2.7469051 -6.8593797 4.5521282 -380.43424 0 147300 -380.43425 -380.43425 0.0021747029 0.028296767 0.23660017 -0.25837283 -380.43425 0 147400 -380.43425 -380.43425 0.00086951238 0.019320347 -0.010741048 -0.0059707619 -380.43425 0 147500 -380.43425 -380.43425 -1.1557853e-05 -1.6107891e-05 -6.3941355e-06 -1.2171532e-05 -380.43425 0 147600 -380.43425 -380.43425 2.9565814e-09 1.1506611e-07 6.1533803e-08 -1.6773017e-07 -380.43425 0 147677 -380.43425 -380.43425 1.6459584e-09 4.7521353e-09 -4.6694919e-09 4.8552319e-09 -380.43425 0 Loop time of 0.761631 on 1 procs for 739 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 = -380.431633689 -380.434245044 -380.434245044 Force two-norm initial, final = 0.796736 1.03273e-11 Force max component initial, final = 0.764764 4.24218e-12 Final line search alpha, max atom move = 1 4.24218e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64743 | 0.64743 | 0.64743 | 0.0 | 85.01 Neigh | 0.028032 | 0.028032 | 0.028032 | 0.0 | 3.68 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 2.86 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.06355 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 147677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147677 -380.55047 -380.55047 -254.32253 -130.61481 140.92055 -773.27335 -380.55047 0 147700 -380.55194 -380.55194 -48.441107 -73.370677 -36.192403 -35.76024 -380.55194 0 147800 -380.55223 -380.55223 -2.0708039 4.124211 -4.7493958 -5.5872269 -380.55223 0 147900 -380.55224 -380.55224 -0.56977335 -1.4681702 -0.77540611 0.53425624 -380.55224 0 148000 -380.55224 -380.55224 -0.13301883 -1.0191389 0.41094027 0.20914216 -380.55224 0 148100 -380.55224 -380.55224 -0.012716254 -0.0021175126 -0.0024493788 -0.033581871 -380.55224 0 148200 -380.55224 -380.55224 -0.0039478387 -0.017570798 0.02195228 -0.016224998 -380.55224 0 148300 -380.55224 -380.55224 -0.0013670015 -0.0011526854 -0.0015939092 -0.0013544099 -380.55224 0 148400 -380.55224 -380.55224 -0.00034992363 -0.00034123672 -0.00036078553 -0.00034774863 -380.55224 0 148500 -380.55224 -380.55224 -1.1855334e-07 -5.985393e-07 -7.3134754e-08 3.1601402e-07 -380.55224 0 148600 -380.55224 -380.55224 -1.3766565e-08 -3.0604991e-08 4.1539531e-09 -1.4848656e-08 -380.55224 0 148628 -380.55224 -380.55224 -2.5117399e-08 -3.4154558e-08 -1.0981388e-08 -3.0216252e-08 -380.55224 0 Loop time of 0.956324 on 1 procs for 951 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 = -380.550467026 -380.552238619 -380.552238619 Force two-norm initial, final = 0.707475 4.1584e-11 Force max component initial, final = 0.675341 2.98232e-11 Final line search alpha, max atom move = 1 2.98232e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8067 | 0.8067 | 0.8067 | 0.0 | 84.35 Neigh | 0.038289 | 0.038289 | 0.038289 | 0.0 | 4.00 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 2.96 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.08196 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 81 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 : 148628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148628 -380.64094 -380.64094 -305.70464 -414.16833 139.84497 -642.79057 -380.64094 0 148700 -380.64207 -380.64207 -59.184037 -72.751355 -42.911573 -61.889182 -380.64207 0 148800 -380.64213 -380.64213 1.4654341 1.9720213 2.610261 -0.18598019 -380.64213 0 148900 -380.64214 -380.64214 -0.56935589 0.93770404 -0.62860146 -2.0171703 -380.64214 0 149000 -380.64214 -380.64214 0.026009947 -0.20063932 0.0425716 0.23609756 -380.64214 0 149100 -380.64214 -380.64214 -0.006968222 -0.0029831786 -0.010001355 -0.0079201326 -380.64214 0 149200 -380.64214 -380.64214 -5.1744259e-06 -1.5935287e-05 -1.2942796e-05 1.3354805e-05 -380.64214 0 149300 -380.64214 -380.64214 -1.1561007e-06 -2.215804e-06 -4.4327338e-08 -1.2081707e-06 -380.64214 0 149400 -380.64214 -380.64214 -4.0925918e-09 -8.9297424e-09 -8.0130714e-09 4.6650383e-09 -380.64214 0 149420 -380.64214 -380.64214 6.0847036e-09 7.6045869e-09 2.9165597e-09 7.7329641e-09 -380.64214 0 Loop time of 0.961238 on 1 procs for 792 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 = -380.640944532 -380.642135661 -380.642135661 Force two-norm initial, final = 0.686237 1.31514e-11 Force max component initial, final = 0.561288 6.75285e-12 Final line search alpha, max atom move = 1 6.75285e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79546 | 0.79546 | 0.79546 | 0.0 | 82.75 Neigh | 0.05588 | 0.05588 | 0.05588 | 0.0 | 5.81 Comm | 0.025353 | 0.025353 | 0.025353 | 0.0 | 2.64 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.08 Other | | 0.08366 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149420 -380.70322 -380.70322 -299.74885 -602.86508 173.66794 -470.04942 -380.70322 0 149500 -380.70389 -380.70389 -4.8875792 -0.7161662 21.835185 -35.781757 -380.70389 0 149600 -380.70391 -380.70391 -1.3396332 -2.7164152 -4.3668579 3.0643735 -380.70391 0 149700 -380.70391 -380.70391 0.2533359 -0.48518343 -0.067458245 1.3126494 -380.70391 0 149800 -380.70391 -380.70391 -0.76325164 -0.144839 -1.7252313 -0.41968464 -380.70391 0 149900 -380.70391 -380.70391 -0.024453553 -0.0079659867 -0.048324365 -0.017070308 -380.70391 0 150000 -380.70391 -380.70391 -0.0071959998 -0.002665804 -0.006095596 -0.012826599 -380.70391 0 150100 -380.70391 -380.70391 -0.00040958202 -0.00056019829 -2.3615599e-05 -0.00064493216 -380.70391 0 150200 -380.70391 -380.70391 -1.2862344e-08 1.6025096e-07 -2.1877461e-07 1.9936615e-08 -380.70391 0 150300 -380.70391 -380.70391 -3.2488853e-08 -2.6337556e-09 -5.0642464e-08 -4.419034e-08 -380.70391 0 150346 -380.70391 -380.70391 1.797675e-09 2.6027759e-09 3.3749458e-09 -5.8469655e-10 -380.70391 0 Loop time of 1.17632 on 1 procs for 926 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 = -380.703219011 -380.70391052 -380.70391052 Force two-norm initial, final = 0.688012 4.21087e-12 Force max component initial, final = 0.526314 2.94496e-12 Final line search alpha, max atom move = 1 2.94496e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94118 | 0.94118 | 0.94118 | 0.0 | 80.01 Neigh | 0.09611 | 0.09611 | 0.09611 | 0.0 | 8.17 Comm | 0.030743 | 0.030743 | 0.030743 | 0.0 | 2.61 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.07 Other | | 0.1072 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 151 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 : 150346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150346 -380.73826 -380.73826 -225.00226 -650.64802 246.85093 -271.20969 -380.73826 0 150400 -380.73859 -380.73859 -6.0715493 -14.444619 -21.221669 17.45164 -380.73859 0 150500 -380.73861 -380.73861 2.6526571 1.2369988 6.0129059 0.70806663 -380.73861 0 150600 -380.73861 -380.73861 -0.16519541 -0.16665563 -0.18292211 -0.14600848 -380.73861 0 150700 -380.73861 -380.73861 -0.00013789986 -0.0001554499 -0.00014063274 -0.00011761695 -380.73861 0 150800 -380.73861 -380.73861 -2.818165e-08 -2.7308784e-08 -3.0982156e-08 -2.625401e-08 -380.73861 0 150900 -380.73861 -380.73861 -2.1127924e-08 2.2908569e-08 -5.7194002e-08 -2.9098338e-08 -380.73861 0 150922 -380.73861 -380.73861 -6.0269004e-09 9.730893e-09 -1.238063e-08 -1.5430964e-08 -380.73861 0 Loop time of 0.833074 on 1 procs for 576 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 = -380.73826235 -380.738607606 -380.738607606 Force two-norm initial, final = 0.653142 1.94625e-11 Force max component initial, final = 0.56791 1.34677e-11 Final line search alpha, max atom move = 1 1.34677e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72316 | 0.72316 | 0.72316 | 0.0 | 86.81 Neigh | 0.021484 | 0.021484 | 0.021484 | 0.0 | 2.58 Comm | 0.017376 | 0.017376 | 0.017376 | 0.0 | 2.09 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.07 Other | | 0.07037 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150922 -380.74734 -380.74734 -89.512098 -537.23033 335.16393 -66.469895 -380.74734 0 151000 -380.7475 -380.7475 2.8142977 4.7698065 3.4592525 0.21383423 -380.7475 0 151100 -380.74751 -380.74751 -1.9653213 -4.9291539 -2.0635789 1.096769 -380.74751 0 151200 -380.74751 -380.74751 0.89075387 0.84251362 -1.0309279 2.8606759 -380.74751 0 151300 -380.74751 -380.74751 -0.096460879 -0.20620885 -0.090947269 0.0077734865 -380.74751 0 151400 -380.74751 -380.74751 -0.057449516 -0.093414916 -0.036690824 -0.042242809 -380.74751 0 151500 -380.74751 -380.74751 -0.017763768 -0.005515888 -0.057532211 0.0097567956 -380.74751 0 151600 -380.74751 -380.74751 -0.002762981 -0.005754547 -0.0001872249 -0.0023471711 -380.74751 0 151700 -380.74751 -380.74751 -1.2339045e-08 -2.849667e-08 -6.8567292e-09 -1.6637346e-09 -380.74751 0 151793 -380.74751 -380.74751 1.4700322e-09 3.5876771e-10 3.9380175e-09 1.1331137e-10 -380.74751 0 Loop time of 0.982177 on 1 procs for 871 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747341931 -380.74750844 -380.74750844 Force two-norm initial, final = 0.555863 6.97854e-12 Force max component initial, final = 0.468841 3.43542e-12 Final line search alpha, max atom move = 1 3.43542e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85575 | 0.85575 | 0.85575 | 0.0 | 87.13 Neigh | 0.0072744 | 0.0072744 | 0.0072744 | 0.0 | 0.74 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 2.54 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.09 Other | | 0.0932 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151793 -380.71817 -380.71817 190.01159 114.9012 229.2474 225.88617 -380.71817 0 151800 -380.71824 -380.71824 16.933735 7.4634992 20.625038 22.712669 -380.71824 0 151900 -380.71829 -380.71829 0.284032 0.20353244 -1.2260019 1.8745655 -380.71829 0 152000 -380.71829 -380.71829 0.24925969 0.13639884 0.25982598 0.35155426 -380.71829 0 152100 -380.71829 -380.71829 -0.017433069 -0.023704849 -0.01703774 -0.011556618 -380.71829 0 152200 -380.71829 -380.71829 4.2540964e-05 9.0246503e-05 8.699459e-05 -4.9618199e-05 -380.71829 0 152215 -380.71829 -380.71829 -1.8496897e-05 -1.7757572e-05 -1.5801841e-05 -2.1931279e-05 -380.71829 0 Loop time of 0.442463 on 1 procs for 422 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 = -380.718167717 -380.71828645 -380.71828645 Force two-norm initial, final = 0.299662 2.86251e-08 Force max component initial, final = 0.200052 1.91395e-08 Final line search alpha, max atom move = 1 1.91395e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33524 | 0.33524 | 0.33524 | 0.0 | 75.77 Neigh | 0.050278 | 0.050278 | 0.050278 | 0.0 | 11.36 Comm | 0.018704 | 0.018704 | 0.018704 | 0.0 | 4.23 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.10 Other | | 0.03768 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152215 -380.69978 -380.69978 52.789788 -340.39566 369.40105 129.36397 -380.69978 0 152300 -380.69991 -380.69991 -1.0794728 -1.7996642 1.0214987 -2.4602529 -380.69991 0 152400 -380.69991 -380.69991 -0.34785173 -1.2508911 -0.23140496 0.43874081 -380.69991 0 152500 -380.69991 -380.69991 -0.2624616 -0.39132631 -0.21879633 -0.17726215 -380.69991 0 152600 -380.69991 -380.69991 -0.029505422 -0.029369885 -0.029851591 -0.029294791 -380.69991 0 152700 -380.69991 -380.69991 -5.3189823e-05 -4.7297758e-05 -6.5247551e-05 -4.7024161e-05 -380.69991 0 152800 -380.69991 -380.69991 -3.9693028e-06 -3.0390154e-06 -5.0404955e-06 -3.8283975e-06 -380.69991 0 152900 -380.69991 -380.69991 -5.169129e-09 -1.2696015e-07 -5.6449096e-09 1.1709767e-07 -380.69991 0 152922 -380.69991 -380.69991 4.1940411e-08 1.170515e-07 -8.0735816e-08 8.9505551e-08 -380.69991 0 Loop time of 0.630285 on 1 procs for 707 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 = -380.699779151 -380.699911229 -380.699911229 Force two-norm initial, final = 0.453056 1.4703e-10 Force max component initial, final = 0.322398 1.02191e-10 Final line search alpha, max atom move = 1 1.02191e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54055 | 0.54055 | 0.54055 | 0.0 | 85.76 Neigh | 0.010606 | 0.010606 | 0.010606 | 0.0 | 1.68 Comm | 0.019334 | 0.019334 | 0.019334 | 0.0 | 3.07 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.10 Other | | 0.05901 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 20 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 : 152922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152922 -380.65858 -380.65858 199.00026 -124.30006 420.39425 300.90658 -380.65858 0 153000 -380.65884 -380.65884 1.0034405 0.05269632 2.1158377 0.84178743 -380.65884 0 153100 -380.65884 -380.65884 0.73201086 2.8260152 -6.9200134 6.2900308 -380.65884 0 153200 -380.65884 -380.65884 0.012426218 0.022235818 0.0026539055 0.01238893 -380.65884 0 153300 -380.65884 -380.65884 -0.00033481139 -0.00019372068 -0.00019125526 -0.00061945823 -380.65884 0 153400 -380.65884 -380.65884 5.2414704e-08 4.7062797e-08 4.0039026e-08 7.0142288e-08 -380.65884 0 153472 -380.65884 -380.65884 -1.4486132e-08 -7.3045606e-09 1.873402e-09 -3.8027239e-08 -380.65884 0 Loop time of 0.491271 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.658579687 -380.658843057 -380.658843057 Force two-norm initial, final = 0.466062 3.43295e-11 Force max component initial, final = 0.366915 3.31909e-11 Final line search alpha, max atom move = 1 3.31909e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41797 | 0.41797 | 0.41797 | 0.0 | 85.08 Neigh | 0.01259 | 0.01259 | 0.01259 | 0.0 | 2.56 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 3.09 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.11 Other | | 0.04491 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153472 -380.59971 -380.59971 316.69149 30.34036 438.47996 481.25414 -380.59971 0 153500 -380.60031 -380.60031 -36.171673 -49.998812 -55.847582 -2.6686242 -380.60031 0 153600 -380.60039 -380.60039 -0.45121241 -19.361563 -5.9434474 23.951373 -380.60039 0 153700 -380.6004 -380.6004 -2.7255095 -1.3435799 -5.3377147 -1.4952339 -380.6004 0 153800 -380.6004 -380.6004 -0.01999867 0.081953564 -0.0045725177 -0.13737706 -380.6004 0 153900 -380.6004 -380.6004 -0.011336342 -0.10626833 0.038310791 0.033948509 -380.6004 0 154000 -380.6004 -380.6004 -0.001786576 -0.0018910621 -0.0028368126 -0.00063185326 -380.6004 0 154100 -380.6004 -380.6004 -3.0549644e-05 0.00014006567 -0.00010073957 -0.00013097504 -380.6004 0 154200 -380.6004 -380.6004 -1.7313435e-05 -2.2744422e-05 -1.2294634e-05 -1.6901249e-05 -380.6004 0 154300 -380.6004 -380.6004 -2.596054e-08 -2.1273865e-08 -2.4970784e-08 -3.163697e-08 -380.6004 0 154394 -380.6004 -380.6004 1.854698e-08 1.8907898e-08 1.2937183e-08 2.379586e-08 -380.6004 0 Loop time of 1.31805 on 1 procs for 922 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 = -380.599712866 -380.600397083 -380.600397083 Force two-norm initial, final = 0.574778 2.93029e-11 Force max component initial, final = 0.420089 2.07726e-11 Final line search alpha, max atom move = 1 2.07726e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 83.23 Neigh | 0.079891 | 0.079891 | 0.079891 | 0.0 | 6.06 Comm | 0.03121 | 0.03121 | 0.03121 | 0.0 | 2.37 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1089 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 154394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154394 -380.53232 -380.53232 332.7818 -13.954036 399.37046 612.92897 -380.53232 0 154400 -380.53313 -380.53313 47.859334 49.166921 -60.495657 154.90674 -380.53313 0 154500 -380.53359 -380.53359 0.13926995 -5.2883585 4.9231636 0.78300472 -380.53359 0 154600 -380.53359 -380.53359 -3.9099743 -5.674405 -1.5229187 -4.5325992 -380.53359 0 154700 -380.53359 -380.53359 0.011103967 0.012966678 0.011030668 0.0093145536 -380.53359 0 154800 -380.53359 -380.53359 1.8872454e-05 1.6490148e-05 2.0734807e-05 1.9392406e-05 -380.53359 0 154900 -380.53359 -380.53359 7.8410509e-09 7.9709553e-09 8.7702927e-09 6.7819048e-09 -380.53359 0 154913 -380.53359 -380.53359 1.7363011e-08 2.8587879e-08 1.5913102e-08 7.5880502e-09 -380.53359 0 Loop time of 0.579791 on 1 procs for 519 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 = -380.532315424 -380.533592077 -380.533592077 Force two-norm initial, final = 0.649237 2.97731e-11 Force max component initial, final = 0.535142 2.49687e-11 Final line search alpha, max atom move = 1 2.49687e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47474 | 0.47474 | 0.47474 | 0.0 | 81.88 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 4.53 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 2.67 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.08 Other | | 0.06274 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 154913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154913 -380.46493 -380.46493 217.62835 -255.89217 316.46279 592.31442 -380.46493 0 155000 -380.46624 -380.46624 -13.271837 -15.471915 -12.542943 -11.800653 -380.46624 0 155100 -380.46624 -380.46624 -1.8050567 -0.26578312 -2.287784 -2.8616029 -380.46624 0 155200 -380.46624 -380.46624 -0.3149233 -0.15931983 -1.0539116 0.26846155 -380.46624 0 155300 -380.46624 -380.46624 0.010696495 -0.044606639 0.016371669 0.060324456 -380.46624 0 155400 -380.46624 -380.46624 0.0056649945 -0.0067889677 0.032960826 -0.0091768746 -380.46624 0 155500 -380.46624 -380.46624 -0.00045303204 -0.00091602895 -0.0028973706 0.0024543034 -380.46624 0 155600 -380.46624 -380.46624 2.3511438e-07 -1.0080238e-05 6.1308005e-05 -5.0522424e-05 -380.46624 0 155700 -380.46624 -380.46624 1.0476608e-09 -2.5404909e-09 1.4003477e-09 4.2831256e-09 -380.46624 0 155796 -380.46624 -380.46624 3.6498947e-09 8.2381707e-09 4.238048e-09 -1.5265346e-09 -380.46624 0 Loop time of 0.973504 on 1 procs for 883 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 = -380.464931728 -380.466243586 -380.466243586 Force two-norm initial, final = 0.63791 8.82385e-12 Force max component initial, final = 0.517263 7.19717e-12 Final line search alpha, max atom move = 1 7.19717e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82667 | 0.82667 | 0.82667 | 0.0 | 84.92 Neigh | 0.027796 | 0.027796 | 0.027796 | 0.0 | 2.86 Comm | 0.037068 | 0.037068 | 0.037068 | 0.0 | 3.81 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.08 Other | | 0.08101 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 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 : 155796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155796 -380.40316 -380.40316 76.658291 -469.98931 224.7249 475.23928 -380.40316 0 155800 -380.40367 -380.40367 -552.78678 -612.67814 -588.0706 -457.61158 -380.40367 0 155900 -380.40406 -380.40406 9.4424696 5.977252 2.5235403 19.826616 -380.40406 0 156000 -380.40407 -380.40407 -0.37220999 -0.17111342 1.139712 -2.0852286 -380.40407 0 156100 -380.40407 -380.40407 -0.082975936 -0.11020493 -0.08306687 -0.055656005 -380.40407 0 156200 -380.40407 -380.40407 -0.0038528325 -0.0001499502 -0.015146616 0.0037380684 -380.40407 0 156300 -380.40407 -380.40407 -1.1535801e-06 -1.6468878e-06 -1.7643997e-06 -4.9452858e-08 -380.40407 0 156351 -380.40407 -380.40407 2.2360118e-09 8.6706158e-09 1.7696082e-09 -3.7321885e-09 -380.40407 0 Loop time of 0.759836 on 1 procs for 555 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 = -380.403158857 -380.404066579 -380.404066579 Force two-norm initial, final = 0.622237 1.22593e-11 Force max component initial, final = 0.415089 7.57616e-12 Final line search alpha, max atom move = 1 7.57616e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66002 | 0.66002 | 0.66002 | 0.0 | 86.86 Neigh | 0.033531 | 0.033531 | 0.033531 | 0.0 | 4.41 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 2.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.07 Other | | 0.04856 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 156351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156351 -380.35398 -380.35398 20.273524 -427.38231 141.16242 347.04046 -380.35398 0 156400 -380.35445 -380.35445 5.8154515 33.218664 -28.971499 13.199189 -380.35445 0 156500 -380.35447 -380.35447 -1.4258679 0.97141748 1.9023385 -7.1513597 -380.35447 0 156600 -380.35447 -380.35447 4.1874722 4.4383446 6.5558086 1.5682633 -380.35447 0 156700 -380.35447 -380.35447 0.92992213 0.17855493 0.83589591 1.7753155 -380.35447 0 156757 -380.35447 -380.35447 0.020780469 -0.014116039 0.022748315 0.053709131 -380.35447 0 Loop time of 0.812403 on 1 procs for 406 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 = -380.353975743 -380.354470863 -380.354470863 Force two-norm initial, final = 0.500229 8.17916e-05 Force max component initial, final = 0.373317 4.69065e-05 Final line search alpha, max atom move = 1 4.69065e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65628 | 0.65628 | 0.65628 | 0.0 | 80.78 Neigh | 0.016704 | 0.016704 | 0.016704 | 0.0 | 2.06 Comm | 0.044159 | 0.044159 | 0.044159 | 0.0 | 5.44 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.05 Other | | 0.09477 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156757 -380.32554 -380.32554 2.156901 -236.35293 54.231858 188.59178 -380.32554 0 156800 -380.32567 -380.32567 39.544594 41.290042 33.860802 43.482939 -380.32567 0 156900 -380.32568 -380.32568 -3.6152496 -2.2439651 -4.7611442 -3.8406396 -380.32568 0 157000 -380.32569 -380.32569 -2.5412034 0.11186515 -3.8250071 -3.9104682 -380.32569 0 157100 -380.32569 -380.32569 0.34512899 1.1206088 0.65695732 -0.74217916 -380.32569 0 157200 -380.32569 -380.32569 0.0065769888 -0.022960602 0.038922251 0.0037693172 -380.32569 0 157300 -380.32569 -380.32569 0.00096867205 0.0016446078 0.0012688776 -7.4693007e-06 -380.32569 0 157400 -380.32569 -380.32569 1.4773097e-06 1.1599171e-06 1.2446486e-06 2.0273634e-06 -380.32569 0 157500 -380.32569 -380.32569 -2.9046926e-09 -1.4611632e-08 9.9890644e-09 -4.0915103e-09 -380.32569 0 157567 -380.32569 -380.32569 1.7391049e-09 -5.0302427e-10 2.5856313e-09 3.1347078e-09 -380.32569 0 Loop time of 1.11442 on 1 procs for 810 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 = -380.325537668 -380.325686082 -380.325686082 Force two-norm initial, final = 0.270167 5.67077e-12 Force max component initial, final = 0.206461 2.73798e-12 Final line search alpha, max atom move = 1 2.73798e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94599 | 0.94599 | 0.94599 | 0.0 | 84.89 Neigh | 0.016854 | 0.016854 | 0.016854 | 0.0 | 1.51 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 2.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.1272 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 30 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 : 157567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157567 -380.32242 -380.32242 -23.600292 -11.007631 -41.294954 -18.49829 -380.32242 0 157600 -380.32244 -380.32244 -1.8785605 -12.608003 -2.6112074 9.583529 -380.32244 0 157700 -380.32245 -380.32245 4.3264169 0.92283596 6.9868956 5.069519 -380.32245 0 157800 -380.32245 -380.32245 -0.91403929 -3.3702031 -1.1253081 1.7533933 -380.32245 0 157900 -380.32245 -380.32245 -0.26253238 0.035940647 0.46686063 -1.2903984 -380.32245 0 158000 -380.32245 -380.32245 -0.0009175034 0.12025424 -0.0637088 -0.05929795 -380.32245 0 158100 -380.32245 -380.32245 0.00014472707 -0.00030106824 0.00041525356 0.00031999589 -380.32245 0 158184 -380.32245 -380.32245 1.6336094e-07 -2.3959951e-08 -4.6109469e-07 9.7513747e-07 -380.32245 0 Loop time of 0.591669 on 1 procs for 617 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 = -380.322415647 -380.322452498 -380.322452498 Force two-norm initial, final = 0.0443533 1.53632e-09 Force max component initial, final = 0.0360729 8.51811e-10 Final line search alpha, max atom move = 1 8.51811e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50717 | 0.50717 | 0.50717 | 0.0 | 85.72 Neigh | 0.011994 | 0.011994 | 0.011994 | 0.0 | 2.03 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 2.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.05453 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158184 -380.34404 -380.34404 -60.248574 200.43614 -138.35346 -242.8284 -380.34404 0 158200 -380.34427 -380.34427 -59.012311 -24.727196 -94.197972 -58.111766 -380.34427 0 158300 -380.34432 -380.34432 -2.4502398 -2.3176189 -4.8983173 -0.13478305 -380.34432 0 158400 -380.34432 -380.34432 1.3950679 0.04146175 2.5681459 1.5755961 -380.34432 0 158500 -380.34432 -380.34432 -1.0820121 0.89503545 -2.6864656 -1.4546061 -380.34432 0 158600 -380.34432 -380.34432 0.05059055 0.073473907 0.0012777888 0.077019955 -380.34432 0 158700 -380.34432 -380.34432 0.03592409 0.02790906 0.0014323379 0.078430872 -380.34432 0 158800 -380.34432 -380.34432 0.009406022 0.034880633 -0.013963055 0.0073004884 -380.34432 0 158808 -380.34432 -380.34432 0.0025478832 -0.0019720768 0.0084073119 0.0012084145 -380.34432 0 Loop time of 0.688517 on 1 procs for 624 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 = -380.344040149 -380.344324186 -380.344324186 Force two-norm initial, final = 0.304544 9.5194e-06 Force max component initial, final = 0.212117 7.34398e-06 Final line search alpha, max atom move = 1 7.34398e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58503 | 0.58503 | 0.58503 | 0.0 | 84.97 Neigh | 0.018611 | 0.018611 | 0.018611 | 0.0 | 2.70 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 3.04 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.06328 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158808 -380.38562 -380.38562 -115.89102 329.32204 -232.16116 -444.83393 -380.38562 0 158900 -380.38641 -380.38641 0.089685057 6.3961379 2.7466168 -8.8736995 -380.38641 0 159000 -380.38641 -380.38641 0.17476183 1.3677875 -0.39160771 -0.45189429 -380.38641 0 159100 -380.38641 -380.38641 0.40589354 1.4181524 -0.45808909 0.2576173 -380.38641 0 159200 -380.38641 -380.38641 -0.013772187 -0.05700299 -0.050359064 0.066045493 -380.38641 0 159300 -380.38641 -380.38641 0.0010909673 0.00085127939 0.0015523627 0.00086925982 -380.38641 0 159400 -380.38641 -380.38641 6.9892638e-08 6.6867747e-06 -1.2477659e-05 6.000562e-06 -380.38641 0 159500 -380.38641 -380.38641 -4.4045149e-08 -3.9272942e-07 4.1636633e-07 -1.5577236e-07 -380.38641 0 159570 -380.38641 -380.38641 1.015272e-08 2.9139336e-08 6.9063806e-09 -5.5875555e-09 -380.38641 0 Loop time of 0.923282 on 1 procs for 762 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 = -380.385624555 -380.386412496 -380.386412496 Force two-norm initial, final = 0.530749 2.67297e-11 Force max component initial, final = 0.38855 2.54439e-11 Final line search alpha, max atom move = 1 2.54439e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74318 | 0.74318 | 0.74318 | 0.0 | 80.49 Neigh | 0.035769 | 0.035769 | 0.035769 | 0.0 | 3.87 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 4.68 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.07 Other | | 0.1003 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159570 -380.44116 -380.44116 -236.23537 238.47078 -331.10922 -616.06769 -380.44116 0 159600 -380.44239 -380.44239 -111.70283 -88.092717 -114.15201 -132.86377 -380.44239 0 159700 -380.44254 -380.44254 1.4449434 1.3349596 0.65019415 2.3496763 -380.44254 0 159800 -380.44254 -380.44254 -1.0775996 -2.0650961 -1.5207291 0.35302642 -380.44254 0 159900 -380.44254 -380.44254 -0.13246869 -0.40379883 -0.065269392 0.071662161 -380.44254 0 160000 -380.44254 -380.44254 -0.083842329 -0.11039575 -0.15655263 0.015421392 -380.44254 0 160100 -380.44254 -380.44254 -0.0092556653 -0.07431454 0.1347587 -0.088211157 -380.44254 0 160200 -380.44254 -380.44254 0.064230309 0.13306304 0.06050386 -0.00087597068 -380.44254 0 160300 -380.44254 -380.44254 -0.0054484147 -0.0044881234 -0.0074793842 -0.0043777364 -380.44254 0 160400 -380.44254 -380.44254 -2.1056013e-05 -1.1481306e-05 -1.5705919e-05 -3.5980812e-05 -380.44254 0 160460 -380.44254 -380.44254 1.5996866e-06 1.3607397e-06 1.6363877e-06 1.8019323e-06 -380.44254 0 Loop time of 0.896318 on 1 procs for 890 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 = -380.441160463 -380.442541739 -380.442541739 Force two-norm initial, final = 0.65546 2.43783e-09 Force max component initial, final = 0.53806 1.57392e-09 Final line search alpha, max atom move = 1 1.57392e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 83.79 Neigh | 0.041399 | 0.041399 | 0.041399 | 0.0 | 4.62 Comm | 0.026768 | 0.026768 | 0.026768 | 0.0 | 2.99 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.07619 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 160460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160460 -380.5054 -380.5054 -353.10727 56.169481 -427.35203 -688.13926 -380.5054 0 160500 -380.50685 -380.50685 -59.884357 110.16954 -200.84077 -88.981833 -380.50685 0 160600 -380.50695 -380.50695 -0.58779462 0.10070109 -0.57849419 -1.2855907 -380.50695 0 160700 -380.50696 -380.50696 0.86343314 0.71284809 1.6108229 0.26662842 -380.50696 0 160800 -380.50696 -380.50696 1.0146988 1.2289332 1.2002968 0.61486646 -380.50696 0 160900 -380.50696 -380.50696 0.017331448 0.022991412 0.02512803 0.0038749008 -380.50696 0 161000 -380.50696 -380.50696 0.0045468819 0.0055770318 0.0057870514 0.0022765627 -380.50696 0 161100 -380.50696 -380.50696 2.6290842e-05 0.0001105139 0.00018972343 -0.00022136481 -380.50696 0 161200 -380.50696 -380.50696 -4.5486987e-08 7.2276322e-08 -1.2833294e-07 -8.0404341e-08 -380.50696 0 161300 -380.50696 -380.50696 -2.5023735e-08 -3.7853751e-08 2.0671688e-08 -5.7889143e-08 -380.50696 0 161345 -380.50696 -380.50696 1.8083995e-09 -3.0195207e-09 1.777653e-09 6.6670663e-09 -380.50696 0 Loop time of 1.38488 on 1 procs for 885 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 = -380.505399891 -380.506955502 -380.506955502 Force two-norm initial, final = 0.72044 7.28014e-12 Force max component initial, final = 0.600892 5.82187e-12 Final line search alpha, max atom move = 1 5.82187e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1732 | 1.1732 | 1.1732 | 0.0 | 84.72 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 2.88 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 3.24 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.07 Other | | 0.1257 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161345 -380.56963 -380.56963 -348.35091 20.53229 -493.72239 -571.86262 -380.56963 0 161400 -380.57054 -380.57054 10.584661 -0.16702355 20.171001 11.750006 -380.57054 0 161500 -380.57057 -380.57057 4.1548337 5.9223102 5.9589777 0.58321331 -380.57057 0 161600 -380.57057 -380.57057 -0.28183236 0.29027378 -1.4755863 0.33981542 -380.57057 0 161700 -380.57057 -380.57057 0.10717004 0.11011684 0.10555214 0.10584115 -380.57057 0 161800 -380.57057 -380.57057 -4.1579427e-06 1.5329412e-05 -2.5340647e-06 -2.5269175e-05 -380.57057 0 161900 -380.57057 -380.57057 -3.4476444e-07 -5.1089566e-07 -9.629198e-08 -4.2710567e-07 -380.57057 0 162000 -380.57057 -380.57057 -4.192623e-09 -7.3739632e-09 -4.375355e-10 -4.7663703e-09 -380.57057 0 162057 -380.57057 -380.57057 5.0361344e-09 -1.1314515e-10 -1.6267909e-09 1.6848339e-08 -380.57057 0 Loop time of 0.90432 on 1 procs for 712 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 = -380.569628236 -380.570569311 -380.570569311 Force two-norm initial, final = 0.667339 1.52374e-11 Force max component initial, final = 0.499233 1.47078e-11 Final line search alpha, max atom move = 1 1.47078e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72352 | 0.72352 | 0.72352 | 0.0 | 80.01 Neigh | 0.070788 | 0.070788 | 0.070788 | 0.0 | 7.83 Comm | 0.038219 | 0.038219 | 0.038219 | 0.0 | 4.23 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.09 Other | | 0.07085 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162057 -380.62065 -380.62065 -217.97816 194.61259 -499.83163 -348.71546 -380.62065 0 162100 -380.62099 -380.62099 18.396192 12.665123 32.297556 10.225897 -380.62099 0 162200 -380.62101 -380.62101 -0.35893619 -1.9566312 0.12716538 0.75265725 -380.62101 0 162300 -380.62101 -380.62101 0.069843839 -0.065875893 0.37806297 -0.10265556 -380.62101 0 162400 -380.62101 -380.62101 0.0045990724 -0.015930704 0.012266005 0.017461917 -380.62101 0 162500 -380.62101 -380.62101 -0.00025539014 -0.00037262033 -0.00014278147 -0.00025076861 -380.62101 0 162600 -380.62101 -380.62101 1.6946289e-08 3.8121895e-08 2.8350725e-08 -1.5633752e-08 -380.62101 0 162606 -380.62101 -380.62101 5.9550654e-10 -3.6577699e-09 4.2942945e-09 1.149995e-09 -380.62101 0 Loop time of 0.577168 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.620652706 -380.621010879 -380.621010879 Force two-norm initial, final = 0.560848 9.46693e-12 Force max component initial, final = 0.436252 3.74861e-12 Final line search alpha, max atom move = 1 3.74861e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4885 | 0.4885 | 0.4885 | 0.0 | 84.64 Neigh | 0.021466 | 0.021466 | 0.021466 | 0.0 | 3.72 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.93 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.09 Other | | 0.04964 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 42 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 : 162606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162606 -380.64861 -380.64861 -62.784469 412.76447 -462.1062 -139.01167 -380.64861 0 162700 -380.6488 -380.6488 -0.39822668 -0.41097857 -0.14093114 -0.64277032 -380.6488 0 162800 -380.6488 -380.6488 0.3350704 0.41656736 0.39099594 0.19764789 -380.6488 0 162900 -380.6488 -380.6488 0.68063156 0.55311701 1.3768043 0.11197336 -380.6488 0 163000 -380.6488 -380.6488 -0.001851903 0.015795015 -0.020294055 -0.0010566691 -380.6488 0 163100 -380.6488 -380.6488 5.234133e-06 2.6075288e-06 6.9157779e-06 6.1790922e-06 -380.6488 0 163200 -380.6488 -380.6488 -1.786735e-08 -6.925904e-09 -2.038186e-08 -2.6294286e-08 -380.6488 0 163253 -380.6488 -380.6488 3.4507908e-09 9.6196164e-09 -7.0335353e-09 7.7662914e-09 -380.6488 0 Loop time of 0.793759 on 1 procs for 647 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 = -380.64861352 -380.648797168 -380.648797168 Force two-norm initial, final = 0.554537 1.55421e-11 Force max component initial, final = 0.403271 8.3916e-12 Final line search alpha, max atom move = 1 8.3916e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70091 | 0.70091 | 0.70091 | 0.0 | 88.30 Neigh | 0.01041 | 0.01041 | 0.01041 | 0.0 | 1.31 Comm | 0.019478 | 0.019478 | 0.019478 | 0.0 | 2.45 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.06218 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163253 -380.64936 -380.64936 86.190979 592.87365 -399.74708 65.446364 -380.64936 0 163300 -380.64956 -380.64956 -2.8648587 -10.95538 1.0708626 1.2899409 -380.64956 0 163400 -380.64957 -380.64957 -0.43507782 -1.531697 0.62900484 -0.40254125 -380.64957 0 163500 -380.64957 -380.64957 -0.67195803 -0.5721084 -1.0473254 -0.39644026 -380.64957 0 163600 -380.64957 -380.64957 -0.27932306 -0.89519157 -0.43650597 0.49372836 -380.64957 0 163700 -380.64957 -380.64957 -0.0074829999 -0.0076325044 -0.0078729956 -0.0069434997 -380.64957 0 163800 -380.64957 -380.64957 1.5402834e-06 0.00016115052 -0.00023977007 8.3240402e-05 -380.64957 0 163900 -380.64957 -380.64957 6.8621711e-07 2.100934e-05 -7.5488617e-06 -1.1401827e-05 -380.64957 0 164000 -380.64957 -380.64957 4.6957168e-09 -4.666453e-09 2.443953e-08 -5.6859265e-09 -380.64957 0 164100 -380.64957 -380.64957 4.7084471e-09 4.4184541e-09 8.0763063e-09 1.6305811e-09 -380.64957 0 164107 -380.64957 -380.64957 9.5280143e-10 5.8477916e-09 1.6099599e-10 -3.1503833e-09 -380.64957 0 Loop time of 1.12549 on 1 procs for 854 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.649363942 -380.649565958 -380.649565958 Force two-norm initial, final = 0.626833 7.64422e-12 Force max component initial, final = 0.517369 5.10123e-12 Final line search alpha, max atom move = 1 5.10123e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98446 | 0.98446 | 0.98446 | 0.0 | 87.47 Neigh | 0.0081801 | 0.0081801 | 0.0081801 | 0.0 | 0.73 Comm | 0.026366 | 0.026366 | 0.026366 | 0.0 | 2.34 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.08 Other | | 0.1054 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 164107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164107 -380.62194 -380.62194 202.08106 673.67901 -328.73193 261.2961 -380.62194 0 164200 -380.62229 -380.62229 -2.5343008 -7.4781633 2.9295783 -3.0543174 -380.62229 0 164300 -380.62229 -380.62229 0.017162398 0.469712 -0.32493451 -0.093290288 -380.62229 0 164400 -380.62229 -380.62229 0.0040714712 0.033275984 -0.040234107 0.019172537 -380.62229 0 164500 -380.62229 -380.62229 -0.019812241 -0.021385901 -0.018602231 -0.01944859 -380.62229 0 164600 -380.62229 -380.62229 3.2512993e-09 -6.542294e-08 -6.8209205e-08 1.4338604e-07 -380.62229 0 164700 -380.62229 -380.62229 -1.5284542e-08 1.0529506e-08 -2.4670507e-08 -3.1712625e-08 -380.62229 0 164747 -380.62229 -380.62229 6.4964373e-09 -3.9544402e-09 2.170205e-08 1.7417023e-09 -380.62229 0 Loop time of 0.673897 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.621939604 -380.622293846 -380.622293846 Force two-norm initial, final = 0.693994 1.98722e-11 Force max component initial, final = 0.587917 1.89485e-11 Final line search alpha, max atom move = 1 1.89485e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57988 | 0.57988 | 0.57988 | 0.0 | 86.05 Neigh | 0.014313 | 0.014313 | 0.014313 | 0.0 | 2.12 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.0597 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164747 -380.56693 -380.56693 255.91287 614.24518 -268.7593 422.25274 -380.56693 0 164800 -380.56754 -380.56754 4.10474 3.615431 3.5414807 5.1573082 -380.56754 0 164900 -380.56755 -380.56755 2.8965987 2.7331766 2.4267922 3.5298274 -380.56755 0 165000 -380.56755 -380.56755 0.019225609 -0.0050796707 -0.058471039 0.12122754 -380.56755 0 165100 -380.56755 -380.56755 0.010242545 -0.41931832 0.28331991 0.16672605 -380.56755 0 165200 -380.56755 -380.56755 -0.001605902 -0.0049833199 -0.0028581144 0.0030237283 -380.56755 0 165300 -380.56755 -380.56755 -1.2940523e-06 -5.1418769e-07 -1.5684628e-06 -1.7995066e-06 -380.56755 0 165400 -380.56755 -380.56755 -9.8033663e-09 1.1148465e-07 -6.4951347e-08 -7.5943407e-08 -380.56755 0 165460 -380.56755 -380.56755 -3.7958338e-09 -6.697762e-09 -3.4923705e-09 -1.1973689e-09 -380.56755 0 Loop time of 0.86651 on 1 procs for 713 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 = -380.566926072 -380.567549341 -380.567549341 Force two-norm initial, final = 0.694864 7.11272e-12 Force max component initial, final = 0.536121 5.84492e-12 Final line search alpha, max atom move = 1 5.84492e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74748 | 0.74748 | 0.74748 | 0.0 | 86.26 Neigh | 0.016111 | 0.016111 | 0.016111 | 0.0 | 1.86 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 2.52 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.09 Other | | 0.0802 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165460 -380.48553 -380.48553 232.9718 419.68596 -246.16609 525.39554 -380.48553 0 165500 -380.48635 -380.48635 6.4428579 5.1734284 -5.9694748 20.12462 -380.48635 0 165600 -380.48643 -380.48643 -0.13075505 -1.4750212 -2.7801787 3.8629347 -380.48643 0 165700 -380.48644 -380.48644 0.17577371 2.428667 -0.38917906 -1.5121668 -380.48644 0 165800 -380.48644 -380.48644 -0.49597079 -1.1670113 -0.41599341 0.095092374 -380.48644 0 165900 -380.48644 -380.48644 0.071932759 -0.028590105 0.20420271 0.040185671 -380.48644 0 166000 -380.48644 -380.48644 0.0028694642 0.0057284527 0.0015326833 0.0013472567 -380.48644 0 166100 -380.48644 -380.48644 1.5675421e-06 0.0025617058 -0.0022815088 -0.00027549438 -380.48644 0 166200 -380.48644 -380.48644 4.1131546e-07 3.6281634e-05 -6.8291066e-05 3.3243378e-05 -380.48644 0 166274 -380.48644 -380.48644 -2.8575944e-08 8.9562266e-09 -9.1250806e-08 -3.4332511e-09 -380.48644 0 Loop time of 1.09079 on 1 procs for 814 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 = -380.48552875 -380.48643798 -380.48643798 Force two-norm initial, final = 0.63133 8.62374e-11 Force max component initial, final = 0.458655 7.96942e-11 Final line search alpha, max atom move = 1 7.96942e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87361 | 0.87361 | 0.87361 | 0.0 | 80.09 Neigh | 0.07708 | 0.07708 | 0.07708 | 0.0 | 7.07 Comm | 0.030906 | 0.030906 | 0.030906 | 0.0 | 2.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.09 Other | | 0.108 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166274 -380.37897 -380.37897 163.87639 159.46233 -241.39082 573.55766 -380.37897 0 166300 -380.37995 -380.37995 74.337564 -27.010728 22.379871 227.64355 -380.37995 0 166400 -380.3801 -380.3801 4.5598649 5.695778 3.9045058 4.0793108 -380.3801 0 166500 -380.3801 -380.3801 1.5238848 1.4627144 1.4317558 1.6771842 -380.3801 0 166600 -380.3801 -380.3801 -0.93542553 -1.1819219 -0.39973361 -1.2246211 -380.3801 0 166700 -380.3801 -380.3801 0.070380513 0.011835388 0.090626682 0.10867947 -380.3801 0 166800 -380.3801 -380.3801 4.8869605e-06 8.2893376e-06 1.3416665e-06 5.0298774e-06 -380.3801 0 166900 -380.3801 -380.3801 -1.0317757e-06 -1.6891289e-06 -3.9836642e-07 -1.0078317e-06 -380.3801 0 167000 -380.3801 -380.3801 -4.0726167e-08 -5.0380729e-08 -3.2244421e-08 -3.9553351e-08 -380.3801 0 167063 -380.3801 -380.3801 8.6106295e-10 2.525078e-09 3.4035227e-09 -3.3454119e-09 -380.3801 0 Loop time of 1.05804 on 1 procs for 789 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 = -380.378966785 -380.380102247 -380.380102247 Force two-norm initial, final = 0.570129 5.19192e-12 Force max component initial, final = 0.500786 2.9727e-12 Final line search alpha, max atom move = 1 2.9727e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91374 | 0.91374 | 0.91374 | 0.0 | 86.36 Neigh | 0.030042 | 0.030042 | 0.030042 | 0.0 | 2.84 Comm | 0.040169 | 0.040169 | 0.040169 | 0.0 | 3.80 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.08 Other | | 0.07307 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167063 -380.25018 -380.25018 110.21918 -70.530432 -206.13384 607.3218 -380.25018 0 167100 -380.25159 -380.25159 -3.042605 -6.1783091 1.3569244 -4.3064303 -380.25159 0 167200 -380.25167 -380.25167 -3.2937523 -0.76497036 -2.5041219 -6.6121645 -380.25167 0 167300 -380.25167 -380.25167 0.9157817 3.0337498 1.1337585 -1.4201632 -380.25167 0 167400 -380.25167 -380.25167 1.896341 2.028403 1.2308027 2.4298172 -380.25167 0 167500 -380.25167 -380.25167 0.098358883 0.10598691 0.13409676 0.054992975 -380.25167 0 167600 -380.25167 -380.25167 -0.050944995 -0.07196433 -0.03919021 -0.041680445 -380.25167 0 167700 -380.25167 -380.25167 0.0011408417 0.0010928902 0.0016178726 0.00071176217 -380.25167 0 167800 -380.25167 -380.25167 -1.4085392e-05 -1.4690958e-05 -1.1443897e-05 -1.612132e-05 -380.25167 0 167900 -380.25167 -380.25167 -2.6504085e-09 -8.5552141e-09 2.2985128e-09 -1.6945244e-09 -380.25167 0 167983 -380.25167 -380.25167 -1.0111921e-09 -1.0728933e-09 -1.1355848e-09 -8.2509828e-10 -380.25167 0 Loop time of 1.13118 on 1 procs for 920 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 = -380.250175079 -380.25167228 -380.25167228 Force two-norm initial, final = 0.576247 2.1005e-12 Force max component initial, final = 0.530341 9.91882e-13 Final line search alpha, max atom move = 1 9.91882e-13 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91758 | 0.91758 | 0.91758 | 0.0 | 81.12 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 3.03 Comm | 0.051195 | 0.051195 | 0.051195 | 0.0 | 4.53 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.08 Other | | 0.127 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 69 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 : 167983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167983 -380.10442 -380.10442 58.487679 -274.97073 -181.08949 631.52325 -380.10442 0 168000 -380.1062 -380.1062 -254.50496 -210.06215 -175.03429 -378.41843 -380.1062 0 168100 -380.10652 -380.10652 6.2694508 3.4724069 3.6667274 11.669218 -380.10652 0 168200 -380.10653 -380.10653 -0.06162914 -0.09120362 0.0011689833 -0.094852784 -380.10653 0 168300 -380.10653 -380.10653 -0.15789364 -0.20114352 -0.25065848 -0.021878903 -380.10653 0 168400 -380.10653 -380.10653 -0.013509109 -0.016984765 -0.02363615 9.3588693e-05 -380.10653 0 168500 -380.10653 -380.10653 1.9205127e-08 2.8464034e-07 1.2146783e-07 -3.4849279e-07 -380.10653 0 168594 -380.10653 -380.10653 4.1835212e-09 1.0352458e-09 4.770673e-09 6.7446448e-09 -380.10653 0 Loop time of 0.672831 on 1 procs for 611 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 = -380.104416901 -380.106530157 -380.106530157 Force two-norm initial, final = 0.638801 9.09932e-12 Force max component initial, final = 0.551542 5.88883e-12 Final line search alpha, max atom move = 1 5.88883e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56049 | 0.56049 | 0.56049 | 0.0 | 83.30 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 3.24 Comm | 0.017858 | 0.017858 | 0.017858 | 0.0 | 2.65 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.08 Other | | 0.07201 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168594 -379.94794 -379.94794 10.01387 -432.88816 -174.97402 637.90378 -379.94794 0 168600 -379.94986 -379.94986 -47.677634 -7.6087754 -58.191591 -77.232535 -379.94986 0 168700 -379.95082 -379.95082 1.1315809 1.2148718 0.97038201 1.2094888 -379.95082 0 168800 -379.95082 -379.95082 -0.020917012 -0.18551458 0.81137082 -0.68860728 -379.95082 0 168900 -379.95082 -379.95082 -0.00047598842 -0.0039961822 0.0022850016 0.00028321534 -379.95082 0 169000 -379.95082 -379.95082 -0.00072086912 0.0010681112 -0.0025481545 -0.00068256407 -379.95082 0 169100 -379.95082 -379.95082 -2.0946479e-07 3.5168452e-07 -1.6176584e-07 -8.1831305e-07 -379.95082 0 169179 -379.95082 -379.95082 -1.7322212e-10 1.059708e-08 -5.3216213e-09 -5.795125e-09 -379.95082 0 Loop time of 0.71368 on 1 procs for 585 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 = -379.947943945 -379.950819999 -379.950819999 Force two-norm initial, final = 0.711176 1.38475e-11 Force max component initial, final = 0.557181 9.26035e-12 Final line search alpha, max atom move = 1 9.26035e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54576 | 0.54576 | 0.54576 | 0.0 | 76.47 Neigh | 0.028944 | 0.028944 | 0.028944 | 0.0 | 4.06 Comm | 0.062852 | 0.062852 | 0.062852 | 0.0 | 8.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.07544 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169179 -379.78834 -379.78834 21.226794 -436.55605 -129.49577 629.7322 -379.78834 0 169200 -379.79155 -379.79155 -218.51808 -216.36132 -189.42508 -249.76783 -379.79155 0 169300 -379.79188 -379.79188 0.99270586 37.128455 -8.6516119 -25.498725 -379.79188 0 169400 -379.7919 -379.7919 0.63950013 0.066017602 -0.055430953 1.9079138 -379.7919 0 169500 -379.7919 -379.7919 0.18865872 0.20783956 0.62196842 -0.26383182 -379.7919 0 169600 -379.7919 -379.7919 -0.9578661 -0.41298982 -1.7039107 -0.75669775 -379.7919 0 169700 -379.7919 -379.7919 -0.017107268 -0.01593994 -0.018970117 -0.016411749 -379.7919 0 169758 -379.7919 -379.7919 0.0012608856 0.0027022616 0.0016363221 -0.00055592678 -379.7919 0 Loop time of 0.730975 on 1 procs for 579 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 = -379.78833827 -379.791901555 -379.791901555 Force two-norm initial, final = 0.704774 4.08814e-06 Force max component initial, final = 0.550114 2.36186e-06 Final line search alpha, max atom move = 1 2.36186e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61616 | 0.61616 | 0.61616 | 0.0 | 84.29 Neigh | 0.039839 | 0.039839 | 0.039839 | 0.0 | 5.45 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 2.67 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.08 Other | | 0.05474 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169758 -379.63434 -379.63434 70.074477 -344.04352 -64.001357 618.26831 -379.63434 0 169800 -379.63815 -379.63815 -13.675901 -46.50887 -22.963953 28.445119 -379.63815 0 169900 -379.63837 -379.63837 -19.271821 -1.8087154 -15.606035 -40.400713 -379.63837 0 170000 -379.63839 -379.63839 -2.8847769 -5.6509946 -6.7787675 3.7754314 -379.63839 0 170100 -379.63839 -379.63839 2.6468206 2.340914 2.6439657 2.9555822 -379.63839 0 170200 -379.63839 -379.63839 -0.015524259 -0.0057219852 -0.0052339286 -0.035616863 -379.63839 0 170300 -379.63839 -379.63839 -0.0092197077 -0.019337001 -0.010064915 0.0017427933 -379.63839 0 170400 -379.63839 -379.63839 -0.00016157464 -0.00010154669 -0.00014043595 -0.00024274127 -379.63839 0 170435 -379.63839 -379.63839 0.00011388156 0.00021678269 4.0226906e-05 8.4635101e-05 -379.63839 0 Loop time of 0.796534 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.634339594 -379.638390365 -379.638390365 Force two-norm initial, final = 0.651719 2.07051e-07 Force max component initial, final = 0.540203 1.89518e-07 Final line search alpha, max atom move = 1 1.89518e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60328 | 0.60328 | 0.60328 | 0.0 | 75.74 Neigh | 0.10488 | 0.10488 | 0.10488 | 0.0 | 13.17 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 3.33 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.06098 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 225 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 : 170435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170435 -379.49453 -379.49453 125.91462 -230.56789 -6.7860772 615.09782 -379.49453 0 170500 -379.49874 -379.49874 -2.1854119 -4.1280126 -2.7749395 0.34671641 -379.49874 0 170600 -379.49881 -379.49881 -5.2997716 -0.69475443 -4.8119634 -10.392597 -379.49881 0 170700 -379.49883 -379.49883 0.24321626 0.17216547 0.22472743 0.33275587 -379.49883 0 170800 -379.49883 -379.49883 -0.022492584 -0.023741555 -0.022605164 -0.021131033 -379.49883 0 170900 -379.49883 -379.49883 1.2705845e-05 2.7652002e-05 3.7513987e-08 1.0428018e-05 -379.49883 0 171000 -379.49883 -379.49883 -9.090909e-08 -3.163179e-06 2.8635206e-06 2.6931124e-08 -379.49883 0 171082 -379.49883 -379.49883 -2.0354086e-08 -1.216836e-08 -7.7326125e-09 -4.1161285e-08 -379.49883 0 Loop time of 0.678877 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.494534143 -379.498825087 -379.498825087 Force two-norm initial, final = 0.606567 3.88854e-11 Force max component initial, final = 0.537585 3.59709e-11 Final line search alpha, max atom move = 1 3.59709e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55799 | 0.55799 | 0.55799 | 0.0 | 82.19 Neigh | 0.043661 | 0.043661 | 0.043661 | 0.0 | 6.43 Comm | 0.020912 | 0.020912 | 0.020912 | 0.0 | 3.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.05559 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 171082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171082 -379.37649 -379.37649 168.56307 -146.76935 29.395728 623.06282 -379.37649 0 171100 -379.38008 -379.38008 -36.801833 281.51286 -305.51282 -86.405544 -379.38008 0 171200 -379.38073 -379.38073 8.302362 24.019082 13.874153 -12.986149 -379.38073 0 171300 -379.38074 -379.38074 4.7353786 9.9136831 6.0776302 -1.7851775 -379.38074 0 171400 -379.38074 -379.38074 -0.57624904 -1.0154425 -1.033165 0.31986038 -379.38074 0 171500 -379.38074 -379.38074 0.0011517913 -0.0027539268 0.0063942284 -0.00018492763 -379.38074 0 171600 -379.38074 -379.38074 -4.9640486e-05 -0.00015890939 7.0207963e-05 -6.0220028e-05 -379.38074 0 171700 -379.38074 -379.38074 2.471742e-08 4.6119621e-07 -5.5135536e-07 1.6431141e-07 -379.38074 0 171800 -379.38074 -379.38074 -6.04345e-10 -1.2850123e-09 4.45642e-10 -9.7366475e-10 -379.38074 0 171845 -379.38074 -379.38074 -6.0399513e-09 -5.9889032e-09 -4.2574492e-09 -7.8735014e-09 -379.38074 0 Loop time of 1.1192 on 1 procs for 763 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 = -379.376489836 -379.380744375 -379.380744375 Force two-norm initial, final = 0.588474 9.56726e-12 Force max component initial, final = 0.544756 6.88366e-12 Final line search alpha, max atom move = 1 6.88366e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96871 | 0.96871 | 0.96871 | 0.0 | 86.55 Neigh | 0.0425 | 0.0425 | 0.0425 | 0.0 | 3.80 Comm | 0.024764 | 0.024764 | 0.024764 | 0.0 | 2.21 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.06 Other | | 0.08234 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 91 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 : 171845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171845 -379.28541 -379.28541 170.43785 -146.77679 41.712697 616.37763 -379.28541 0 171900 -379.28889 -379.28889 69.17627 38.145405 87.17925 82.204156 -379.28889 0 172000 -379.28907 -379.28907 0.18627475 -2.0661172 -6.1601307 8.7850722 -379.28907 0 172100 -379.28908 -379.28908 0.58154285 2.7925586 1.5274079 -2.5753379 -379.28908 0 172200 -379.28908 -379.28908 -0.067960733 -0.04210383 -0.048189782 -0.11358859 -379.28908 0 172300 -379.28908 -379.28908 -1.1134762e-05 7.9838817e-05 -7.1979598e-05 -4.1263506e-05 -379.28908 0 172400 -379.28908 -379.28908 -9.0668354e-10 1.002258e-06 -1.9002908e-06 8.9531279e-07 -379.28908 0 172500 -379.28908 -379.28908 2.1263999e-10 2.8233159e-09 -1.0915905e-08 8.7305094e-09 -379.28908 0 172600 -379.28908 -379.28908 5.9899304e-11 -1.4331761e-08 4.8236195e-09 9.6878398e-09 -379.28908 0 172659 -379.28908 -379.28908 1.158726e-08 1.3835901e-08 8.1123408e-09 1.2813539e-08 -379.28908 0 Loop time of 1.83924 on 1 procs for 814 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 = -379.285412724 -379.289079459 -379.289079459 Force two-norm initial, final = 0.575345 1.82821e-11 Force max component initial, final = 0.539167 1.21104e-11 Final line search alpha, max atom move = 1 1.21104e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 80.14 Neigh | 0.081389 | 0.081389 | 0.081389 | 0.0 | 4.43 Comm | 0.079903 | 0.079903 | 0.079903 | 0.0 | 4.34 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.05 Other | | 0.203 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 172659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172659 -379.2209 -379.2209 72.80662 -328.69815 24.019283 523.09873 -379.2209 0 172700 -379.22283 -379.22283 -36.202783 -63.038583 56.701634 -102.2714 -379.22283 0 172800 -379.22303 -379.22303 2.8275825 4.3300625 1.6206658 2.5320191 -379.22303 0 172900 -379.22304 -379.22304 1.5894179 4.3808159 -0.036745181 0.42418302 -379.22304 0 173000 -379.22304 -379.22304 0.78975134 0.89611804 0.50796292 0.96517304 -379.22304 0 173022 -379.22304 -379.22304 -0.011102655 0.052517043 -0.082993446 -0.0028315638 -379.22304 0 Loop time of 0.604344 on 1 procs for 363 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 = -379.220904598 -379.223036689 -379.223036689 Force two-norm initial, final = 0.550382 0.000120954 Force max component initial, final = 0.457796 7.26509e-05 Final line search alpha, max atom move = 1 7.26509e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42883 | 0.42883 | 0.42883 | 0.0 | 70.96 Neigh | 0.10218 | 0.10218 | 0.10218 | 0.0 | 16.91 Comm | 0.012915 | 0.012915 | 0.012915 | 0.0 | 2.14 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.05995 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 173022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173022 -379.17728 -379.17728 -31.179476 -446.71754 -20.263943 373.44305 -379.17728 0 173100 -379.17813 -379.17813 30.245763 44.860299 31.969658 13.907332 -379.17813 0 173200 -379.17813 -379.17813 0.3827358 -1.8370978 -1.450423 4.4357282 -379.17813 0 173300 -379.17813 -379.17813 -0.85712639 -0.89848424 -1.3509437 -0.32195121 -379.17813 0 173400 -379.17813 -379.17813 0.16798478 0.25748935 0.25601216 -0.0095471644 -379.17813 0 173500 -379.17813 -379.17813 0.0050359152 0.0098739172 0.018818679 -0.01358485 -379.17813 0 173600 -379.17813 -379.17813 2.8219667e-05 3.2134205e-05 2.8875583e-05 2.3649213e-05 -379.17813 0 173700 -379.17813 -379.17813 9.8432531e-07 3.3933211e-06 -1.2674544e-06 8.2710929e-07 -379.17813 0 173783 -379.17813 -379.17813 1.0724255e-08 -2.5126841e-08 -4.0984696e-08 9.82843e-08 -379.17813 0 Loop time of 0.860018 on 1 procs for 761 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 = -379.177277611 -379.178134689 -379.178134689 Force two-norm initial, final = 0.512835 1.88776e-10 Force max component initial, final = 0.391079 8.60243e-11 Final line search alpha, max atom move = 1 8.60243e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72746 | 0.72746 | 0.72746 | 0.0 | 84.59 Neigh | 0.024761 | 0.024761 | 0.024761 | 0.0 | 2.88 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 2.65 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.08 Other | | 0.08413 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 47 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 : 173783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173783 -379.1533 -379.1533 -31.294712 -291.24586 -36.5341 233.89582 -379.1533 0 173800 -379.1535 -379.1535 -43.651201 -57.671929 -31.594153 -41.687523 -379.1535 0 173900 -379.15358 -379.15358 -10.854243 -18.470748 -5.9942461 -8.0977365 -379.15358 0 174000 -379.15359 -379.15359 -0.091653055 -0.5070882 -1.6588512 1.8909802 -379.15359 0 174100 -379.15359 -379.15359 -0.63770772 -0.99023775 -0.23684845 -0.68603696 -379.15359 0 174200 -379.15359 -379.15359 0.0043483781 0.0053261918 0.062976596 -0.055257654 -379.15359 0 174300 -379.15359 -379.15359 0.012136523 0.013471635 -0.0088274019 0.031765336 -379.15359 0 174400 -379.15359 -379.15359 -0.00043945447 0.00017267692 -0.00065483953 -0.00083620079 -379.15359 0 Loop time of 0.77212 on 1 procs for 617 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 = -379.153302432 -379.153594059 -379.153594059 Force two-norm initial, final = 0.329807 1.05895e-06 Force max component initial, final = 0.255008 7.32047e-07 Final line search alpha, max atom move = 1 7.32047e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65127 | 0.65127 | 0.65127 | 0.0 | 84.35 Neigh | 0.027662 | 0.027662 | 0.027662 | 0.0 | 3.58 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 2.59 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.08 Other | | 0.07244 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174400 -379.15054 -379.15054 15.57504 -14.177937 -15.15345 76.056506 -379.15054 0 174500 -379.15059 -379.15059 2.1734226 1.3916055 -1.4955258 6.6241879 -379.15059 0 174600 -379.1506 -379.1506 -0.39803079 -0.56877048 0.47178758 -1.0971095 -379.1506 0 174700 -379.1506 -379.1506 -0.22940033 -0.33080124 -0.042160591 -0.31523917 -379.1506 0 174800 -379.1506 -379.1506 -0.0056142999 -0.0086466259 -0.0030155985 -0.0051806754 -379.1506 0 174900 -379.1506 -379.1506 -8.5417185e-06 -2.5687381e-05 4.3913871e-08 1.8311818e-08 -379.1506 0 174978 -379.1506 -379.1506 -1.0412926e-06 4.3620256e-06 -6.4026461e-06 -1.0832573e-06 -379.1506 0 Loop time of 1.25006 on 1 procs for 578 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 = -379.150544418 -379.150600526 -379.150600526 Force two-norm initial, final = 0.0701093 7.26464e-09 Force max component initial, final = 0.0665979 5.60667e-09 Final line search alpha, max atom move = 1 5.60667e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 84.91 Neigh | 0.078489 | 0.078489 | 0.078489 | 0.0 | 6.28 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 1.53 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.09043 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 174978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174978 -379.16924 -379.16924 54.52994 264.55401 14.545236 -115.50942 -379.16924 0 175000 -379.16933 -379.16933 -56.575224 -62.197469 -45.641974 -61.886229 -379.16933 0 175100 -379.16936 -379.16936 9.0241848 13.240047 15.008157 -1.1756496 -379.16936 0 175200 -379.16936 -379.16936 -0.095278965 -1.6822831 -0.34917978 1.745626 -379.16936 0 175280 -379.16936 -379.16936 -0.030070585 -0.034923174 -0.049491102 -0.0057974794 -379.16936 0 Loop time of 0.650408 on 1 procs for 302 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 = -379.169238889 -379.169362604 -379.169362604 Force two-norm initial, final = 0.253755 7.01414e-05 Force max component initial, final = 0.231662 4.33394e-05 Final line search alpha, max atom move = 1 4.33394e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52248 | 0.52248 | 0.52248 | 0.0 | 80.33 Neigh | 0.047099 | 0.047099 | 0.047099 | 0.0 | 7.24 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 3.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.05 Other | | 0.05466 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175280 -379.20838 -379.20838 40.339318 437.45911 22.029936 -338.4711 -379.20838 0 175300 -379.20891 -379.20891 138.39914 136.96602 173.99079 104.2406 -379.20891 0 175400 -379.20904 -379.20904 3.4284498 4.2668102 3.0658673 2.9526719 -379.20904 0 175500 -379.20904 -379.20904 1.4197358 1.3839682 2.1298757 0.74536362 -379.20904 0 175600 -379.20904 -379.20904 -0.40411916 -0.11712718 -0.37549615 -0.71973414 -379.20904 0 175700 -379.20904 -379.20904 -0.06122628 0.0047465173 -0.16994904 -0.018476314 -379.20904 0 175761 -379.20904 -379.20904 -0.0006384002 -0.00069886254 -0.0010480074 -0.00016833062 -379.20904 0 Loop time of 0.996156 on 1 procs for 481 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 = -379.208382034 -379.209042906 -379.209042906 Force two-norm initial, final = 0.486824 1.94644e-06 Force max component initial, final = 0.383069 9.17669e-07 Final line search alpha, max atom move = 1 9.17669e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84135 | 0.84135 | 0.84135 | 0.0 | 84.46 Neigh | 0.038281 | 0.038281 | 0.038281 | 0.0 | 3.84 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 2.15 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.09457 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175761 -379.26843 -379.26843 -80.45793 370.62975 -9.4790881 -602.52445 -379.26843 0 175800 -379.27049 -379.27049 15.330994 14.801307 0.33721592 30.854459 -379.27049 0 175900 -379.27067 -379.27067 -1.6620829 -0.55975517 -9.1303821 4.7038886 -379.27067 0 176000 -379.27067 -379.27067 -2.6486554 -1.5273183 -1.9873441 -4.4313037 -379.27067 0 176100 -379.27067 -379.27067 -0.069461396 -0.11866295 -0.13316804 0.043446806 -379.27067 0 176200 -379.27067 -379.27067 0.12559734 -0.044693077 0.11560415 0.30588093 -379.27067 0 176300 -379.27067 -379.27067 0.022967053 0.068273523 -0.042899727 0.043527363 -379.27067 0 176400 -379.27067 -379.27067 0.0085069281 0.016128554 0.0031943119 0.0061979185 -379.27067 0 176500 -379.27067 -379.27067 0.004313347 0.0041688832 0.0039453246 0.0048258332 -379.27067 0 176600 -379.27067 -379.27067 7.0364655e-08 -7.4329539e-08 -6.6042963e-08 3.5146647e-07 -379.27067 0 176700 -379.27067 -379.27067 -7.6139787e-09 -1.3932834e-09 -1.3204534e-08 -8.2441192e-09 -379.27067 0 176800 -379.27067 -379.27067 -6.7135875e-09 -1.111692e-08 -9.283645e-09 2.5980246e-10 -379.27067 0 176819 -379.27067 -379.27067 -2.0445145e-09 -1.8090454e-09 -2.3181921e-09 -2.0063061e-09 -379.27067 0 Loop time of 1.73438 on 1 procs for 1058 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 = -379.268427622 -379.270671989 -379.270671989 Force two-norm initial, final = 0.626195 3.85217e-12 Force max component initial, final = 0.527559 2.02921e-12 Final line search alpha, max atom move = 1 2.02921e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4058 | 1.4058 | 1.4058 | 0.0 | 81.05 Neigh | 0.14805 | 0.14805 | 0.14805 | 0.0 | 8.54 Comm | 0.036698 | 0.036698 | 0.036698 | 0.0 | 2.12 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.07 Other | | 0.1425 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176819 -379.35582 -379.35582 -267.60455 102.25052 -40.180675 -864.88349 -379.35582 0 176900 -379.36062 -379.36062 -4.8804024 6.5847396 33.00044 -54.226386 -379.36062 0 177000 -379.36075 -379.36075 7.524569 10.210115 4.5735563 7.7900353 -379.36075 0 177100 -379.36076 -379.36076 -0.41145028 -1.0205397 1.7398127 -1.9536239 -379.36076 0 177200 -379.36076 -379.36076 -0.65533807 0.48535665 -1.6939943 -0.75737654 -379.36076 0 177300 -379.36076 -379.36076 -1.0281817 -1.1088109 -1.6060162 -0.36971811 -379.36076 0 177400 -379.36076 -379.36076 -0.15812244 -0.2620705 0.015020494 -0.22731732 -379.36076 0 177500 -379.36076 -379.36076 -0.10023988 -0.04108023 -0.32367111 0.064031715 -379.36076 0 177600 -379.36076 -379.36076 -4.441301e-05 -0.00031147247 3.1495289e-05 0.00014673815 -379.36076 0 177700 -379.36076 -379.36076 1.7675448e-08 7.0185988e-08 2.0812278e-07 -2.2528243e-07 -379.36076 0 177800 -379.36076 -379.36076 1.7480538e-09 -1.3376671e-09 3.1171376e-09 3.4646908e-09 -379.36076 0 177831 -379.36076 -379.36076 1.1665785e-08 1.1676913e-08 1.3337936e-08 9.9825068e-09 -379.36076 0 Loop time of 1.30951 on 1 procs for 1012 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 = -379.355815717 -379.360757118 -379.360757118 Force two-norm initial, final = 0.778179 2.00564e-11 Force max component initial, final = 0.75703 1.16681e-11 Final line search alpha, max atom move = 1 1.16681e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 83.17 Neigh | 0.054604 | 0.054604 | 0.054604 | 0.0 | 4.17 Comm | 0.047484 | 0.047484 | 0.047484 | 0.0 | 3.63 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.08 Other | | 0.117 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 177831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177831 -379.47746 -379.47746 -331.66455 13.70876 -38.921893 -969.78051 -379.47746 0 177900 -379.48326 -379.48326 27.103354 -111.56447 125.38144 67.493096 -379.48326 0 178000 -379.48355 -379.48355 -2.3904194 -3.6514581 -3.4697046 -0.050095606 -379.48355 0 178100 -379.48355 -379.48355 0.20675874 0.66668505 -1.0979592 1.0515504 -379.48355 0 178200 -379.48355 -379.48355 0.068610938 0.018038334 0.10956406 0.078230423 -379.48355 0 178300 -379.48355 -379.48355 -0.0075313597 0.14049252 -0.075627471 -0.087459124 -379.48355 0 178346 -379.48355 -379.48355 0.0032345155 0.027528756 0.10083947 -0.11866468 -379.48355 0 Loop time of 0.681419 on 1 procs for 515 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 = -379.477456723 -379.483554507 -379.483554507 Force two-norm initial, final = 0.871074 0.000149311 Force max component initial, final = 0.84836 0.000103814 Final line search alpha, max atom move = 1 0.000103814 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53229 | 0.53229 | 0.53229 | 0.0 | 78.11 Neigh | 0.062351 | 0.062351 | 0.062351 | 0.0 | 9.15 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 2.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.16 Other | | 0.06534 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 178346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178346 -379.62854 -379.62854 -275.83288 107.86127 -8.4543454 -926.90557 -379.62854 0 178400 -379.63382 -379.63382 -83.406817 -17.700958 -59.328203 -173.19129 -379.63382 0 178500 -379.634 -379.634 0.99143086 12.112881 3.4144322 -12.55302 -379.634 0 178600 -379.63402 -379.63402 -4.2960054 -8.311045 -3.5091746 -1.0677967 -379.63402 0 178700 -379.63403 -379.63403 -3.0084069 -9.9961189 -4.3903772 5.3612752 -379.63403 0 178800 -379.63403 -379.63403 -0.13974762 0.0147816 -0.19388971 -0.24013475 -379.63403 0 178900 -379.63403 -379.63403 -0.00015898098 -0.00044592505 -0.00019847781 0.00016745992 -379.63403 0 179000 -379.63403 -379.63403 -2.7048227e-06 -1.394738e-06 -8.0214866e-06 1.3017564e-06 -379.63403 0 179100 -379.63403 -379.63403 -6.7288621e-10 1.0336402e-07 -9.8015042e-09 -9.558117e-08 -379.63403 0 179200 -379.63403 -379.63403 -4.4077001e-09 -6.1186487e-09 -1.227405e-09 -5.8770465e-09 -379.63403 0 179212 -379.63403 -379.63403 4.5756587e-09 3.2551302e-09 2.13107e-09 8.3407758e-09 -379.63403 0 Loop time of 1.08347 on 1 procs for 866 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.628544626 -379.634027145 -379.634027145 Force two-norm initial, final = 0.843071 8.30619e-12 Force max component initial, final = 0.810393 7.29317e-12 Final line search alpha, max atom move = 1 7.29317e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8592 | 0.8592 | 0.8592 | 0.0 | 79.30 Neigh | 0.087353 | 0.087353 | 0.087353 | 0.0 | 8.06 Comm | 0.033068 | 0.033068 | 0.033068 | 0.0 | 3.05 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.09 Other | | 0.1027 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179212 -379.79722 -379.79722 -171.33124 271.33285 40.915481 -826.24205 -379.79722 0 179300 -379.80151 -379.80151 -6.4101507 -37.677601 -8.2265495 26.673699 -379.80151 0 179400 -379.80167 -379.80167 1.2167903 3.0192158 9.6483745 -9.0172194 -379.80167 0 179500 -379.80167 -379.80167 -0.77791562 0.1743023 -1.2793999 -1.2286492 -379.80167 0 179600 -379.80167 -379.80167 0.0010504961 -0.0016389158 0.0031236554 0.0016667486 -379.80167 0 179700 -379.80167 -379.80167 -2.3733194e-05 -2.526154e-05 -1.7146636e-05 -2.8791405e-05 -379.80167 0 179800 -379.80167 -379.80167 -8.8461552e-07 -8.772814e-07 -1.2516463e-06 -5.249189e-07 -379.80167 0 179900 -379.80167 -379.80167 6.8224152e-09 1.0927077e-08 -2.0584289e-09 1.1598597e-08 -379.80167 0 179943 -379.80167 -379.80167 -1.3622102e-10 2.3409314e-09 -1.291072e-09 -1.4585224e-09 -379.80167 0 Loop time of 1.02 on 1 procs for 731 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 = -379.797217874 -379.801668262 -379.801668262 Force two-norm initial, final = 0.790078 5.3852e-12 Force max component initial, final = 0.722091 2.04487e-12 Final line search alpha, max atom move = 1 2.04487e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83111 | 0.83111 | 0.83111 | 0.0 | 81.48 Neigh | 0.051487 | 0.051487 | 0.051487 | 0.0 | 5.05 Comm | 0.041777 | 0.041777 | 0.041777 | 0.0 | 4.10 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.08 Other | | 0.0947 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 107 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 : 179943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179943 -379.97094 -379.97094 -74.788698 417.99682 98.138662 -740.50157 -379.97094 0 180000 -379.97441 -379.97441 2.7230852 33.945144 -21.419869 -4.3560189 -379.97441 0 180100 -379.9745 -379.9745 -1.9895104 1.7601945 -2.7857407 -4.9429849 -379.9745 0 180200 -379.9745 -379.9745 -0.40722808 -1.0373923 -0.060132616 -0.12415932 -379.9745 0 180300 -379.9745 -379.9745 0.0081013611 0.056374751 0.038155263 -0.070225931 -379.9745 0 180400 -379.9745 -379.9745 0.005463614 0.0037248615 0.030777849 -0.018111868 -379.9745 0 180500 -379.9745 -379.9745 0.00042174202 0.0003726207 -4.4043123e-06 0.00089700968 -379.9745 0 180534 -379.9745 -379.9745 4.807333e-06 2.0340774e-05 -4.5016732e-05 3.9097957e-05 -379.9745 0 Loop time of 0.680556 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.970939299 -379.974499715 -379.974499715 Force two-norm initial, final = 0.774602 1.70391e-07 Force max component initial, final = 0.647008 3.93307e-08 Final line search alpha, max atom move = 1 3.93307e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55167 | 0.55167 | 0.55167 | 0.0 | 81.06 Neigh | 0.045081 | 0.045081 | 0.045081 | 0.0 | 6.62 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 3.18 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.0614 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180534 -380.13867 -380.13867 -42.833921 462.14187 143.5225 -734.16613 -380.13867 0 180600 -380.14168 -380.14168 7.6667271 -6.5901011 23.220611 6.3696711 -380.14168 0 180700 -380.14171 -380.14171 -0.026251265 -0.03286139 1.185337 -1.2312294 -380.14171 0 180800 -380.14171 -380.14171 -0.44188978 0.19888339 -0.94849856 -0.57605418 -380.14171 0 180900 -380.14171 -380.14171 -0.0091121915 -0.056015779 0.040207316 -0.011528111 -380.14171 0 181000 -380.14171 -380.14171 -7.8521825e-06 -1.9015608e-05 1.1562712e-05 -1.6103652e-05 -380.14171 0 181065 -380.14171 -380.14171 2.3418187e-07 1.032431e-06 1.4266975e-06 -1.7565829e-06 -380.14171 0 Loop time of 0.615444 on 1 procs for 531 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 = -380.138671183 -380.141710295 -380.141710295 Force two-norm initial, final = 0.790304 2.27541e-09 Force max component initial, final = 0.641405 1.53516e-09 Final line search alpha, max atom move = 1 1.53516e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50681 | 0.50681 | 0.50681 | 0.0 | 82.35 Neigh | 0.037585 | 0.037585 | 0.037585 | 0.0 | 6.11 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 2.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.05197 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181065 -380.29293 -380.29293 -107.20692 328.71882 147.42014 -797.75974 -380.29293 0 181100 -380.29552 -380.29552 1.4159151 8.2870481 2.9563912 -6.995694 -380.29552 0 181200 -380.29565 -380.29565 -0.34539641 -0.10358332 0.033947293 -0.96655321 -380.29565 0 181300 -380.29566 -380.29566 0.11105145 0.28582796 -0.14529409 0.19262047 -380.29566 0 181400 -380.29566 -380.29566 -0.065441698 0.16742152 0.11913799 -0.4828846 -380.29566 0 181500 -380.29566 -380.29566 -0.032220133 -0.11968539 0.12091738 -0.097892388 -380.29566 0 181600 -380.29566 -380.29566 -0.018557873 -0.01442815 -0.022656918 -0.018588553 -380.29566 0 181700 -380.29566 -380.29566 0.00029278505 -0.00244535 0.0021469394 0.0011767658 -380.29566 0 181800 -380.29566 -380.29566 -9.5015983e-07 0.00045623479 -0.00052195516 6.2869887e-05 -380.29566 0 181900 -380.29566 -380.29566 7.7697379e-09 9.1701543e-08 -9.5835028e-08 2.7442698e-08 -380.29566 0 181946 -380.29566 -380.29566 -6.016847e-09 -1.1251551e-08 -6.566491e-09 -2.3249859e-10 -380.29566 0 Loop time of 1.34089 on 1 procs for 881 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 = -380.292931371 -380.295655738 -380.295655738 Force two-norm initial, final = 0.78307 1.46771e-11 Force max component initial, final = 0.696923 9.82558e-12 Final line search alpha, max atom move = 1 9.82558e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 78.77 Neigh | 0.13376 | 0.13376 | 0.13376 | 0.0 | 9.98 Comm | 0.071601 | 0.071601 | 0.071601 | 0.0 | 5.34 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.07833 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181946 -380.42858 -380.42858 -177.0858 115.47468 149.60147 -796.33356 -380.42858 0 182000 -380.43068 -380.43068 -61.2415 -85.553267 -29.456938 -68.714294 -380.43068 0 182100 -380.43074 -380.43074 -1.0433489 -3.2921594 0.61455562 -0.4524429 -380.43074 0 182200 -380.43074 -380.43074 1.1498424 -0.046520412 1.4011191 2.0949285 -380.43074 0 182300 -380.43074 -380.43074 0.98144629 0.83581811 1.0848104 1.0237104 -380.43074 0 182400 -380.43074 -380.43074 0.00032127256 -0.0032394414 0.0009293401 0.003273919 -380.43074 0 182500 -380.43074 -380.43074 -2.1979744e-05 -6.0014282e-05 8.2261077e-06 -1.4151058e-05 -380.43074 0 182600 -380.43074 -380.43074 7.7350542e-09 4.5712868e-09 1.8794953e-08 -1.6107713e-10 -380.43074 0 182656 -380.43074 -380.43074 -8.0647572e-09 -2.4202854e-08 -4.5690542e-09 4.5776365e-09 -380.43074 0 Loop time of 0.88092 on 1 procs for 710 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 = -380.428579208 -380.430739685 -380.430739685 Force two-norm initial, final = 0.729171 2.20606e-11 Force max component initial, final = 0.695614 2.11354e-11 Final line search alpha, max atom move = 1 2.11354e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7048 | 0.7048 | 0.7048 | 0.0 | 80.01 Neigh | 0.073676 | 0.073676 | 0.073676 | 0.0 | 8.36 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 4.19 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.06469 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 73 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 : 182656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182656 -380.53999 -380.53999 -210.29592 -97.187465 176.69499 -710.39529 -380.53999 0 182700 -380.54139 -380.54139 2.6860098 7.6641343 -26.226125 26.62002 -380.54139 0 182800 -380.54153 -380.54153 -2.9152162 -13.187122 -5.274983 9.716456 -380.54153 0 182900 -380.54155 -380.54155 4.4412782 5.2910518 1.6194244 6.4133585 -380.54155 0 183000 -380.54155 -380.54155 1.997287 1.4931342 0.22465091 4.2740758 -380.54155 0 183100 -380.54155 -380.54155 0.037808051 0.091749808 -0.050334426 0.07200877 -380.54155 0 183105 -380.54155 -380.54155 -0.036737459 -0.046964873 0.010661398 -0.073908901 -380.54155 0 Loop time of 0.625661 on 1 procs for 449 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 = -380.539992194 -380.541547865 -380.541547865 Force two-norm initial, final = 0.655454 0.000140048 Force max component initial, final = 0.620466 6.45658e-05 Final line search alpha, max atom move = 1 6.45658e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42751 | 0.42751 | 0.42751 | 0.0 | 68.33 Neigh | 0.1355 | 0.1355 | 0.1355 | 0.0 | 21.66 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 3.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.07 Other | | 0.04249 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183105 -380.62395 -380.62395 -253.95987 -340.52848 178.8973 -600.24842 -380.62395 0 183200 -380.62506 -380.62506 -6.7991029 0.2475113 -24.834097 4.189277 -380.62506 0 183300 -380.62507 -380.62507 -0.35949221 0.40268351 0.35575264 -1.8369128 -380.62507 0 183400 -380.62507 -380.62507 -0.16015555 -0.10232285 -0.26810263 -0.11004118 -380.62507 0 183500 -380.62507 -380.62507 -0.51710214 -0.34835448 -0.73623417 -0.46671777 -380.62507 0 183600 -380.62507 -380.62507 -0.00086959926 -0.00069459208 -0.0011433807 -0.00077082496 -380.62507 0 183700 -380.62507 -380.62507 -2.0114356e-07 -8.5193778e-06 7.0035658e-06 9.1238132e-07 -380.62507 0 183800 -380.62507 -380.62507 -2.461581e-08 -1.5029404e-07 1.7413112e-07 -9.7684506e-08 -380.62507 0 183850 -380.62507 -380.62507 2.3493559e-08 -2.3492073e-08 2.3703133e-10 9.3735719e-08 -380.62507 0 Loop time of 1.54161 on 1 procs for 745 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 = -380.623952463 -380.625069907 -380.625069907 Force two-norm initial, final = 0.629996 8.85524e-11 Force max component initial, final = 0.524185 8.18649e-11 Final line search alpha, max atom move = 1 8.18649e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 87.26 Neigh | 0.060338 | 0.060338 | 0.060338 | 0.0 | 3.91 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 2.33 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.09915 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 183850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183850 -380.68096 -380.68096 -274.66489 -549.91595 180.63204 -454.71075 -380.68096 0 183900 -380.68164 -380.68164 -23.404795 -64.583633 15.12917 -20.759923 -380.68164 0 184000 -380.68167 -380.68167 0.16826512 -0.99756971 1.9791163 -0.47675121 -380.68167 0 184100 -380.68167 -380.68167 0.14376228 0.10962627 0.21828018 0.10338039 -380.68167 0 184150 -380.68167 -380.68167 0.068625089 0.042883011 0.10334459 0.059647664 -380.68167 0 Loop time of 0.553732 on 1 procs for 300 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 = -380.680959682 -380.681672901 -380.681672901 Force two-norm initial, final = 0.646928 0.000110772 Force max component initial, final = 0.480143 9.01903e-05 Final line search alpha, max atom move = 1 9.01903e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4302 | 0.4302 | 0.4302 | 0.0 | 77.69 Neigh | 0.048273 | 0.048273 | 0.048273 | 0.0 | 8.72 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 4.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0046737 | 0.0046737 | 0.0046737 | 0.0 | 0.84 Other | | 0.04751 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 46 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 : 184150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184150 -380.71212 -380.71212 -215.04074 -617.82231 231.24896 -258.54887 -380.71212 0 184200 -380.71244 -380.71244 9.3745788 2.5718723 11.585298 13.966566 -380.71244 0 184300 -380.71246 -380.71246 -2.6718879 3.1477997 -6.3845874 -4.7788761 -380.71246 0 184400 -380.71246 -380.71246 0.78355802 1.5917545 0.061138063 0.69778146 -380.71246 0 184500 -380.71246 -380.71246 -0.032560497 0.056745866 -0.15951081 0.0050834563 -380.71246 0 184600 -380.71246 -380.71246 0.018534359 0.067748838 -0.063982197 0.051836435 -380.71246 0 184700 -380.71246 -380.71246 0.00070625082 -0.0014202379 0.0041218356 -0.00058284522 -380.71246 0 184800 -380.71246 -380.71246 0.00012737815 0.0006582873 -0.00068847454 0.00041232168 -380.71246 0 184900 -380.71246 -380.71246 2.7669857e-06 -1.3897303e-06 1.5019866e-05 -5.329179e-06 -380.71246 0 185000 -380.71246 -380.71246 -1.8477715e-08 1.9337592e-08 -9.7301105e-08 2.2530367e-08 -380.71246 0 185003 -380.71246 -380.71246 -3.6226119e-10 -7.831681e-09 -2.0883053e-09 8.8332027e-09 -380.71246 0 Loop time of 0.956188 on 1 procs for 853 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 = -380.712116009 -380.712458359 -380.712458359 Force two-norm initial, final = 0.620079 2.3474e-11 Force max component initial, final = 0.539327 7.71035e-12 Final line search alpha, max atom move = 1 7.71035e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79215 | 0.79215 | 0.79215 | 0.0 | 82.84 Neigh | 0.027165 | 0.027165 | 0.027165 | 0.0 | 2.84 Comm | 0.027197 | 0.027197 | 0.027197 | 0.0 | 2.84 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.10 Other | | 0.1085 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185003 -380.71804 -380.71804 -94.55251 -531.44116 301.82426 -54.040635 -380.71804 0 185100 -380.7182 -380.7182 -0.99437403 -0.97686572 0.79982924 -2.8060856 -380.7182 0 185200 -380.7182 -380.7182 0.63658137 0.18465413 0.062150713 1.6629393 -380.7182 0 185300 -380.7182 -380.7182 0.039644156 0.032139334 0.036275949 0.050517184 -380.7182 0 185400 -380.7182 -380.7182 -0.0003536985 -0.0010692255 -0.0018421533 0.0018502833 -380.7182 0 185500 -380.7182 -380.7182 5.2418069e-09 5.4780095e-09 4.4176277e-09 5.8297835e-09 -380.7182 0 185527 -380.7182 -380.7182 2.9381077e-09 1.4393646e-09 -1.5999644e-08 2.3374603e-08 -380.7182 0 Loop time of 0.558723 on 1 procs for 524 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 = -380.71804301 -380.718198427 -380.718198427 Force two-norm initial, final = 0.535805 2.57409e-11 Force max component initial, final = 0.46385 2.04003e-11 Final line search alpha, max atom move = 1 2.04003e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48362 | 0.48362 | 0.48362 | 0.0 | 86.56 Neigh | 0.0052521 | 0.0052521 | 0.0052521 | 0.0 | 0.94 Comm | 0.016635 | 0.016635 | 0.016635 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.05256 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185527 -380.68102 -380.68102 218.79303 136.96317 230.69357 288.72235 -380.68102 0 185600 -380.68122 -380.68122 -2.3267587 -2.2787495 -2.4956965 -2.20583 -380.68122 0 185700 -380.68122 -380.68122 0.86388425 0.6962295 0.98199037 0.91343287 -380.68122 0 185800 -380.68122 -380.68122 -0.49967821 -0.22715576 -0.54310539 -0.72877348 -380.68122 0 185900 -380.68122 -380.68122 -0.40429371 -0.20832545 -0.3513638 -0.65319189 -380.68122 0 186000 -380.68122 -380.68122 -3.8605208e-06 3.0015782e-05 9.3082002e-07 -4.2528164e-05 -380.68122 0 186100 -380.68122 -380.68122 3.9208403e-07 5.1792867e-07 4.8531496e-07 1.7300848e-07 -380.68122 0 186200 -380.68122 -380.68122 -1.7027891e-10 8.853628e-09 -9.2129262e-09 -1.5153848e-10 -380.68122 0 186300 -380.68122 -380.68122 -2.2271318e-09 -1.7129008e-08 3.0967571e-09 7.3508553e-09 -380.68122 0 186305 -380.68122 -380.68122 7.9091406e-11 1.3359908e-09 -4.0892853e-10 -6.8978804e-10 -380.68122 0 Loop time of 0.816076 on 1 procs for 778 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 = -380.681015697 -380.681219464 -380.681219464 Force two-norm initial, final = 0.346429 2.628e-12 Force max component initial, final = 0.251985 1.16618e-12 Final line search alpha, max atom move = 1 1.16618e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68498 | 0.68498 | 0.68498 | 0.0 | 83.94 Neigh | 0.019617 | 0.019617 | 0.019617 | 0.0 | 2.40 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 2.85 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.08728 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186305 -380.65867 -380.65867 25.863095 -367.26736 314.6863 130.17034 -380.65867 0 186400 -380.65879 -380.65879 5.2288233 11.385264 2.703914 1.5972914 -380.65879 0 186500 -380.6588 -380.6588 0.0080711009 0.14284988 0.013693469 -0.13233005 -380.6588 0 186600 -380.6588 -380.6588 -0.0041401786 -0.0074115288 0.014569722 -0.019578729 -380.6588 0 186700 -380.6588 -380.6588 -1.8429307e-06 2.3653793e-05 -1.2968278e-05 -1.6214307e-05 -380.6588 0 186800 -380.6588 -380.6588 1.3789828e-08 3.0307053e-08 1.6933868e-08 -5.8714372e-09 -380.6588 0 186900 -380.6588 -380.6588 2.8501622e-09 1.946046e-09 1.8724033e-09 4.7320373e-09 -380.6588 0 186919 -380.6588 -380.6588 -7.9206307e-10 -3.1434235e-12 -2.8947358e-09 5.2169006e-10 -380.6588 0 Loop time of 0.810295 on 1 procs for 614 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 = -380.658672131 -380.658795196 -380.658795196 Force two-norm initial, final = 0.437506 3.33549e-12 Force max component initial, final = 0.320583 2.52621e-12 Final line search alpha, max atom move = 1 2.52621e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69219 | 0.69219 | 0.69219 | 0.0 | 85.42 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 3.45 Comm | 0.030864 | 0.030864 | 0.030864 | 0.0 | 3.81 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.08 Other | | 0.05844 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186919 -380.61393 -380.61393 164.63681 -173.52692 360.12503 307.3123 -380.61393 0 187000 -380.61419 -380.61419 -0.4087874 -0.95690541 -1.0333713 0.76391452 -380.61419 0 187100 -380.6142 -380.6142 0.23206752 0.3742572 0.47241 -0.15046464 -380.6142 0 187200 -380.6142 -380.6142 -0.54257253 -0.67858961 -0.78221139 -0.16691658 -380.6142 0 187300 -380.6142 -380.6142 -0.15628272 -0.14820845 -0.14394365 -0.17669607 -380.6142 0 187400 -380.6142 -380.6142 -0.016613858 -0.01619703 -0.009206852 -0.024437692 -380.6142 0 187500 -380.6142 -380.6142 0.00029934658 0.00076456121 0.00089762056 -0.00076414203 -380.6142 0 187600 -380.6142 -380.6142 -3.8662097e-05 -0.00014277897 9.9729221e-05 -7.2936541e-05 -380.6142 0 187700 -380.6142 -380.6142 -1.3147959e-07 -2.4763715e-07 -1.0555543e-07 -4.1246189e-08 -380.6142 0 187800 -380.6142 -380.6142 1.7668709e-08 2.5645108e-08 2.5949149e-08 1.4118704e-09 -380.6142 0 187807 -380.6142 -380.6142 2.2700978e-09 1.933367e-08 -9.8783379e-10 -1.1535543e-08 -380.6142 0 Loop time of 1.01089 on 1 procs for 888 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 = -380.6139299 -380.614195733 -380.614195733 Force two-norm initial, final = 0.442318 1.98318e-11 Force max component initial, final = 0.314354 1.68816e-11 Final line search alpha, max atom move = 1 1.68816e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86936 | 0.86936 | 0.86936 | 0.0 | 86.00 Neigh | 0.015895 | 0.015895 | 0.015895 | 0.0 | 1.57 Comm | 0.038646 | 0.038646 | 0.038646 | 0.0 | 3.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.10 Other | | 0.08583 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 187807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187807 -380.55219 -380.55219 278.33156 -36.498486 375.21632 496.27684 -380.55219 0 187900 -380.5529 -380.5529 -6.2903586 -10.155174 -18.86495 10.149048 -380.5529 0 188000 -380.55291 -380.55291 -4.6394555 -5.8752056 -6.9187444 -1.1244165 -380.55291 0 188100 -380.55291 -380.55291 -0.47860918 -0.62098019 -0.8690912 0.054243847 -380.55291 0 188200 -380.55291 -380.55291 -0.025547586 -0.019372228 -0.016121656 -0.041148873 -380.55291 0 188300 -380.55291 -380.55291 -4.4860759e-05 -2.4452841e-05 -1.1368618e-05 -9.8760819e-05 -380.55291 0 188400 -380.55291 -380.55291 -6.7896313e-08 2.2801979e-07 -4.9554703e-07 6.3838297e-08 -380.55291 0 188500 -380.55291 -380.55291 -3.2758437e-09 3.7831598e-09 -5.295696e-09 -8.314995e-09 -380.55291 0 188591 -380.55291 -380.55291 -6.9656156e-09 -7.8738489e-09 5.281928e-09 -1.8304926e-08 -380.55291 0 Loop time of 1.16366 on 1 procs for 784 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 = -380.552189851 -380.552911853 -380.552911853 Force two-norm initial, final = 0.550781 1.84269e-11 Force max component initial, final = 0.433247 1.59802e-11 Final line search alpha, max atom move = 1 1.59802e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97901 | 0.97901 | 0.97901 | 0.0 | 84.13 Neigh | 0.064508 | 0.064508 | 0.064508 | 0.0 | 5.54 Comm | 0.043917 | 0.043917 | 0.043917 | 0.0 | 3.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.07526 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 188591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188591 -380.48254 -380.48254 294.86633 -79.371495 338.3169 625.65358 -380.48254 0 188600 -380.48341 -380.48341 -80.476329 -222.44839 5.5128985 -24.493498 -380.48341 0 188700 -380.48385 -380.48385 -2.9943755 0.080323579 -13.980726 4.9172753 -380.48385 0 188800 -380.48385 -380.48385 -0.97434271 -0.39456126 -1.5531152 -0.9753517 -380.48385 0 188900 -380.48385 -380.48385 0.7528511 0.2059706 1.193641 0.85894167 -380.48385 0 189000 -380.48385 -380.48385 -0.099293935 -0.38163073 -0.21415218 0.29790111 -380.48385 0 189100 -380.48385 -380.48385 0.070843286 0.057894813 0.1221611 0.032473948 -380.48385 0 189200 -380.48385 -380.48385 -0.00080077826 0.014713035 -0.010412864 -0.0067025065 -380.48385 0 189300 -380.48385 -380.48385 5.1995403e-06 0.00024002827 3.3829243e-05 -0.00025825889 -380.48385 0 189400 -380.48385 -380.48385 1.6610235e-07 6.4738423e-08 2.4660433e-07 1.8696429e-07 -380.48385 0 189500 -380.48385 -380.48385 7.9542295e-10 3.5911932e-09 5.148329e-10 -1.7197572e-09 -380.48385 0 189511 -380.48385 -380.48385 5.2808806e-10 1.0241934e-09 -5.1253868e-10 1.0726094e-09 -380.48385 0 Loop time of 1.048 on 1 procs for 920 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 = -380.482542744 -380.483850817 -380.483850817 Force two-norm initial, final = 0.636113 1.75656e-12 Force max component initial, final = 0.546291 9.36503e-13 Final line search alpha, max atom move = 1 9.36503e-13 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89331 | 0.89331 | 0.89331 | 0.0 | 85.24 Neigh | 0.03134 | 0.03134 | 0.03134 | 0.0 | 2.99 Comm | 0.029874 | 0.029874 | 0.029874 | 0.0 | 2.85 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.09 Other | | 0.0923 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189511 -380.41391 -380.41391 213.37833 -244.02581 273.22399 610.93679 -380.41391 0 189600 -380.41525 -380.41525 9.3546774 3.7281036 2.6567948 21.679134 -380.41525 0 189700 -380.41527 -380.41527 0.0061601393 -0.80073351 0.92842293 -0.109209 -380.41527 0 189800 -380.41527 -380.41527 -0.055086953 -0.40423332 0.050476528 0.18849593 -380.41527 0 189900 -380.41527 -380.41527 0.0023738262 -0.0039396478 0.0087101668 0.0023509597 -380.41527 0 190000 -380.41527 -380.41527 3.2575198e-06 1.7264818e-05 1.0914001e-05 -1.8406259e-05 -380.41527 0 190100 -380.41527 -380.41527 -3.6528952e-10 2.3136681e-07 2.969903e-07 -5.2945297e-07 -380.41527 0 190200 -380.41527 -380.41527 -1.1210784e-09 -2.3938525e-09 -1.1697584e-08 1.0728201e-08 -380.41527 0 190238 -380.41527 -380.41527 -2.1041568e-10 2.8658735e-09 -3.2764149e-10 -3.1694791e-09 -380.41527 0 Loop time of 0.966497 on 1 procs for 727 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413907433 -380.415269128 -380.415269128 Force two-norm initial, final = 0.633418 4.41115e-12 Force max component initial, final = 0.533548 2.76764e-12 Final line search alpha, max atom move = 1 2.76764e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8214 | 0.8214 | 0.8214 | 0.0 | 84.99 Neigh | 0.036572 | 0.036572 | 0.036572 | 0.0 | 3.78 Comm | 0.024449 | 0.024449 | 0.024449 | 0.0 | 2.53 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.08313 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190238 -380.35238 -380.35238 82.557328 -432.9597 195.57169 485.06 -380.35238 0 190300 -380.35326 -380.35326 -2.5888712 -0.035706199 9.6333587 -17.364266 -380.35326 0 190400 -380.35329 -380.35329 -0.29690548 -2.0658682 3.2819271 -2.1067753 -380.35329 0 190500 -380.35329 -380.35329 2.6952344 1.6796188 2.1444296 4.2616549 -380.35329 0 190600 -380.35329 -380.35329 -0.13799414 0.51242944 -0.27211011 -0.65430176 -380.35329 0 190700 -380.35329 -380.35329 -0.010108797 0.0071672688 0.0027255392 -0.0402192 -380.35329 0 190800 -380.35329 -380.35329 0.0020925573 0.0094421866 0.007564581 -0.010729096 -380.35329 0 190900 -380.35329 -380.35329 0.00061484688 0.00079034087 0.00077745729 0.00027674248 -380.35329 0 191000 -380.35329 -380.35329 -1.5643569e-06 2.4849849e-06 -6.0564473e-06 -1.1216082e-06 -380.35329 0 191100 -380.35329 -380.35329 -6.0939039e-08 -4.9231773e-08 -1.1349308e-07 -2.0092259e-08 -380.35329 0 191103 -380.35329 -380.35329 -9.4462933e-09 -1.4084811e-08 -6.4011561e-09 -7.8529127e-09 -380.35329 0 Loop time of 1.12742 on 1 procs for 865 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 = -380.352379886 -380.353292484 -380.353292484 Force two-norm initial, final = 0.600144 1.72458e-11 Force max component initial, final = 0.423682 1.2307e-11 Final line search alpha, max atom move = 1 1.2307e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95457 | 0.95457 | 0.95457 | 0.0 | 84.67 Neigh | 0.046685 | 0.046685 | 0.046685 | 0.0 | 4.14 Comm | 0.028813 | 0.028813 | 0.028813 | 0.0 | 2.56 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.09 Other | | 0.0962 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 191103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191103 -380.30398 -380.30398 16.932891 -407.07084 119.94076 337.92875 -380.30398 0 191200 -380.30443 -380.30443 -1.0848189 0.75479367 -5.3653537 1.3561032 -380.30443 0 191300 -380.30444 -380.30444 4.0570647 3.7763724 5.7730195 2.6218022 -380.30444 0 191400 -380.30444 -380.30444 -0.20995752 -0.18919266 -0.27575911 -0.16492079 -380.30444 0 191500 -380.30444 -380.30444 0.0011837721 -0.013936308 -0.0236168 0.041104424 -380.30444 0 191600 -380.30444 -380.30444 -0.00036494987 -0.00023826707 -0.00038543098 -0.00047115155 -380.30444 0 191631 -380.30444 -380.30444 -1.924064e-05 -1.4263552e-05 -2.2658377e-05 -2.0799992e-05 -380.30444 0 Loop time of 0.908946 on 1 procs for 528 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 = -380.303977905 -380.304435668 -380.304435668 Force two-norm initial, final = 0.477831 3.11612e-08 Force max component initial, final = 0.355587 1.97917e-08 Final line search alpha, max atom move = 1 1.97917e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7525 | 0.7525 | 0.7525 | 0.0 | 82.79 Neigh | 0.038936 | 0.038936 | 0.038936 | 0.0 | 4.28 Comm | 0.030423 | 0.030423 | 0.030423 | 0.0 | 3.35 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.06 Other | | 0.08637 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 49 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 : 191631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191631 -380.27596 -380.27596 -7.6690834 -227.89532 42.195598 162.69248 -380.27596 0 191700 -380.27608 -380.27608 -0.61268129 -1.1452044 -0.44798509 -0.24485438 -380.27608 0 191800 -380.27608 -380.27608 -0.53835473 -1.8226676 2.2598876 -2.0522843 -380.27608 0 191900 -380.27608 -380.27608 -1.7777159 -3.7987607 -2.2277914 0.69340454 -380.27608 0 192000 -380.27608 -380.27608 1.0512869 1.1444478 1.0331638 0.97624895 -380.27608 0 192100 -380.27608 -380.27608 0.0031414383 0.0092127294 -0.0039042565 0.0041158421 -380.27608 0 192165 -380.27608 -380.27608 -5.155535e-06 0.0008372023 -0.00013397457 -0.00071869433 -380.27608 0 Loop time of 0.58836 on 1 procs for 534 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 = -380.275961808 -380.276081399 -380.276081399 Force two-norm initial, final = 0.249107 1.06384e-06 Force max component initial, final = 0.199078 7.31438e-07 Final line search alpha, max atom move = 1 7.31438e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50774 | 0.50774 | 0.50774 | 0.0 | 86.30 Neigh | 0.011769 | 0.011769 | 0.011769 | 0.0 | 2.00 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.80 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.09 Other | | 0.0517 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 192165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192165 -380.27256 -380.27256 -33.578409 -10.617925 -42.090079 -48.027222 -380.27256 0 192200 -380.27259 -380.27259 3.4445796 2.9890839 5.8370676 1.5075874 -380.27259 0 192300 -380.27259 -380.27259 0.33892505 -1.6642237 2.6202271 0.060771742 -380.27259 0 192400 -380.2726 -380.2726 -0.37471043 -1.468513 1.6375667 -1.2931851 -380.2726 0 192500 -380.2726 -380.2726 -0.68355072 -0.62842432 -1.3700658 -0.05216205 -380.2726 0 192600 -380.2726 -380.2726 0.012890293 -0.011078161 0.035546721 0.014202319 -380.2726 0 192700 -380.2726 -380.2726 0.00049504857 0.0035510542 -0.001669733 -0.00039617551 -380.2726 0 192800 -380.2726 -380.2726 0.00027094613 0.00037246005 -0.0011110114 0.0015513898 -380.2726 0 192900 -380.2726 -380.2726 -2.2435361e-05 -4.8002871e-06 -4.4604737e-05 -1.7901058e-05 -380.2726 0 193000 -380.2726 -380.2726 2.3694542e-08 1.8440929e-08 2.502705e-08 2.7615648e-08 -380.2726 0 193018 -380.2726 -380.2726 8.6750151e-11 -2.5522717e-10 -3.3606635e-10 8.5154398e-10 -380.2726 0 Loop time of 0.95882 on 1 procs for 853 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 = -380.272555708 -380.272595881 -380.272595881 Force two-norm initial, final = 0.0596154 5.05137e-12 Force max component initial, final = 0.0419544 1.16008e-12 Final line search alpha, max atom move = 1 1.16008e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83418 | 0.83418 | 0.83418 | 0.0 | 87.00 Neigh | 0.0098083 | 0.0098083 | 0.0098083 | 0.0 | 1.02 Comm | 0.026786 | 0.026786 | 0.026786 | 0.0 | 2.79 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.08683 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193018 -380.29336 -380.29336 -63.05336 193.31859 -125.50734 -256.97133 -380.29336 0 193100 -380.29364 -380.29364 -0.23900186 -0.53576672 -1.8753526 1.6941138 -380.29364 0 193200 -380.29364 -380.29364 0.80117381 0.77787527 -0.37283817 1.9984843 -380.29364 0 193300 -380.29364 -380.29364 0.1388467 1.2192677 0.52567958 -1.3284071 -380.29364 0 193400 -380.29364 -380.29364 -2.015365 -1.7184133 -2.1380756 -2.1896062 -380.29364 0 193500 -380.29364 -380.29364 -0.026059897 -0.046609863 -0.016309634 -0.015260195 -380.29364 0 193600 -380.29364 -380.29364 0.01506782 0.017418108 0.021311828 0.0064735241 -380.29364 0 193700 -380.29364 -380.29364 -0.0017232159 -0.0058470879 0.0057641323 -0.0050866923 -380.29364 0 193800 -380.29364 -380.29364 6.9601347e-05 7.7593992e-05 6.8503467e-05 6.2706583e-05 -380.29364 0 193820 -380.29364 -380.29364 7.4725103e-07 -9.7183293e-06 1.1063711e-05 8.9637157e-07 -380.29364 0 Loop time of 0.747215 on 1 procs for 802 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 = -380.29335513 -380.293644877 -380.293644877 Force two-norm initial, final = 0.305862 3.1149e-08 Force max component initial, final = 0.224472 9.66435e-09 Final line search alpha, max atom move = 1 9.66435e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63888 | 0.63888 | 0.63888 | 0.0 | 85.50 Neigh | 0.0098023 | 0.0098023 | 0.0098023 | 0.0 | 1.31 Comm | 0.036117 | 0.036117 | 0.036117 | 0.0 | 4.83 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06159 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 193820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193820 -380.33418 -380.33418 -113.83473 304.5242 -206.32481 -439.7036 -380.33418 0 193900 -380.33493 -380.33493 -4.4075797 -8.5114269 -15.043262 10.331949 -380.33493 0 194000 -380.33495 -380.33495 -0.33321113 0.50695315 -3.2368448 1.7302583 -380.33495 0 194100 -380.33495 -380.33495 -0.47172804 -0.45135109 -0.2318739 -0.73195914 -380.33495 0 194200 -380.33495 -380.33495 0.0017717643 0.029473733 -0.03861712 0.01445868 -380.33495 0 194300 -380.33495 -380.33495 3.4745645e-06 -1.2491527e-05 -2.2170983e-05 4.5086203e-05 -380.33495 0 194400 -380.33495 -380.33495 2.747684e-07 3.3935363e-07 3.9087522e-07 9.4076353e-08 -380.33495 0 194476 -380.33495 -380.33495 9.0022667e-09 1.4137734e-08 5.9335504e-09 6.9355158e-09 -380.33495 0 Loop time of 0.711991 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.334175209 -380.334950404 -380.334950404 Force two-norm initial, final = 0.507766 1.92792e-11 Force max component initial, final = 0.38407 1.23451e-11 Final line search alpha, max atom move = 1 1.23451e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57533 | 0.57533 | 0.57533 | 0.0 | 80.81 Neigh | 0.055403 | 0.055403 | 0.055403 | 0.0 | 7.78 Comm | 0.022048 | 0.022048 | 0.022048 | 0.0 | 3.10 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.05843 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194476 -380.38995 -380.38995 -226.19102 210.78799 -290.79227 -598.5688 -380.38995 0 194500 -380.39111 -380.39111 20.643111 44.939393 25.076279 -8.0863394 -380.39111 0 194600 -380.39129 -380.39129 15.955377 35.999099 13.28603 -1.4189977 -380.39129 0 194700 -380.39131 -380.39131 -1.0409752 -4.7999818 -2.067776 3.7448321 -380.39131 0 194800 -380.39132 -380.39132 0.51588806 1.5608132 0.97800108 -0.99115012 -380.39132 0 194900 -380.39132 -380.39132 -0.07277279 0.48507258 0.16402431 -0.86741526 -380.39132 0 195000 -380.39132 -380.39132 0.036671582 0.10298369 0.057616758 -0.050585703 -380.39132 0 195100 -380.39132 -380.39132 0.037346535 0.030610433 0.034421887 0.047007285 -380.39132 0 195200 -380.39132 -380.39132 -0.00061300091 0.0093775722 -0.013075994 0.001859419 -380.39132 0 195300 -380.39132 -380.39132 -2.7974652e-05 -3.8392972e-05 -2.516664e-06 -4.301432e-05 -380.39132 0 195400 -380.39132 -380.39132 -7.4699938e-09 -4.2656983e-10 -9.7889559e-09 -1.2194456e-08 -380.39132 0 195446 -380.39132 -380.39132 -3.1121866e-09 -1.0135441e-08 -5.0470115e-09 5.8458922e-09 -380.39132 0 Loop time of 1.04854 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389954202 -380.391316192 -380.391316192 Force two-norm initial, final = 0.620608 1.74009e-11 Force max component initial, final = 0.522779 8.84889e-12 Final line search alpha, max atom move = 1 8.84889e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82907 | 0.82907 | 0.82907 | 0.0 | 79.07 Neigh | 0.10133 | 0.10133 | 0.10133 | 0.0 | 9.66 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 3.17 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.08 Other | | 0.08381 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 220 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195446 -380.45543 -380.45543 -303.98264 102.62787 -367.27881 -647.29699 -380.45543 0 195500 -380.45682 -380.45682 -31.895279 -3.3672986 -83.511681 -8.8068583 -380.45682 0 195600 -380.45689 -380.45689 -3.3128412 -2.1842961 1.1399183 -8.8941457 -380.45689 0 195700 -380.4569 -380.4569 -1.2577765 -2.2199143 -1.1613051 -0.39211003 -380.4569 0 195800 -380.4569 -380.4569 -1.7636575 -1.952505 -1.2509931 -2.0874746 -380.4569 0 195900 -380.4569 -380.4569 -0.0028971196 0.21217653 -0.022862931 -0.19800496 -380.4569 0 196000 -380.4569 -380.4569 -0.029870809 -0.012558959 -0.023649776 -0.053403693 -380.4569 0 196100 -380.4569 -380.4569 -0.0074772986 -0.023475753 -0.010374458 0.011418315 -380.4569 0 196177 -380.4569 -380.4569 0.00044412976 0.0069855619 0.013948268 -0.019601441 -380.4569 0 Loop time of 0.758309 on 1 procs for 731 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.455428807 -380.456898385 -380.456898385 Force two-norm initial, final = 0.667846 2.19454e-05 Force max component initial, final = 0.565233 1.71171e-05 Final line search alpha, max atom move = 1 1.71171e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61541 | 0.61541 | 0.61541 | 0.0 | 81.16 Neigh | 0.05759 | 0.05759 | 0.05759 | 0.0 | 7.59 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 3.06 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.0613 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 196177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196177 -380.52123 -380.52123 -286.66195 92.846372 -425.40161 -527.43062 -380.52123 0 196200 -380.52199 -380.52199 -3.419931 1.052306 10.980181 -22.29228 -380.52199 0 196300 -380.5221 -380.5221 3.7942906 4.3321002 2.7259456 4.3248261 -380.5221 0 196400 -380.5221 -380.5221 0.57655716 -2.4124523 1.2829773 2.8591465 -380.5221 0 196500 -380.5221 -380.5221 0.064466199 0.07578946 0.60246798 -0.48485884 -380.5221 0 196600 -380.5221 -380.5221 0.005474498 0.0050593092 0.0052943061 0.0060698788 -380.5221 0 196700 -380.5221 -380.5221 -5.9094315e-06 -5.4955043e-05 4.7166153e-05 -9.9394039e-06 -380.5221 0 196800 -380.5221 -380.5221 3.2998666e-08 1.330969e-07 -6.070982e-08 2.660892e-08 -380.5221 0 196899 -380.5221 -380.5221 -5.9452334e-09 1.7569365e-08 -1.0383423e-08 -2.5021642e-08 -380.5221 0 Loop time of 0.745765 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.521227937 -380.522102804 -380.522102804 Force two-norm initial, final = 0.604916 3.38891e-11 Force max component initial, final = 0.460461 2.18444e-11 Final line search alpha, max atom move = 1 2.18444e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62813 | 0.62813 | 0.62813 | 0.0 | 84.23 Neigh | 0.031901 | 0.031901 | 0.031901 | 0.0 | 4.28 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 2.91 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.06322 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 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 : 196899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196899 -380.57472 -380.57472 -162.97543 249.19167 -431.69279 -306.42519 -380.57472 0 196900 -380.57479 -380.57479 174.33818 318.94016 50.648734 153.42565 -380.57479 0 197000 -380.57503 -380.57503 0.15206364 -0.35288531 0.21871662 0.5903596 -380.57503 0 197100 -380.57503 -380.57503 -0.47449864 -0.41471231 -0.34043976 -0.66834385 -380.57503 0 197200 -380.57503 -380.57503 -5.3699592e-05 -3.3030827e-05 -7.5694516e-05 -5.2373433e-05 -380.57503 0 197300 -380.57503 -380.57503 -3.5104529e-07 -3.6846834e-07 -3.9985128e-07 -2.8481624e-07 -380.57503 0 197400 -380.57503 -380.57503 1.663935e-09 1.2303796e-09 1.3925288e-09 2.3688964e-09 -380.57503 0 197401 -380.57503 -380.57503 8.9765104e-10 1.7708159e-09 3.5600234e-09 -2.6378861e-09 -380.57503 0 Loop time of 0.558673 on 1 procs for 502 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 = -380.574718224 -380.575031088 -380.575031088 Force two-norm initial, final = 0.513013 4.41192e-12 Force max component initial, final = 0.376807 3.1079e-12 Final line search alpha, max atom move = 1 3.1079e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47924 | 0.47924 | 0.47924 | 0.0 | 85.78 Neigh | 0.012549 | 0.012549 | 0.012549 | 0.0 | 2.25 Comm | 0.015983 | 0.015983 | 0.015983 | 0.0 | 2.86 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.10 Other | | 0.05018 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197401 -380.60628 -380.60628 -16.312531 448.67808 -395.10822 -102.50746 -380.60628 0 197500 -380.60644 -380.60644 -6.6302046 -7.0295379 -5.0403089 -7.8207669 -380.60644 0 197600 -380.60644 -380.60644 4.0625481 5.532453 3.7503403 2.9048511 -380.60644 0 197700 -380.60644 -380.60644 -0.43287502 -0.44635067 -0.23738001 -0.61489438 -380.60644 0 197800 -380.60644 -380.60644 0.0053785768 0.10168338 0.029781895 -0.11532954 -380.60644 0 197900 -380.60644 -380.60644 5.3929077e-06 1.9214705e-05 8.7365882e-05 -9.0401864e-05 -380.60644 0 198000 -380.60644 -380.60644 4.4118175e-10 -6.0073551e-08 5.4792506e-08 6.6045902e-09 -380.60644 0 198100 -380.60644 -380.60644 8.0627198e-10 2.1417057e-09 3.0413437e-09 -2.7642334e-09 -380.60644 0 198112 -380.60644 -380.60644 -3.3956462e-09 -4.2515721e-09 -4.8259919e-09 -1.1093745e-09 -380.60644 0 Loop time of 0.703165 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.606279894 -380.606438051 -380.606438051 Force two-norm initial, final = 0.529641 7.04614e-12 Force max component initial, final = 0.391592 4.21324e-12 Final line search alpha, max atom move = 1 4.21324e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61673 | 0.61673 | 0.61673 | 0.0 | 87.71 Neigh | 0.0037932 | 0.0037932 | 0.0037932 | 0.0 | 0.54 Comm | 0.019481 | 0.019481 | 0.019481 | 0.0 | 2.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.06233 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 198112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198112 -380.61191 -380.61191 115.84805 599.85205 -341.92372 89.61581 -380.61191 0 198200 -380.61211 -380.61211 -3.1630687 -3.6028719 -0.11592381 -5.7704103 -380.61211 0 198300 -380.61212 -380.61212 0.65034344 1.2874883 2.2203292 -1.5567872 -380.61212 0 198400 -380.61212 -380.61212 -0.083027648 -0.12346788 -1.7992088 1.6735937 -380.61212 0 198500 -380.61212 -380.61212 -0.1906627 -0.24582209 -0.62547539 0.29930939 -380.61212 0 198600 -380.61212 -380.61212 -0.010868563 -0.01798491 -0.008299331 -0.0063214489 -380.61212 0 198612 -380.61212 -380.61212 -0.00035398919 0.012076819 -0.0066166035 -0.0065221833 -380.61212 0 Loop time of 0.478427 on 1 procs for 500 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 = -380.611914675 -380.61211604 -380.61211604 Force two-norm initial, final = 0.608089 1.44408e-05 Force max component initial, final = 0.523526 1.05367e-05 Final line search alpha, max atom move = 1 1.05367e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41698 | 0.41698 | 0.41698 | 0.0 | 87.16 Neigh | 0.0058312 | 0.0058312 | 0.0058312 | 0.0 | 1.22 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 2.86 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.09 Other | | 0.04138 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 198612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198612 -380.59096 -380.59096 208.22941 646.48836 -290.08137 268.28125 -380.59096 0 198700 -380.59134 -380.59134 0.849941 1.3433383 -0.1676597 1.3741444 -380.59134 0 198800 -380.59134 -380.59134 1.1662977 0.20620879 1.8250221 1.4676624 -380.59134 0 198900 -380.59134 -380.59134 0.0076435356 -0.027895077 0.031800996 0.019024688 -380.59134 0 199000 -380.59134 -380.59134 5.2835278e-06 -3.2067534e-06 9.0378381e-08 1.8966958e-05 -380.59134 0 199069 -380.59134 -380.59134 -4.173741e-08 -1.5504297e-07 -6.3968285e-09 3.6227566e-08 -380.59134 0 Loop time of 0.44513 on 1 procs for 457 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 = -380.59096102 -380.591340635 -380.591340635 Force two-norm initial, final = 0.663003 5.13446e-10 Force max component initial, final = 0.564272 1.35292e-10 Final line search alpha, max atom move = 1 1.35292e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38014 | 0.38014 | 0.38014 | 0.0 | 85.40 Neigh | 0.014178 | 0.014178 | 0.014178 | 0.0 | 3.19 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 2.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.03741 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199069 -380.54418 -380.54418 233.08601 555.25885 -262.46056 406.45974 -380.54418 0 199100 -380.54476 -380.54476 -12.07782 -45.876908 -2.9425309 12.58598 -380.54476 0 199200 -380.54481 -380.54481 1.1887375 1.1199864 1.2996705 1.1465555 -380.54481 0 199300 -380.54481 -380.54481 -1.214644 -1.4898217 -0.25246175 -1.9016484 -380.54481 0 199400 -380.54481 -380.54481 0.30402661 0.41939671 0.17020771 0.32247539 -380.54481 0 199500 -380.54481 -380.54481 -0.0047825895 -0.0028053149 -0.0060891546 -0.0054532989 -380.54481 0 199596 -380.54481 -380.54481 -0.00023620013 0.00028391739 -0.00086895957 -0.00012355822 -380.54481 0 Loop time of 0.562927 on 1 procs for 527 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544176763 -380.544810366 -380.544810366 Force two-norm initial, final = 0.64665 8.16625e-07 Force max component initial, final = 0.484715 7.58916e-07 Final line search alpha, max atom move = 1 7.58916e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46937 | 0.46937 | 0.46937 | 0.0 | 83.38 Neigh | 0.028617 | 0.028617 | 0.028617 | 0.0 | 5.08 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 2.96 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04769 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 199596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199596 -380.47217 -380.47217 182.33993 341.28953 -274.29831 480.02857 -380.47217 0 199600 -380.4723 -380.4723 -97.257643 -181.46557 -159.34195 49.034591 -380.4723 0 199700 -380.47297 -380.47297 0.18282397 1.7603406 -2.084376 0.87250734 -380.47297 0 199800 -380.47297 -380.47297 -0.090127841 -0.65862226 0.52606871 -0.13782997 -380.47297 0 199900 -380.47297 -380.47297 -0.00039859545 -0.0014392546 0.00099090122 -0.00074743297 -380.47297 0 200000 -380.47297 -380.47297 -1.1908872e-06 -5.9351967e-06 3.9020927e-06 -1.5395575e-06 -380.47297 0 200048 -380.47297 -380.47297 7.1247072e-07 9.0368508e-07 9.7295872e-07 2.6076837e-07 -380.47297 0 Loop time of 0.494294 on 1 procs for 452 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 = -380.472165807 -380.472974979 -380.472974979 Force two-norm initial, final = 0.573138 1.21007e-09 Force max component initial, final = 0.419115 8.49838e-10 Final line search alpha, max atom move = 1 8.49838e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40465 | 0.40465 | 0.40465 | 0.0 | 81.86 Neigh | 0.033557 | 0.033557 | 0.033557 | 0.0 | 6.79 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 2.99 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04071 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 200048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200048 -380.37574 -380.37574 128.55902 125.19709 -263.26487 523.74483 -380.37574 0 200100 -380.37667 -380.37667 -1.3452991 11.779409 -15.54879 -0.26651638 -380.37667 0 200200 -380.37671 -380.37671 -1.3008184 2.7508832 -1.5486162 -5.104722 -380.37671 0 200300 -380.37671 -380.37671 1.7133681 2.8581408 1.8708365 0.41112695 -380.37671 0 200400 -380.37671 -380.37671 1.9716102 3.355061 0.89286741 1.6669022 -380.37671 0 200500 -380.37671 -380.37671 -0.082768417 -0.066748448 -0.19974467 0.018187869 -380.37671 0 200600 -380.37671 -380.37671 -0.0034861489 -0.0042867863 -0.0017911715 -0.0043804889 -380.37671 0 200700 -380.37671 -380.37671 -5.5267072e-05 -0.00019139541 -3.5697317e-05 6.1291508e-05 -380.37671 0 200800 -380.37671 -380.37671 5.2442724e-07 6.5850132e-07 3.8724779e-07 5.275326e-07 -380.37671 0 200827 -380.37671 -380.37671 -5.887338e-07 -5.9604804e-07 -6.3942278e-07 -5.3073059e-07 -380.37671 0 Loop time of 1.09968 on 1 procs for 779 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 = -380.375744058 -380.376712849 -380.376712849 Force two-norm initial, final = 0.531592 8.93843e-10 Force max component initial, final = 0.457351 5.58542e-10 Final line search alpha, max atom move = 1 5.58542e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92793 | 0.92793 | 0.92793 | 0.0 | 84.38 Neigh | 0.026348 | 0.026348 | 0.026348 | 0.0 | 2.40 Comm | 0.047359 | 0.047359 | 0.047359 | 0.0 | 4.31 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.07 Other | | 0.09707 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 200827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200827 -380.25788 -380.25788 84.954994 -65.357083 -229.31956 549.54162 -380.25788 0 200900 -380.25905 -380.25905 -0.56411558 21.823877 -13.109005 -10.407218 -380.25905 0 201000 -380.25906 -380.25906 -0.70363879 -0.8362203 -0.79790863 -0.47678744 -380.25906 0 201100 -380.25906 -380.25906 0.72212186 0.35372202 0.55879334 1.2538502 -380.25906 0 201200 -380.25906 -380.25906 0.10439118 0.078110329 -0.046150026 0.28121323 -380.25906 0 201288 -380.25906 -380.25906 0.0002326389 0.00019948288 0.00022164042 0.00027679338 -380.25906 0 Loop time of 0.476673 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 = -380.257875257 -380.259058612 -380.259058612 Force two-norm initial, final = 0.53397 5.34989e-07 Force max component initial, final = 0.479933 2.41682e-07 Final line search alpha, max atom move = 1 2.41682e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40043 | 0.40043 | 0.40043 | 0.0 | 84.01 Neigh | 0.022237 | 0.022237 | 0.022237 | 0.0 | 4.67 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 2.90 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.03968 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201288 -380.12293 -380.12293 43.146146 -240.0546 -200.48909 569.98212 -380.12293 0 201300 -380.12421 -380.12421 22.830982 34.132466 40.253849 -5.89337 -380.12421 0 201400 -380.12451 -380.12451 35.121814 31.312521 33.685071 40.367851 -380.12451 0 201500 -380.12452 -380.12452 2.9618937 2.8081932 1.7214065 4.3560815 -380.12452 0 201600 -380.12452 -380.12452 0.6694858 0.42571532 0.27985198 1.3028901 -380.12452 0 201666 -380.12452 -380.12452 -0.026497417 -0.055052614 -0.017116645 -0.0073229928 -380.12452 0 Loop time of 0.415515 on 1 procs for 378 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 = -380.122929703 -380.124518542 -380.124518542 Force two-norm initial, final = 0.58201 0.000120743 Force max component initial, final = 0.497832 4.80972e-05 Final line search alpha, max atom move = 1 4.80972e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33505 | 0.33505 | 0.33505 | 0.0 | 80.64 Neigh | 0.032812 | 0.032812 | 0.032812 | 0.0 | 7.90 Comm | 0.012999 | 0.012999 | 0.012999 | 0.0 | 3.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.09 Other | | 0.03419 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 73 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 : 201666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201666 -379.97595 -379.97595 -2.464464 -408.53138 -185.13083 586.26881 -379.97595 0 201700 -379.97807 -379.97807 52.378089 17.927608 16.384784 122.82187 -379.97807 0 201800 -379.97817 -379.97817 1.4730556 1.7973306 1.6531944 0.96864188 -379.97817 0 201900 -379.97817 -379.97817 2.1221441 3.9156113 1.4601618 0.99065907 -379.97817 0 202000 -379.97817 -379.97817 1.3828509 1.4391923 0.56349279 2.1458675 -379.97817 0 202100 -379.97818 -379.97818 0.0018910464 -0.4808574 0.36548775 0.12104279 -379.97818 0 202200 -379.97818 -379.97818 0.16328473 0.14602864 0.19468001 0.14914553 -379.97818 0 202300 -379.97818 -379.97818 0.13980859 0.16523628 -0.046067269 0.30025677 -379.97818 0 202400 -379.97818 -379.97818 0.010674409 0.014335326 0.014869495 0.0028184055 -379.97818 0 202500 -379.97818 -379.97818 2.8325886e-07 -9.3916042e-08 -8.2551103e-07 1.7692036e-06 -379.97818 0 202600 -379.97818 -379.97818 5.7192557e-09 -3.9721843e-09 1.3109024e-08 8.0209272e-09 -379.97818 0 202648 -379.97818 -379.97818 -1.5463034e-10 -7.804075e-10 5.4457354e-10 -2.2805707e-10 -379.97818 0 Loop time of 0.964506 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.975954083 -379.978177224 -379.978177224 Force two-norm initial, final = 0.66257 4.46111e-12 Force max component initial, final = 0.5121 1.16783e-12 Final line search alpha, max atom move = 1 1.16783e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82877 | 0.82877 | 0.82877 | 0.0 | 85.93 Neigh | 0.026634 | 0.026634 | 0.026634 | 0.0 | 2.76 Comm | 0.027321 | 0.027321 | 0.027321 | 0.0 | 2.83 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.08066 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 202648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202648 -379.82323 -379.82323 0.11533682 -452.02743 -139.14209 591.51554 -379.82323 0 202700 -379.82602 -379.82602 -3.73351 -26.223921 -4.9421011 19.965492 -379.82602 0 202800 -379.82612 -379.82612 -5.4885182 -7.6289395 -2.5292089 -6.3074064 -379.82612 0 202900 -379.82612 -379.82612 -0.021846429 -0.027094715 -0.29847837 0.2600338 -379.82612 0 203000 -379.82612 -379.82612 0.0012224465 0.010678035 -0.0098466447 0.0028359493 -379.82612 0 203100 -379.82612 -379.82612 3.1245167e-05 3.037917e-05 3.201783e-05 3.1338501e-05 -379.82612 0 203200 -379.82612 -379.82612 2.4533435e-09 1.8442626e-08 1.8897873e-09 -1.2972383e-08 -379.82612 0 203263 -379.82612 -379.82612 -2.5636975e-09 -3.6691145e-09 -2.0810166e-09 -1.9409616e-09 -379.82612 0 Loop time of 0.629391 on 1 procs for 615 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 = -379.823229455 -379.826116625 -379.826116625 Force two-norm initial, final = 0.684144 7.69909e-12 Force max component initial, final = 0.516727 3.20668e-12 Final line search alpha, max atom move = 1 3.20668e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51801 | 0.51801 | 0.51801 | 0.0 | 82.30 Neigh | 0.040174 | 0.040174 | 0.040174 | 0.0 | 6.38 Comm | 0.018859 | 0.018859 | 0.018859 | 0.0 | 3.00 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05166 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 203263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203263 -379.67291 -379.67291 51.947351 -373.28042 -64.920264 594.04274 -379.67291 0 203300 -379.67615 -379.67615 13.623489 24.953236 -25.228836 41.146066 -379.67615 0 203400 -379.67635 -379.67635 -13.445921 -13.261152 -5.7297048 -21.346907 -379.67635 0 203500 -379.67635 -379.67635 1.5696837 -1.8307625 8.9447048 -2.4048912 -379.67635 0 203600 -379.67636 -379.67636 0.38996303 0.14041245 1.1102736 -0.080796932 -379.67636 0 203700 -379.67636 -379.67636 -0.070014593 -0.047653273 -0.11252183 -0.049868678 -379.67636 0 203800 -379.67636 -379.67636 -0.0060037678 0.0016497038 -0.011648723 -0.0080122838 -379.67636 0 203900 -379.67636 -379.67636 -0.017111922 -0.0077492336 -0.022872603 -0.020713931 -379.67636 0 204000 -379.67636 -379.67636 -0.00010302908 -0.00013113189 -0.0001543781 -2.3577233e-05 -379.67636 0 204100 -379.67636 -379.67636 -1.6411447e-07 -2.8233386e-07 -3.4119281e-07 1.3118328e-07 -379.67636 0 204130 -379.67636 -379.67636 3.950632e-09 1.4971002e-09 8.7777175e-09 1.5770784e-09 -379.67636 0 Loop time of 0.889714 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672906339 -379.676356171 -379.676356171 Force two-norm initial, final = 0.643671 2.13834e-11 Force max component initial, final = 0.519002 7.66987e-12 Final line search alpha, max atom move = 1 7.66987e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73322 | 0.73322 | 0.73322 | 0.0 | 82.41 Neigh | 0.056181 | 0.056181 | 0.056181 | 0.0 | 6.31 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 3.02 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07248 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 204130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204130 -379.53389 -379.53389 117.64331 -256.44206 7.5874783 601.78452 -379.53389 0 204200 -379.53765 -379.53765 11.883861 -51.467847 16.674837 70.444593 -379.53765 0 204300 -379.53772 -379.53772 1.6988749 2.0186217 1.6799945 1.3980085 -379.53772 0 204400 -379.53772 -379.53772 0.21041838 -0.95495606 1.569841 0.016370193 -379.53772 0 204500 -379.53772 -379.53772 -0.05660449 -0.087305701 -0.088010572 0.0055028014 -379.53772 0 204524 -379.53772 -379.53772 -0.0076274181 -0.016814904 0.011037457 -0.017104808 -379.53772 0 Loop time of 0.424627 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.533893601 -379.537717479 -379.537717479 Force two-norm initial, final = 0.602637 2.38582e-05 Force max component initial, final = 0.525882 1.49459e-05 Final line search alpha, max atom move = 1 1.49459e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34275 | 0.34275 | 0.34275 | 0.0 | 80.72 Neigh | 0.034058 | 0.034058 | 0.034058 | 0.0 | 8.02 Comm | 0.013123 | 0.013123 | 0.013123 | 0.0 | 3.09 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.03421 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 204524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204524 -379.41456 -379.41456 175.08069 -155.90669 64.240674 616.90809 -379.41456 0 204600 -379.41839 -379.41839 -0.34390929 -39.129379 -3.7945438 41.892195 -379.41839 0 204700 -379.41847 -379.41847 -10.217592 -12.606925 -3.4868868 -14.558963 -379.41847 0 204800 -379.4185 -379.4185 -1.8576403 -2.4655798 -6.7411489 3.633808 -379.4185 0 204900 -379.41851 -379.41851 -1.5692083 -4.3302934 -5.9848605 5.6075289 -379.41851 0 205000 -379.41851 -379.41851 0.12951231 0.23176063 0.11574406 0.041032223 -379.41851 0 205100 -379.41851 -379.41851 0.18155063 0.21139047 0.18809464 0.14516679 -379.41851 0 205200 -379.41851 -379.41851 0.01073631 -0.0012901656 0.0063141016 0.027184994 -379.41851 0 205300 -379.41851 -379.41851 1.6393152e-05 0.00044220314 -0.00024231321 -0.00015071048 -379.41851 0 205400 -379.41851 -379.41851 -3.0916117e-07 -3.2629016e-07 -2.7421018e-07 -3.2698318e-07 -379.41851 0 205489 -379.41851 -379.41851 6.4603183e-09 7.7522704e-09 7.9217888e-09 3.7068958e-09 -379.41851 0 Loop time of 1.12646 on 1 procs for 965 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 = -379.414564451 -379.418511272 -379.418511272 Force two-norm initial, final = 0.587498 1.04928e-11 Force max component initial, final = 0.539274 6.92706e-12 Final line search alpha, max atom move = 1 6.92706e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8828 | 0.8828 | 0.8828 | 0.0 | 78.37 Neigh | 0.11636 | 0.11636 | 0.11636 | 0.0 | 10.33 Comm | 0.036241 | 0.036241 | 0.036241 | 0.0 | 3.22 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.08 Other | | 0.08993 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 205489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205489 -379.32109 -379.32109 197.07432 -127.84707 101.21394 617.85608 -379.32109 0 205500 -379.32357 -379.32357 -10.681194 57.587474 -1.9904814 -87.640575 -379.32357 0 205600 -379.32465 -379.32465 20.808736 7.2051053 17.008214 38.212888 -379.32465 0 205700 -379.32468 -379.32468 -2.3041244 -1.9140428 -7.2940195 2.2956891 -379.32468 0 205800 -379.32468 -379.32468 2.1368598 0.9418632 5.3051204 0.16359563 -379.32468 0 205900 -379.32468 -379.32468 -0.0049540349 -0.011649835 -0.031838869 0.028626599 -379.32468 0 206000 -379.32468 -379.32468 -5.2002954e-05 -7.2205434e-05 -0.00012149053 3.7687103e-05 -379.32468 0 206100 -379.32468 -379.32468 -1.2814283e-06 -3.0888719e-07 -3.2013054e-06 -3.3409238e-07 -379.32468 0 206200 -379.32468 -379.32468 3.5955938e-07 3.3849269e-07 7.9167118e-07 -5.1485732e-08 -379.32468 0 206300 -379.32468 -379.32468 3.0941879e-09 1.0557514e-08 1.462842e-09 -2.737792e-09 -379.32468 0 206353 -379.32468 -379.32468 -3.0491433e-09 -3.5134997e-09 -9.150046e-09 3.5161158e-09 -379.32468 0 Loop time of 0.88614 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.321085611 -379.3246781 -379.3246781 Force two-norm initial, final = 0.580165 1.09673e-11 Force max component initial, final = 0.540334 8.00494e-12 Final line search alpha, max atom move = 1 8.00494e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72621 | 0.72621 | 0.72621 | 0.0 | 81.95 Neigh | 0.059575 | 0.059575 | 0.059575 | 0.0 | 6.72 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 3.09 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.09 Other | | 0.07194 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 134 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 : 206353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206353 -379.25433 -379.25433 125.15951 -278.10636 111.97522 541.60966 -379.25433 0 206400 -379.25649 -379.25649 -0.61659268 -4.7906936 -31.503675 34.444591 -379.25649 0 206500 -379.25664 -379.25664 5.3320363 4.882304 13.362368 -2.2485635 -379.25664 0 206600 -379.25667 -379.25667 0.61907424 4.1353952 2.4935632 -4.7717357 -379.25667 0 206700 -379.25667 -379.25667 -4.7112534 -1.554504 -3.6321916 -8.9470646 -379.25667 0 206800 -379.25667 -379.25667 0.82881481 0.68692412 0.63932114 1.1601992 -379.25667 0 206900 -379.25667 -379.25667 0.57301166 0.57936059 0.42837904 0.71129536 -379.25667 0 207000 -379.25667 -379.25667 0.30603412 0.12396752 0.2204177 0.57371716 -379.25667 0 207100 -379.25667 -379.25667 -0.066304919 0.052110774 -0.17868648 -0.072339047 -379.25667 0 207200 -379.25667 -379.25667 -0.0014032584 -0.0014313225 -0.0012774699 -0.0015009828 -379.25667 0 207300 -379.25667 -379.25667 -2.643927e-07 -3.9307447e-07 -3.4148224e-07 -5.8621395e-08 -379.25667 0 207400 -379.25667 -379.25667 -1.1520282e-08 -3.2172688e-08 -3.6110679e-08 3.3722523e-08 -379.25667 0 207407 -379.25667 -379.25667 3.921265e-09 -1.6810378e-09 7.8599611e-10 1.2658837e-08 -379.25667 0 Loop time of 1.08615 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.254334058 -379.256672744 -379.256672744 Force two-norm initial, final = 0.55296 1.60915e-11 Force max component initial, final = 0.473879 1.10746e-11 Final line search alpha, max atom move = 1 1.10746e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89084 | 0.89084 | 0.89084 | 0.0 | 82.02 Neigh | 0.071471 | 0.071471 | 0.071471 | 0.0 | 6.58 Comm | 0.033429 | 0.033429 | 0.033429 | 0.0 | 3.08 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.09 Other | | 0.0892 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207407 -379.2096 -379.2096 36.246927 -390.42265 88.071386 411.09204 -379.2096 0 207500 -379.21069 -379.21069 -30.001884 -29.217558 -41.066224 -19.721871 -379.21069 0 207600 -379.21071 -379.21071 0.61906616 0.54219818 0.41023136 0.90476894 -379.21071 0 207700 -379.21071 -379.21071 -0.11903094 -0.13583799 -0.21122537 -0.010029458 -379.21071 0 207800 -379.21071 -379.21071 0.0025518166 0.0027032206 0.0023396171 0.0026126121 -379.21071 0 207900 -379.21071 -379.21071 1.2591045e-06 -1.6652542e-06 5.2479219e-06 1.9464592e-07 -379.21071 0 208000 -379.21071 -379.21071 4.2663031e-09 -1.7201457e-09 4.3865827e-10 1.4080397e-08 -379.21071 0 208026 -379.21071 -379.21071 -6.049423e-09 -2.1548153e-09 -4.8019445e-09 -1.1191509e-08 -379.21071 0 Loop time of 0.649166 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.209597861 -379.210712275 -379.210712275 Force two-norm initial, final = 0.506462 1.36553e-11 Force max component initial, final = 0.359817 9.79404e-12 Final line search alpha, max atom move = 1 9.79404e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53667 | 0.53667 | 0.53667 | 0.0 | 82.67 Neigh | 0.037875 | 0.037875 | 0.037875 | 0.0 | 5.83 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 3.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.09 Other | | 0.05446 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 208026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208026 -379.1854 -379.1854 19.544442 -250.93573 35.618785 273.95027 -379.1854 0 208100 -379.1858 -379.1858 -16.731699 -22.780857 -19.779069 -7.6351721 -379.1858 0 208200 -379.18582 -379.18582 -1.0536785 11.777876 2.736302 -17.675214 -379.18582 0 208300 -379.18582 -379.18582 -1.3290552 1.1222906 -4.1634975 -0.94595869 -379.18582 0 208400 -379.18582 -379.18582 0.12564192 0.069935304 0.087646198 0.21934426 -379.18582 0 208500 -379.18582 -379.18582 0.00042812633 0.00032803131 0.00044602238 0.00051032529 -379.18582 0 208600 -379.18582 -379.18582 3.0603824e-05 2.8003138e-05 3.6108818e-05 2.7699516e-05 -379.18582 0 208700 -379.18582 -379.18582 -4.6030418e-08 1.354548e-07 -3.2156165e-07 4.8015602e-08 -379.18582 0 208800 -379.18582 -379.18582 4.2737359e-09 1.2231315e-08 -8.792734e-09 9.3826271e-09 -379.18582 0 208835 -379.18582 -379.18582 6.5715427e-09 8.318154e-09 5.772484e-09 5.6239902e-09 -379.18582 0 Loop time of 0.885244 on 1 procs for 809 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 = -379.185400552 -379.185822791 -379.185822791 Force two-norm initial, final = 0.328751 1.09646e-11 Force max component initial, final = 0.239834 7.28437e-12 Final line search alpha, max atom move = 1 7.28437e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73145 | 0.73145 | 0.73145 | 0.0 | 82.63 Neigh | 0.047967 | 0.047967 | 0.047967 | 0.0 | 5.42 Comm | 0.027403 | 0.027403 | 0.027403 | 0.0 | 3.10 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.07741 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208835 -379.18259 -379.18259 33.835614 -5.6458307 -1.8123604 108.96503 -379.18259 0 208900 -379.18266 -379.18266 0.80078897 5.3268906 -9.9128525 6.9883288 -379.18266 0 209000 -379.18267 -379.18267 -0.454353 0.19479266 -0.6498938 -0.90795785 -379.18267 0 209100 -379.18267 -379.18267 -1.1813261 -1.4281131 -0.60846721 -1.5073982 -379.18267 0 209200 -379.18267 -379.18267 -0.03528487 0.10090098 0.0065012456 -0.21325684 -379.18267 0 209300 -379.18267 -379.18267 -0.050983694 -0.018874482 -0.030582937 -0.10349366 -379.18267 0 209400 -379.18267 -379.18267 -0.01458925 0.0025831574 0.00080888535 -0.047159793 -379.18267 0 209500 -379.18267 -379.18267 -0.0021448974 -0.0038056165 -0.0047313765 0.0021023007 -379.18267 0 209600 -379.18267 -379.18267 -2.3947221e-05 -9.2946519e-05 4.6656278e-05 -2.5551421e-05 -379.18267 0 209696 -379.18267 -379.18267 -6.7568849e-09 -2.054266e-07 1.795113e-07 5.6446529e-09 -379.18267 0 Loop time of 0.902639 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.182588503 -379.182669712 -379.182669712 Force two-norm initial, final = 0.0967316 4.72616e-10 Force max component initial, final = 0.0954071 1.79879e-10 Final line search alpha, max atom move = 1 1.79879e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77848 | 0.77848 | 0.77848 | 0.0 | 86.25 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 1.64 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.10 Other | | 0.08214 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209696 -379.20114 -379.20114 38.610732 235.6315 -26.459987 -93.339318 -379.20114 0 209700 -379.20116 -379.20116 -52.616017 -43.762738 -39.48444 -74.600874 -379.20116 0 209800 -379.20126 -379.20126 1.2475442 6.3021268 -1.8752867 -0.68420747 -379.20126 0 209900 -379.20126 -379.20126 4.4143941 3.1718038 6.3847301 3.6866483 -379.20126 0 210000 -379.20126 -379.20126 1.2537113 4.7247106 -1.5797296 0.61615283 -379.20126 0 210100 -379.20126 -379.20126 0.14078763 0.28448219 -0.0078751659 0.14575587 -379.20126 0 210200 -379.20126 -379.20126 3.4261532e-05 -0.00014264435 -7.3810565e-05 0.00031923952 -379.20126 0 210300 -379.20126 -379.20126 3.3350326e-06 1.2509536e-05 2.4157136e-06 -4.920152e-06 -379.20126 0 210400 -379.20126 -379.20126 3.2365494e-07 6.7712903e-07 1.4580164e-07 1.4803415e-07 -379.20126 0 210487 -379.20126 -379.20126 3.3751443e-09 -1.041473e-08 1.0495064e-08 1.0045099e-08 -379.20126 0 Loop time of 0.866809 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.201140019 -379.201263512 -379.201263512 Force two-norm initial, final = 0.224079 1.62747e-11 Force max component initial, final = 0.206326 9.19019e-12 Final line search alpha, max atom move = 1 9.19019e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74675 | 0.74675 | 0.74675 | 0.0 | 86.15 Neigh | 0.013816 | 0.013816 | 0.013816 | 0.0 | 1.59 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 2.90 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.08004 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210487 -379.2403 -379.2403 -5.5836884 378.69785 -64.786046 -330.66287 -379.2403 0 210500 -379.24082 -379.24082 -4.3958198 -9.1582914 -29.576732 25.547564 -379.24082 0 210600 -379.24103 -379.24103 5.3387342 2.2976258 2.0034284 11.715148 -379.24103 0 210700 -379.24103 -379.24103 3.2323626 4.0608909 6.5815647 -0.94536788 -379.24103 0 210800 -379.24103 -379.24103 1.0917896 2.4297249 1.0896448 -0.24400084 -379.24103 0 210900 -379.24103 -379.24103 0.054337067 -0.09754436 0.10205792 0.15849765 -379.24103 0 211000 -379.24103 -379.24103 0.0092286953 0.012152388 0.010849595 0.0046841025 -379.24103 0 211100 -379.24103 -379.24103 0.0001034988 0.00013082673 6.0026175e-05 0.00011964348 -379.24103 0 211200 -379.24103 -379.24103 1.9930453e-07 7.3639789e-07 -8.1710321e-08 -5.677398e-08 -379.24103 0 211300 -379.24103 -379.24103 3.1967575e-09 -9.451008e-10 -8.0375308e-11 1.0615748e-08 -379.24103 0 Loop time of 0.934807 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.240298394 -379.241034058 -379.241034058 Force two-norm initial, final = 0.446947 1.26838e-11 Force max component initial, final = 0.331594 9.29671e-12 Final line search alpha, max atom move = 1 9.29671e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7745 | 0.7745 | 0.7745 | 0.0 | 82.85 Neigh | 0.046606 | 0.046606 | 0.046606 | 0.0 | 4.99 Comm | 0.028656 | 0.028656 | 0.028656 | 0.0 | 3.07 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.08397 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 211300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211300 -379.30101 -379.30101 -126.34205 308.29534 -94.053714 -593.26777 -379.30101 0 211400 -379.3033 -379.3033 -7.1711132 -4.3066757 -21.468907 4.2622436 -379.3033 0 211500 -379.30335 -379.30335 -0.21494488 1.348109 3.4875538 -5.4804974 -379.30335 0 211600 -379.30336 -379.30336 0.903003 3.9049596 -1.5905684 0.39461778 -379.30336 0 211700 -379.30336 -379.30336 0.084709926 0.29917973 -0.94007293 0.89502298 -379.30336 0 211800 -379.30336 -379.30336 0.0046260948 0.032362608 -0.017420994 -0.001063329 -379.30336 0 211900 -379.30336 -379.30336 0.0016318506 0.0013414303 0.0018425982 0.0017115232 -379.30336 0 212000 -379.30336 -379.30336 0.0001904016 0.00016343388 0.00021746178 0.00019030913 -379.30336 0 212100 -379.30336 -379.30336 -8.7597473e-09 -2.5679366e-08 2.7776177e-08 -2.8376052e-08 -379.30336 0 212159 -379.30336 -379.30336 7.501945e-09 1.0139062e-08 -1.0737895e-08 2.3104668e-08 -379.30336 0 Loop time of 0.978179 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.301013356 -379.303360272 -379.303360272 Force two-norm initial, final = 0.599509 2.58596e-11 Force max component initial, final = 0.519401 2.02306e-11 Final line search alpha, max atom move = 1 2.02306e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79058 | 0.79058 | 0.79058 | 0.0 | 80.82 Neigh | 0.06934 | 0.06934 | 0.06934 | 0.0 | 7.09 Comm | 0.031046 | 0.031046 | 0.031046 | 0.0 | 3.17 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.09 Other | | 0.08609 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212159 -379.38959 -379.38959 -290.3476 66.37184 -97.809979 -839.60465 -379.38959 0 212200 -379.394 -379.394 -14.729963 37.614629 66.903068 -148.70759 -379.394 0 212300 -379.3944 -379.3944 -1.8032257 -1.5883648 -1.4786068 -2.3427056 -379.3944 0 212400 -379.39441 -379.39441 -0.39162533 0.020327477 -0.45301598 -0.74218748 -379.39441 0 212500 -379.39441 -379.39441 -0.084857181 0.030188217 -0.060773726 -0.22398604 -379.39441 0 212600 -379.39441 -379.39441 4.9149214e-05 6.110582e-05 6.7263429e-05 1.9078392e-05 -379.39441 0 212700 -379.39441 -379.39441 2.0176788e-06 3.2095057e-06 3.5998776e-07 2.483543e-06 -379.39441 0 212800 -379.39441 -379.39441 2.0139648e-08 1.0107265e-07 -1.2786169e-07 8.7207985e-08 -379.39441 0 212808 -379.39441 -379.39441 1.302243e-08 1.4676048e-08 -1.0146418e-08 3.4537659e-08 -379.39441 0 Loop time of 0.736348 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.389585904 -379.394406711 -379.394406711 Force two-norm initial, final = 0.758547 3.50137e-11 Force max component initial, final = 0.734803 3.02282e-11 Final line search alpha, max atom move = 1 3.02282e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57917 | 0.57917 | 0.57917 | 0.0 | 78.65 Neigh | 0.069886 | 0.069886 | 0.069886 | 0.0 | 9.49 Comm | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.26 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.06247 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 141 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 : 212808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212808 -379.51163 -379.51163 -328.58874 17.602982 -73.901962 -929.46725 -379.51163 0 212900 -379.51735 -379.51735 -2.8052463 -3.3487711 1.6658116 -6.7327794 -379.51735 0 213000 -379.51737 -379.51737 -3.4948892 -7.4481206 -10.102996 7.0664489 -379.51737 0 213100 -379.51737 -379.51737 -0.097806244 -0.090279268 -0.39752386 0.19438439 -379.51737 0 213200 -379.51737 -379.51737 -0.11560864 -0.13480051 -0.10898781 -0.1030376 -379.51737 0 213300 -379.51737 -379.51737 -0.00020018413 -0.0059038889 -0.0053428896 0.010646226 -379.51737 0 213400 -379.51737 -379.51737 -1.680168e-06 -3.0347231e-05 -7.7787754e-06 3.3085503e-05 -379.51737 0 213500 -379.51737 -379.51737 -3.3812142e-07 -6.1028088e-07 -1.810071e-07 -2.2307627e-07 -379.51737 0 213600 -379.51737 -379.51737 -2.9609229e-08 -1.9079855e-09 -4.7180983e-08 -3.9738719e-08 -379.51737 0 213629 -379.51737 -379.51737 -8.1981588e-11 -7.1587953e-09 3.3669614e-09 3.5458891e-09 -379.51737 0 Loop time of 0.866782 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.511633308 -379.517368317 -379.517368317 Force two-norm initial, final = 0.838472 1.15256e-11 Force max component initial, final = 0.812983 6.25774e-12 Final line search alpha, max atom move = 1 6.25774e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72106 | 0.72106 | 0.72106 | 0.0 | 83.19 Neigh | 0.040687 | 0.040687 | 0.040687 | 0.0 | 4.69 Comm | 0.02659 | 0.02659 | 0.02659 | 0.0 | 3.07 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.09 Other | | 0.07746 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 213629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213629 -379.66131 -379.66131 -255.1996 139.36771 -25.027264 -879.93925 -379.66131 0 213700 -379.66623 -379.66623 -5.7202146 -37.681466 -0.89571564 21.416538 -379.66623 0 213800 -379.66635 -379.66635 -7.8657802 -8.674967 -5.3632124 -9.5591611 -379.66635 0 213900 -379.66635 -379.66635 1.230711 1.2822353 -1.438699 3.8485966 -379.66635 0 214000 -379.66635 -379.66635 -0.20042328 -0.26686945 0.029961315 -0.36436171 -379.66635 0 214100 -379.66635 -379.66635 -0.17884737 -0.054608001 0.0056861754 -0.48762027 -379.66635 0 214200 -379.66635 -379.66635 -0.00093393734 -0.022903168 -0.010652938 0.030754294 -379.66635 0 214300 -379.66635 -379.66635 0.0034955867 0.016980864 0.0010441029 -0.0075382064 -379.66635 0 214400 -379.66635 -379.66635 2.5227175e-07 -1.8990938e-08 3.3914079e-07 4.366654e-07 -379.66635 0 214500 -379.66635 -379.66635 2.6484257e-09 7.3285804e-09 5.4301971e-09 -4.8135004e-09 -379.66635 0 214600 -379.66635 -379.66635 -6.4452374e-09 -8.4403181e-09 -7.8702091e-09 -3.0251849e-09 -379.66635 0 214631 -379.66635 -379.66635 -9.5979742e-09 -1.3759605e-08 -1.0780583e-08 -4.2537347e-09 -379.66635 0 Loop time of 1.0749 on 1 procs for 1002 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.661309853 -379.66634958 -379.66634958 Force two-norm initial, final = 0.806147 1.57692e-11 Force max component initial, final = 0.769244 1.20222e-11 Final line search alpha, max atom move = 1 1.20222e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89582 | 0.89582 | 0.89582 | 0.0 | 83.34 Neigh | 0.044881 | 0.044881 | 0.044881 | 0.0 | 4.18 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 3.17 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.11 Other | | 0.09884 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 214631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214631 -379.8263 -379.8263 -139.17413 315.35848 41.15367 -774.03453 -379.8263 0 214700 -379.83015 -379.83015 6.9425696 10.302446 -7.3886499 17.913913 -379.83015 0 214800 -379.83025 -379.83025 1.9328563 3.1079098 -2.2709073 4.9615665 -379.83025 0 214900 -379.83025 -379.83025 -0.0036061745 -0.0018708202 -0.037523456 0.028575753 -379.83025 0 215000 -379.83025 -379.83025 0.0011005759 0.012780259 0.016451865 -0.025930396 -379.83025 0 215100 -379.83025 -379.83025 -4.2033742e-07 -4.1726077e-07 -4.0953415e-07 -4.3421734e-07 -379.83025 0 215200 -379.83025 -379.83025 -1.0897841e-09 1.1061057e-09 -4.7519162e-10 -3.9002664e-09 -379.83025 0 215230 -379.83025 -379.83025 5.2913886e-09 6.1163579e-09 5.6915907e-09 4.0662172e-09 -379.83025 0 Loop time of 0.664253 on 1 procs for 599 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 = -379.826297923 -379.83024956 -379.83024956 Force two-norm initial, final = 0.75869 8.60469e-12 Force max component initial, final = 0.676409 5.34243e-12 Final line search alpha, max atom move = 1 5.34243e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.543 | 0.543 | 0.543 | 0.0 | 81.75 Neigh | 0.03864 | 0.03864 | 0.03864 | 0.0 | 5.82 Comm | 0.021164 | 0.021164 | 0.021164 | 0.0 | 3.19 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.06063 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 215230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215230 -379.99387 -379.99387 -37.327628 456.02538 111.90066 -679.90892 -379.99387 0 215300 -379.99681 -379.99681 1.432454 6.12798 -17.794505 15.963887 -379.99681 0 215400 -379.99688 -379.99688 -0.38372263 -0.30657435 -0.28501328 -0.55958026 -379.99688 0 215500 -379.99688 -379.99688 -0.23067093 -0.34191795 -0.2592385 -0.090856347 -379.99688 0 215600 -379.99688 -379.99688 -0.0074300174 -0.1358048 0.47178987 -0.35827513 -379.99688 0 215700 -379.99688 -379.99688 0.21543645 0.33688089 0.090462904 0.21896556 -379.99688 0 215800 -379.99688 -379.99688 0.0019571266 0.0072037166 -0.0063916952 0.0050593585 -379.99688 0 215900 -379.99688 -379.99688 0.00092708622 0.0051989277 0.0023624584 -0.0047801274 -379.99688 0 216000 -379.99688 -379.99688 -7.0060439e-07 -7.0402152e-07 -7.0826877e-07 -6.8952288e-07 -379.99688 0 216069 -379.99688 -379.99688 2.5709393e-09 2.8326815e-08 -1.9029828e-08 -1.5841688e-09 -379.99688 0 Loop time of 0.868695 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.993874276 -379.996881563 -379.996881563 Force two-norm initial, final = 0.745448 3.82666e-11 Force max component initial, final = 0.594036 2.47389e-11 Final line search alpha, max atom move = 1 2.47389e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73323 | 0.73323 | 0.73323 | 0.0 | 84.41 Neigh | 0.028091 | 0.028091 | 0.028091 | 0.0 | 3.23 Comm | 0.026555 | 0.026555 | 0.026555 | 0.0 | 3.06 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.07979 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 216069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216069 -380.15346 -380.15346 -12.04902 463.65336 162.064 -661.86442 -380.15346 0 216100 -380.1557 -380.1557 -25.748491 -108.95048 9.3544612 22.350543 -380.1557 0 216200 -380.15587 -380.15587 11.508467 3.8592749 5.2680426 25.398085 -380.15587 0 216300 -380.15589 -380.15589 -2.9895981 1.2517616 -0.51038401 -9.7101721 -380.15589 0 216400 -380.15589 -380.15589 -1.0897664 -0.76023403 -0.89681794 -1.6122471 -380.15589 0 216500 -380.15589 -380.15589 -0.97304353 -0.83565725 -0.7016955 -1.3817779 -380.15589 0 216600 -380.15589 -380.15589 0.0057000019 -0.023512872 0.0086148514 0.031998027 -380.15589 0 216700 -380.15589 -380.15589 -0.046999713 -0.0094734919 -0.070867507 -0.060658139 -380.15589 0 216800 -380.15589 -380.15589 2.0619606e-05 0.00027895049 0.0003003713 -0.00051746297 -380.15589 0 216900 -380.15589 -380.15589 4.4888528e-07 -5.20249e-06 7.9042258e-06 -1.3550799e-06 -380.15589 0 217000 -380.15589 -380.15589 -2.1096429e-08 8.1962091e-08 -7.9685872e-08 -6.5565505e-08 -380.15589 0 217070 -380.15589 -380.15589 -7.4308865e-09 3.5873551e-09 2.0184627e-08 -4.6064642e-08 -380.15589 0 Loop time of 1.13912 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.153455633 -380.155887639 -380.155887639 Force two-norm initial, final = 0.738974 4.56378e-11 Force max component initial, final = 0.578228 4.02573e-11 Final line search alpha, max atom move = 1 4.02573e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89215 | 0.89215 | 0.89215 | 0.0 | 78.32 Neigh | 0.1089 | 0.1089 | 0.1089 | 0.0 | 9.56 Comm | 0.037884 | 0.037884 | 0.037884 | 0.0 | 3.33 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.09 Other | | 0.09891 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 208 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 : 217070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217070 -380.29859 -380.29859 -77.757427 298.20471 174.72788 -706.20487 -380.29859 0 217100 -380.30052 -380.30052 -9.703073 -73.581553 -64.519602 108.99194 -380.30052 0 217200 -380.30066 -380.30066 0.88242167 -1.5852662 2.3890905 1.8434408 -380.30066 0 217300 -380.30067 -380.30067 -2.3000845 -0.69208405 -3.0398223 -3.1683471 -380.30067 0 217400 -380.30067 -380.30067 0.84343256 1.8081528 0.77482684 -0.052681934 -380.30067 0 217500 -380.30067 -380.30067 -0.38401275 -0.45282486 -0.36991559 -0.3292978 -380.30067 0 217600 -380.30067 -380.30067 -0.0059773816 -0.013810121 -0.002012836 -0.0021091877 -380.30067 0 217700 -380.30067 -380.30067 -0.0034276807 -0.015351511 0.0039239867 0.0011444821 -380.30067 0 217800 -380.30067 -380.30067 -2.0811818e-06 -1.5405589e-05 -1.9739188e-05 2.8901232e-05 -380.30067 0 217900 -380.30067 -380.30067 -6.7606835e-09 -1.0043646e-08 -2.237246e-08 1.2134055e-08 -380.30067 0 217965 -380.30067 -380.30067 -1.5015796e-08 -2.1800017e-08 -1.2204504e-08 -1.1042867e-08 -380.30067 0 Loop time of 0.906542 on 1 procs for 895 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.298589007 -380.300666901 -380.300666901 Force two-norm initial, final = 0.702272 2.68429e-11 Force max component initial, final = 0.616945 1.90386e-11 Final line search alpha, max atom move = 1 1.90386e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76614 | 0.76614 | 0.76614 | 0.0 | 84.51 Neigh | 0.026564 | 0.026564 | 0.026564 | 0.0 | 2.93 Comm | 0.028014 | 0.028014 | 0.028014 | 0.0 | 3.09 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.10 Other | | 0.08475 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217965 -380.42482 -380.42482 -132.5538 110.78435 194.96678 -703.41254 -380.42482 0 218000 -380.42639 -380.42639 48.072211 47.51373 -27.376737 124.07964 -380.42639 0 218100 -380.4265 -380.4265 -3.9912079 -8.6409715 -0.74085907 -2.591793 -380.4265 0 218200 -380.4265 -380.4265 -0.36917362 -1.6277468 0.065930779 0.45429519 -380.4265 0 218300 -380.4265 -380.4265 0.43447302 -0.88050345 0.97007858 1.2138439 -380.4265 0 218400 -380.4265 -380.4265 -0.0034410246 -0.0091706064 -0.011271398 0.01011893 -380.4265 0 218500 -380.4265 -380.4265 0.00024801656 4.6876699e-05 2.1288064e-05 0.00067588493 -380.4265 0 218600 -380.4265 -380.4265 0.00011854727 0.00016014671 5.9886418e-05 0.00013560867 -380.4265 0 218700 -380.4265 -380.4265 1.1300032e-06 9.4789564e-07 8.8259283e-07 1.5595212e-06 -380.4265 0 218747 -380.4265 -380.4265 8.8521148e-09 1.2197949e-08 2.3648705e-09 1.1993525e-08 -380.4265 0 Loop time of 0.839641 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.424818531 -380.426499062 -380.426499062 Force two-norm initial, final = 0.656613 4.40478e-11 Force max component initial, final = 0.614463 1.06529e-11 Final line search alpha, max atom move = 1 1.06529e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68229 | 0.68229 | 0.68229 | 0.0 | 81.26 Neigh | 0.053745 | 0.053745 | 0.053745 | 0.0 | 6.40 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 3.22 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.09 Other | | 0.07559 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 218747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218747 -380.52755 -380.52755 -161.03824 -69.052347 221.38085 -635.44323 -380.52755 0 218800 -380.52872 -380.52872 -29.901727 -58.140813 -44.874422 13.310052 -380.52872 0 218900 -380.52882 -380.52882 13.490754 30.15285 19.078389 -8.7589779 -380.52882 0 219000 -380.52884 -380.52884 6.0913011 1.8323801 2.4812851 13.960238 -380.52884 0 219100 -380.52884 -380.52884 0.06350632 -2.7460286 2.8860363 0.050511297 -380.52884 0 219200 -380.52884 -380.52884 0.029718119 0.023457058 0.48465123 -0.41895394 -380.52884 0 219300 -380.52884 -380.52884 0.049867103 0.018347791 0.069910821 0.061342696 -380.52884 0 219400 -380.52884 -380.52884 -0.049223492 0.012237941 -0.21053646 0.050628038 -380.52884 0 219500 -380.52884 -380.52884 -0.0055611533 -0.0053382861 -0.0057542102 -0.0055909635 -380.52884 0 219600 -380.52884 -380.52884 -2.071761e-06 -1.638976e-06 -1.2713123e-06 -3.3049946e-06 -380.52884 0 219700 -380.52884 -380.52884 -3.1966477e-09 -6.5362032e-09 -5.1403301e-09 2.0865902e-09 -380.52884 0 219769 -380.52884 -380.52884 -3.7876824e-09 -3.8332673e-09 -1.8935483e-09 -5.6362315e-09 -380.52884 0 Loop time of 1.16189 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527547772 -380.528841719 -380.528841719 Force two-norm initial, final = 0.599811 6.43255e-12 Force max component initial, final = 0.555033 4.92406e-12 Final line search alpha, max atom move = 1 4.92406e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87669 | 0.87669 | 0.87669 | 0.0 | 75.45 Neigh | 0.14372 | 0.14372 | 0.14372 | 0.0 | 12.37 Comm | 0.041397 | 0.041397 | 0.041397 | 0.0 | 3.56 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.09 Other | | 0.09878 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 286 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219769 -380.60391 -380.60391 -190.59831 -266.01624 230.05857 -535.83727 -380.60391 0 219800 -380.60477 -380.60477 82.176281 50.536868 81.714704 114.27727 -380.60477 0 219900 -380.60486 -380.60486 3.2891011 7.656313 3.3476838 -1.1366936 -380.60486 0 220000 -380.60487 -380.60487 -1.1048667 0.86736815 3.1667749 -7.348743 -380.60487 0 220100 -380.60487 -380.60487 -0.37752785 -1.296389 -0.89366965 1.0574751 -380.60487 0 220200 -380.60487 -380.60487 -0.0012413471 0.011646436 0.028279199 -0.043649676 -380.60487 0 220300 -380.60487 -380.60487 -0.0016378789 -0.00093453933 -0.0022182274 -0.0017608699 -380.60487 0 220400 -380.60487 -380.60487 2.8390689e-06 -4.8403353e-05 4.3146971e-05 1.3773589e-05 -380.60487 0 220500 -380.60487 -380.60487 5.5690674e-07 -1.7402193e-06 -7.695082e-07 4.1804477e-06 -380.60487 0 220600 -380.60487 -380.60487 -1.3067686e-08 -2.6130368e-08 -9.0689424e-09 -4.0037478e-09 -380.60487 0 220624 -380.60487 -380.60487 1.5808008e-09 -2.5222087e-09 -4.2182524e-09 1.1482864e-08 -380.60487 0 Loop time of 0.869907 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 = -380.603912161 -380.604866379 -380.604866379 Force two-norm initial, final = 0.566483 1.10886e-11 Force max component initial, final = 0.467974 1.00298e-11 Final line search alpha, max atom move = 1 1.00298e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7416 | 0.7416 | 0.7416 | 0.0 | 85.25 Neigh | 0.018604 | 0.018604 | 0.018604 | 0.0 | 2.14 Comm | 0.026427 | 0.026427 | 0.026427 | 0.0 | 3.04 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.10 Other | | 0.08222 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220624 -380.6541 -380.6541 -228.94538 -477.11048 206.24101 -415.96666 -380.6541 0 220700 -380.65473 -380.65473 0.41512613 13.888144 1.8125455 -14.455311 -380.65473 0 220800 -380.65476 -380.65476 -0.39594811 0.067409006 -0.61146585 -0.64378747 -380.65476 0 220900 -380.65476 -380.65476 0.23492217 0.61624577 0.29782553 -0.20930479 -380.65476 0 221000 -380.65476 -380.65476 0.0053213197 0.017886702 0.022122276 -0.024045019 -380.65476 0 221100 -380.65476 -380.65476 4.630849e-05 -5.8370074e-05 0.00012115735 7.6138199e-05 -380.65476 0 221195 -380.65476 -380.65476 5.3409352e-08 -2.6730522e-09 1.623239e-08 1.4666872e-07 -380.65476 0 Loop time of 0.580634 on 1 procs for 571 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 = -380.654100571 -380.654761227 -380.654761227 Force two-norm initial, final = 0.58578 2.15972e-10 Force max component initial, final = 0.416625 1.28076e-10 Final line search alpha, max atom move = 1 1.28076e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47736 | 0.47736 | 0.47736 | 0.0 | 82.21 Neigh | 0.030352 | 0.030352 | 0.030352 | 0.0 | 5.23 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.05365 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 221195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221195 -380.67963 -380.67963 -201.54683 -576.42372 216.15958 -244.37635 -380.67963 0 221200 -380.67982 -380.67982 192.58713 52.20556 372.0611 153.49474 -380.67982 0 221300 -380.67997 -380.67997 6.7607208 5.8753261 9.5454138 4.8614226 -380.67997 0 221400 -380.67997 -380.67997 -4.0016317 -6.360764 -4.6885408 -0.9555905 -380.67997 0 221500 -380.67997 -380.67997 0.99191631 1.7502064 0.91227568 0.31326687 -380.67997 0 221600 -380.67997 -380.67997 -0.00020452401 -0.072097146 0.063487632 0.0079959419 -380.67997 0 221700 -380.67997 -380.67997 -0.0037098054 -0.0048281813 -0.0028564141 -0.0034448209 -380.67997 0 221742 -380.67997 -380.67997 1.0604527e-05 0.00010594349 5.5450692e-06 -7.9674977e-05 -380.67997 0 Loop time of 0.575973 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.679632032 -380.679973949 -380.679973949 Force two-norm initial, final = 0.580302 1.50713e-07 Force max component initial, final = 0.503262 9.25152e-08 Final line search alpha, max atom move = 1 9.25152e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48073 | 0.48073 | 0.48073 | 0.0 | 83.46 Neigh | 0.021608 | 0.021608 | 0.021608 | 0.0 | 3.75 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 3.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.10 Other | | 0.05476 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221742 -380.6809 -380.6809 -104.05758 -524.72921 261.9697 -49.41321 -380.6809 0 221800 -380.68105 -380.68105 2.4375671 2.580794 4.0054178 0.72648941 -380.68105 0 221900 -380.68105 -380.68105 -0.178794 -5.0427936 0.85081709 3.6555945 -380.68105 0 222000 -380.68105 -380.68105 0.37955638 -0.69247087 -0.079391854 1.9105319 -380.68105 0 222100 -380.68105 -380.68105 0.0030048742 -0.058589307 -0.056517083 0.12412101 -380.68105 0 222200 -380.68105 -380.68105 -0.0010486565 -0.00077919762 -0.0019873953 -0.00037937647 -380.68105 0 222300 -380.68105 -380.68105 2.8733901e-05 -0.00016746278 -1.2496838e-05 0.00026616132 -380.68105 0 222400 -380.68105 -380.68105 3.076919e-06 4.6737999e-06 4.6254371e-06 -6.8480122e-08 -380.68105 0 222500 -380.68105 -380.68105 8.3629107e-10 2.3254271e-09 -9.3289006e-09 9.5123467e-09 -380.68105 0 222596 -380.68105 -380.68105 5.8537083e-11 -1.1110348e-08 7.4558661e-09 3.8300931e-09 -380.68105 0 Loop time of 0.862716 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.680903063 -380.681052567 -380.681052567 Force two-norm initial, final = 0.514255 1.22721e-11 Force max component initial, final = 0.458063 9.70147e-12 Final line search alpha, max atom move = 1 9.70147e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74575 | 0.74575 | 0.74575 | 0.0 | 86.44 Neigh | 0.0060897 | 0.0060897 | 0.0060897 | 0.0 | 0.71 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 2.98 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.08404 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 222596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222596 -380.63675 -380.63675 235.51653 152.96233 200.65762 352.92965 -380.63675 0 222600 -380.63687 -380.63687 -68.103161 -42.442635 -358.94518 197.07833 -380.63687 0 222700 -380.63708 -380.63708 0.37292377 5.0578238 3.8045037 -7.7435562 -380.63708 0 222800 -380.63708 -380.63708 -0.17605812 -0.17648399 -0.22485495 -0.12683543 -380.63708 0 222900 -380.63708 -380.63708 -0.0055458942 -0.0028503853 -0.0015725381 -0.012214759 -380.63708 0 223000 -380.63708 -380.63708 2.6841028e-06 -1.4467187e-05 1.1002773e-05 1.1516722e-05 -380.63708 0 223100 -380.63708 -380.63708 -2.4437482e-08 -1.4497916e-08 -2.4213877e-08 -3.4600653e-08 -380.63708 0 223129 -380.63708 -380.63708 5.469694e-09 5.8783892e-09 1.3441465e-08 -2.9107718e-09 -380.63708 0 Loop time of 0.543212 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636752084 -380.637083671 -380.637083671 Force two-norm initial, final = 0.382713 1.50762e-11 Force max component initial, final = 0.308068 1.17343e-11 Final line search alpha, max atom move = 1 1.17343e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45151 | 0.45151 | 0.45151 | 0.0 | 83.12 Neigh | 0.024459 | 0.024459 | 0.024459 | 0.0 | 4.50 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 3.09 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.04976 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 223129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223129 -380.609 -380.609 -3.2351054 -393.52767 261.53924 122.28312 -380.609 0 223200 -380.60912 -380.60912 0.29430413 1.6023273 -3.1886517 2.4692368 -380.60912 0 223300 -380.60912 -380.60912 0.047895095 0.036543489 0.06636508 0.040776717 -380.60912 0 223400 -380.60912 -380.60912 9.0064131e-05 -0.0012374754 0.0013667195 0.00014094836 -380.60912 0 223500 -380.60912 -380.60912 -4.6146738e-05 -4.6958077e-05 -6.1143151e-05 -3.0338985e-05 -380.60912 0 223600 -380.60912 -380.60912 -3.5037346e-08 -3.0126808e-08 -4.6791274e-08 -2.8193956e-08 -380.60912 0 223658 -380.60912 -380.60912 -5.6559555e-09 4.1685459e-09 -3.0910379e-09 -1.8045374e-08 -380.60912 0 Loop time of 0.518806 on 1 procs for 529 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.609002618 -380.609116239 -380.609116239 Force two-norm initial, final = 0.426407 1.68261e-11 Force max component initial, final = 0.34356 1.57529e-11 Final line search alpha, max atom move = 1 1.57529e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44914 | 0.44914 | 0.44914 | 0.0 | 86.57 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 0.60 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 2.99 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.11 Other | | 0.0504 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223658 -380.55964 -380.55964 125.65067 -227.36142 297.0038 307.30962 -380.55964 0 223700 -380.5599 -380.5599 1.2665514 -4.3890717 14.275711 -6.0869855 -380.5599 0 223800 -380.55991 -380.55991 -0.088039052 0.61352432 -1.2523968 0.37475531 -380.55991 0 223900 -380.55991 -380.55991 -0.80067043 -1.3023539 -0.96155719 -0.13810024 -380.55991 0 224000 -380.55991 -380.55991 -0.076813082 -0.063065558 -0.20764219 0.040268499 -380.55991 0 224100 -380.55991 -380.55991 -0.001688268 -0.0012926725 -0.00089826934 -0.0028738622 -380.55991 0 224200 -380.55991 -380.55991 -1.3901923e-08 2.6638242e-07 -3.4787177e-07 3.9783579e-08 -380.55991 0 224300 -380.55991 -380.55991 -7.9750125e-10 6.2397147e-10 -1.053392e-09 -1.9630832e-09 -380.55991 0 224340 -380.55991 -380.55991 -2.7783526e-09 -8.0210301e-09 6.5478891e-10 -9.6881666e-10 -380.55991 0 Loop time of 0.704466 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559644053 -380.559906021 -380.559906021 Force two-norm initial, final = 0.424799 7.20543e-12 Force max component initial, final = 0.268288 7.00465e-12 Final line search alpha, max atom move = 1 7.00465e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59917 | 0.59917 | 0.59917 | 0.0 | 85.05 Neigh | 0.016143 | 0.016143 | 0.016143 | 0.0 | 2.29 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 3.01 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.11 Other | | 0.06708 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 36 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 : 224340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224340 -380.49435 -380.49435 230.18974 -116.78741 304.02322 503.3334 -380.49435 0 224400 -380.49507 -380.49507 22.484242 23.698696 0.35975263 43.394277 -380.49507 0 224500 -380.49509 -380.49509 5.3614987 4.6858012 1.7780792 9.6206156 -380.49509 0 224600 -380.49509 -380.49509 1.8682188 0.54773901 1.3899771 3.6669402 -380.49509 0 224700 -380.49509 -380.49509 -0.29142068 0.28063843 -0.59956433 -0.55533614 -380.49509 0 224800 -380.49509 -380.49509 -0.2774417 0.44065671 -0.49271883 -0.78026298 -380.49509 0 224900 -380.49509 -380.49509 -0.07940343 -0.14812203 0.0020603556 -0.09214862 -380.49509 0 225000 -380.49509 -380.49509 -0.0025058344 -0.0020973325 -0.004456139 -0.00096403184 -380.49509 0 225100 -380.49509 -380.49509 1.5177728e-07 0.00016058415 -6.2978124e-05 -9.7150695e-05 -380.49509 0 225200 -380.49509 -380.49509 3.1045226e-09 -1.3044309e-08 1.6570085e-08 5.787792e-09 -380.49509 0 225240 -380.49509 -380.49509 -2.1880789e-08 -2.3364522e-08 -3.0206106e-09 -3.9257235e-08 -380.49509 0 Loop time of 0.974764 on 1 procs for 900 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 = -380.494348186 -380.495092539 -380.495092539 Force two-norm initial, final = 0.53063 4.03735e-11 Force max component initial, final = 0.439456 3.42735e-11 Final line search alpha, max atom move = 1 3.42735e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78511 | 0.78511 | 0.78511 | 0.0 | 80.54 Neigh | 0.072768 | 0.072768 | 0.072768 | 0.0 | 7.47 Comm | 0.030721 | 0.030721 | 0.030721 | 0.0 | 3.15 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.09 Other | | 0.08505 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 147 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225240 -380.42208 -380.42208 252.29191 -143.54748 271.8727 628.55052 -380.42208 0 225300 -380.42336 -380.42336 3.4666167 0.80966249 3.6348332 5.9553545 -380.42336 0 225400 -380.4234 -380.4234 0.46709015 0.86126631 1.4869567 -0.94695259 -380.4234 0 225500 -380.4234 -380.4234 0.039969521 0.07166586 -0.067835256 0.11607796 -380.4234 0 225600 -380.4234 -380.4234 -0.0024322816 -0.0024853535 -0.0023431331 -0.0024683581 -380.4234 0 225700 -380.4234 -380.4234 3.267582e-07 2.4215532e-07 1.8009262e-07 5.5802667e-07 -380.4234 0 225800 -380.4234 -380.4234 -1.4410807e-09 -4.0393567e-09 4.0195667e-11 -3.2408092e-10 -380.4234 0 225822 -380.4234 -380.4234 6.3000371e-09 3.8331565e-09 4.6759139e-09 1.0391041e-08 -380.4234 0 Loop time of 0.579058 on 1 procs for 582 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 = -380.42208391 -380.423402113 -380.423402113 Force two-norm initial, final = 0.622642 1.10216e-11 Force max component initial, final = 0.548863 9.07281e-12 Final line search alpha, max atom move = 1 9.07281e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47489 | 0.47489 | 0.47489 | 0.0 | 82.01 Neigh | 0.035652 | 0.035652 | 0.035652 | 0.0 | 6.16 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 3.12 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.04977 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 225822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225822 -380.35217 -380.35217 204.48517 -230.76534 227.09388 617.12697 -380.35217 0 225900 -380.35354 -380.35354 0.39528328 8.0919735 -3.1872355 -3.7188881 -380.35354 0 226000 -380.35355 -380.35355 0.97472591 0.89160764 1.0852706 0.94729947 -380.35355 0 226100 -380.35355 -380.35355 0.37184682 0.32728521 0.59411206 0.19414319 -380.35355 0 226200 -380.35355 -380.35355 0.0024403292 -0.23817265 0.20462843 0.04086521 -380.35355 0 226300 -380.35355 -380.35355 -0.00017494385 -0.0012170811 0.00078309904 -9.0849464e-05 -380.35355 0 226400 -380.35355 -380.35355 -3.1013686e-08 -1.0936519e-07 -6.6200827e-07 6.7833241e-07 -380.35355 0 226500 -380.35355 -380.35355 -3.6297829e-10 3.6936054e-09 5.5288853e-09 -1.0311426e-08 -380.35355 0 226575 -380.35355 -380.35355 -2.4124009e-09 -2.6709975e-09 -1.2506974e-09 -3.3155077e-09 -380.35355 0 Loop time of 0.699926 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.352170425 -380.353550144 -380.353550144 Force two-norm initial, final = 0.620677 4.06356e-12 Force max component initial, final = 0.538979 2.89527e-12 Final line search alpha, max atom move = 1 2.89527e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59531 | 0.59531 | 0.59531 | 0.0 | 85.05 Neigh | 0.02355 | 0.02355 | 0.02355 | 0.0 | 3.36 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 2.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.10 Other | | 0.05993 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 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 : 226575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226575 -380.29095 -380.29095 84.210363 -394.08364 165.67464 481.04009 -380.29095 0 226600 -380.29175 -380.29175 10.461068 11.277365 -5.7242971 25.830135 -380.29175 0 226700 -380.29183 -380.29183 -2.8323217 2.7301155 0.86839033 -12.095471 -380.29183 0 226800 -380.29184 -380.29184 0.48573047 -0.70471506 0.79242856 1.3694779 -380.29184 0 226900 -380.29184 -380.29184 -0.005072835 -0.0022822548 0.00092957952 -0.01386583 -380.29184 0 227000 -380.29184 -380.29184 6.8566898e-06 4.6688473e-06 4.8279591e-06 1.1073263e-05 -380.29184 0 227100 -380.29184 -380.29184 7.5879671e-08 1.3290502e-07 2.4410393e-08 7.0323602e-08 -380.29184 0 227200 -380.29184 -380.29184 -9.8119615e-09 -5.4524172e-09 -1.6170195e-08 -7.8132719e-09 -380.29184 0 227208 -380.29184 -380.29184 4.662029e-09 -1.5379522e-10 8.8284722e-09 5.3114102e-09 -380.29184 0 Loop time of 0.663778 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.29095311 -380.291840258 -380.291840258 Force two-norm initial, final = 0.569817 9.26967e-12 Force max component initial, final = 0.420186 7.71156e-12 Final line search alpha, max atom move = 1 7.71156e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54389 | 0.54389 | 0.54389 | 0.0 | 81.94 Neigh | 0.043529 | 0.043529 | 0.043529 | 0.0 | 6.56 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 3.01 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.05563 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 90 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 : 227208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227208 -380.2434 -380.2434 8.7158504 -385.32028 98.307234 313.1606 -380.2434 0 227300 -380.2438 -380.2438 0.58361006 -2.155864 1.1745352 2.732159 -380.2438 0 227400 -380.2438 -380.2438 -0.61653785 -0.33832901 -1.4072854 -0.10399912 -380.2438 0 227500 -380.2438 -380.2438 -0.20851457 -0.65857349 0.49423141 -0.46120162 -380.2438 0 227600 -380.2438 -380.2438 0.0049734225 -0.0075293993 0.075258759 -0.052809092 -380.2438 0 227700 -380.2438 -380.2438 -0.00045648917 -2.3262105e-05 -0.0012698404 -7.6364996e-05 -380.2438 0 227800 -380.2438 -380.2438 2.6582464e-05 3.8155282e-05 6.295588e-06 3.5296523e-05 -380.2438 0 227864 -380.2438 -380.2438 -1.0180375e-06 -4.1532976e-06 -1.9759349e-06 3.0751199e-06 -380.2438 0 Loop time of 0.594007 on 1 procs for 656 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.24339951 -380.243799389 -380.243799389 Force two-norm initial, final = 0.446138 4.88223e-09 Force max component initial, final = 0.336599 3.62903e-09 Final line search alpha, max atom move = 1 3.62903e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51082 | 0.51082 | 0.51082 | 0.0 | 86.00 Neigh | 0.015565 | 0.015565 | 0.015565 | 0.0 | 2.62 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 2.86 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04995 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 227864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227864 -380.21578 -380.21578 -21.771675 -219.71922 28.974481 125.42972 -380.21578 0 227900 -380.21586 -380.21586 -2.7152232 3.8462982 -7.2661786 -4.7257891 -380.21586 0 228000 -380.21586 -380.21586 -3.9789346 1.3475609 -4.4407553 -8.8436092 -380.21586 0 228100 -380.21586 -380.21586 -0.01288419 0.086039258 0.069352945 -0.19404477 -380.21586 0 228200 -380.21586 -380.21586 -0.0023800085 -0.061329463 -0.0096135659 0.063803003 -380.21586 0 228300 -380.21586 -380.21586 -8.9936959e-06 -3.7078819e-05 1.5331141e-05 -5.2334104e-06 -380.21586 0 228400 -380.21586 -380.21586 5.4383318e-07 1.0522549e-06 1.280614e-06 -7.0136935e-07 -380.21586 0 228426 -380.21586 -380.21586 1.3859286e-08 1.8138484e-07 -1.0471285e-07 -3.5094133e-08 -380.21586 0 Loop time of 0.532825 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215775631 -380.215863301 -380.215863301 Force two-norm initial, final = 0.224006 2.258e-10 Force max component initial, final = 0.19194 1.58471e-10 Final line search alpha, max atom move = 1 1.58471e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46079 | 0.46079 | 0.46079 | 0.0 | 86.48 Neigh | 0.010277 | 0.010277 | 0.010277 | 0.0 | 1.93 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 2.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.0461 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228426 -380.21202 -380.21202 -41.518606 -9.3728159 -42.833968 -72.349032 -380.21202 0 228500 -380.21205 -380.21205 -6.2754732 -7.2772175 -6.4382392 -5.1109629 -380.21205 0 228600 -380.21206 -380.21206 0.89651901 -0.7878053 0.028894377 3.4484679 -380.21206 0 228700 -380.21206 -380.21206 0.31920326 -0.49701941 0.17065842 1.2839708 -380.21206 0 228800 -380.21206 -380.21206 -0.0013169238 -0.00073064142 0.00081304226 -0.0040331722 -380.21206 0 228900 -380.21206 -380.21206 -5.2938715e-05 -0.00034055405 -0.00023629583 0.00041803374 -380.21206 0 229000 -380.21206 -380.21206 -3.5585771e-08 2.6199421e-09 -7.7153691e-08 -3.2223565e-08 -380.21206 0 229066 -380.21206 -380.21206 -7.1983691e-09 -1.8050707e-08 2.196641e-09 -5.741041e-09 -380.21206 0 Loop time of 0.593563 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.212015964 -380.212056146 -380.212056146 Force two-norm initial, final = 0.0763457 1.83131e-11 Force max component initial, final = 0.0632014 1.57679e-11 Final line search alpha, max atom move = 1 1.57679e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51696 | 0.51696 | 0.51696 | 0.0 | 87.09 Neigh | 0.008106 | 0.008106 | 0.008106 | 0.0 | 1.37 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 2.79 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05122 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 17 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 : 229066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229066 -380.23196 -380.23196 -59.387431 186.70636 -111.58808 -253.28058 -380.23196 0 229100 -380.2322 -380.2322 -0.28798118 7.9992581 -2.1850605 -6.6781411 -380.2322 0 229200 -380.23224 -380.23224 -0.60737608 -1.8065915 0.88932988 -0.90486664 -380.23224 0 229300 -380.23224 -380.23224 -0.037595727 -0.41890788 0.64322051 -0.33709981 -380.23224 0 229400 -380.23224 -380.23224 -0.056029223 -0.078864677 -0.029076289 -0.060146704 -380.23224 0 229500 -380.23224 -380.23224 -1.1510949e-06 -1.6098417e-06 -1.6174751e-06 -2.2596792e-07 -380.23224 0 229600 -380.23224 -380.23224 -4.4655694e-09 -3.5830504e-10 -9.9346054e-09 -3.1037979e-09 -380.23224 0 229700 -380.23224 -380.23224 -1.062258e-10 -6.2575677e-10 -2.01231e-09 2.3193893e-09 -380.23224 0 229799 -380.23224 -380.23224 3.052716e-09 -1.0041865e-09 5.0186273e-09 5.1437071e-09 -380.23224 0 Loop time of 0.693831 on 1 procs for 733 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.231964287 -380.232241693 -380.232241693 Force two-norm initial, final = 0.296023 6.39911e-12 Force max component initial, final = 0.221249 4.49352e-12 Final line search alpha, max atom move = 1 4.49352e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58985 | 0.58985 | 0.58985 | 0.0 | 85.01 Neigh | 0.026749 | 0.026749 | 0.026749 | 0.0 | 3.86 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 2.86 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.05663 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 61 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 : 229799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229799 -380.27212 -380.27212 -107.18434 276.78802 -179.09399 -419.24706 -380.27212 0 229800 -380.27219 -380.27219 137.48204 223.22119 79.046654 110.17827 -380.27219 0 229900 -380.27284 -380.27284 14.049235 6.2541134 12.518808 23.374785 -380.27284 0 230000 -380.27286 -380.27286 2.1363892 1.8610093 4.3347079 0.21345047 -380.27286 0 230100 -380.27286 -380.27286 -1.8169256 -1.2437778 -0.6284504 -3.5785485 -380.27286 0 230200 -380.27286 -380.27286 -0.32706097 -0.08431236 -0.65374966 -0.24312089 -380.27286 0 230300 -380.27286 -380.27286 -0.0081065785 0.15972406 -0.17496479 -0.0090790018 -380.27286 0 230400 -380.27286 -380.27286 -0.0019896078 0.018079642 -0.01126197 -0.012786496 -380.27286 0 230500 -380.27286 -380.27286 -0.012869441 0.014777338 0.0054887393 -0.0588744 -380.27286 0 230600 -380.27286 -380.27286 -0.00014846613 -0.00019412082 -0.00011356165 -0.00013771594 -380.27286 0 230700 -380.27286 -380.27286 1.525674e-07 1.7981642e-07 8.6396984e-08 1.9148881e-07 -380.27286 0 230767 -380.27286 -380.27286 4.8659985e-09 4.1753092e-09 -1.4089412e-09 1.1831627e-08 -380.27286 0 Loop time of 1.08596 on 1 procs for 968 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 = -380.272118658 -380.272858964 -380.272858964 Force two-norm initial, final = 0.473309 1.12742e-11 Force max component initial, final = 0.366204 1.03359e-11 Final line search alpha, max atom move = 1 1.03359e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89819 | 0.89819 | 0.89819 | 0.0 | 82.71 Neigh | 0.06602 | 0.06602 | 0.06602 | 0.0 | 6.08 Comm | 0.031716 | 0.031716 | 0.031716 | 0.0 | 2.92 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.09 Other | | 0.08886 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 230767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230767 -380.32841 -380.32841 -208.82419 185.9107 -245.43266 -566.95061 -380.32841 0 230800 -380.32958 -380.32958 -6.4530847 -18.142706 -8.7706776 7.5541298 -380.32958 0 230900 -380.32973 -380.32973 -1.7145601 -0.53413122 -1.5941571 -3.0153921 -380.32973 0 231000 -380.32973 -380.32973 -0.073541103 -0.29178857 -0.21528044 0.28644569 -380.32973 0 231100 -380.32973 -380.32973 0.025774584 0.029635484 0.022575703 0.025112565 -380.32973 0 231200 -380.32973 -380.32973 -0.00081352612 -0.00083170654 -0.00081786279 -0.00079100904 -380.32973 0 231300 -380.32973 -380.32973 -1.8968122e-06 -2.4174449e-06 -1.7091319e-06 -1.5638599e-06 -380.32973 0 231301 -380.32973 -380.32973 1.206284e-07 -2.1377851e-09 -2.2140294e-08 3.8616327e-07 -380.32973 0 Loop time of 0.585905 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.328411441 -380.329727468 -380.329727468 Force two-norm initial, final = 0.575113 7.44017e-10 Force max component initial, final = 0.495169 3.37303e-10 Final line search alpha, max atom move = 1 3.37303e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4902 | 0.4902 | 0.4902 | 0.0 | 83.66 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 4.45 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 2.99 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.10 Other | | 0.05143 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 231301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231301 -380.39562 -380.39562 -248.75539 149.51353 -299.38597 -596.39374 -380.39562 0 231400 -380.39696 -380.39696 -19.285906 -12.997949 -11.575848 -33.283919 -380.39696 0 231500 -380.39699 -380.39699 -3.1128132 -10.72507 -3.0080256 4.3946555 -380.39699 0 231600 -380.39699 -380.39699 0.23659293 -0.12990671 0.76509383 0.074591654 -380.39699 0 231699 -380.39699 -380.39699 0.10929469 0.16063841 0.063047751 0.10419792 -380.39699 0 Loop time of 0.439791 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.395624128 -380.396991899 -380.396991899 Force two-norm initial, final = 0.60917 0.000176104 Force max component initial, final = 0.52079 0.000140223 Final line search alpha, max atom move = 1 0.000140223 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35086 | 0.35086 | 0.35086 | 0.0 | 79.78 Neigh | 0.039245 | 0.039245 | 0.039245 | 0.0 | 8.92 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 3.09 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.08 Other | | 0.03567 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231699 -380.4638 -380.4638 -214.02677 176.51443 -346.01749 -472.57725 -380.4638 0 231700 -380.46387 -380.46387 156.09127 324.11832 66.061825 78.093683 -380.46387 0 231800 -380.46459 -380.46459 0.81596646 -0.072707902 0.97025142 1.5503559 -380.46459 0 231900 -380.46459 -380.46459 1.344367 0.74995526 0.98068757 2.3024581 -380.46459 0 232000 -380.46459 -380.46459 0.28213324 0.71742471 0.57656559 -0.44759059 -380.46459 0 232100 -380.46459 -380.46459 -0.010200457 0.015799705 -0.14963938 0.10323831 -380.46459 0 232200 -380.46459 -380.46459 0.031751955 0.041958968 0.027538822 0.025758076 -380.46459 0 232300 -380.46459 -380.46459 0.00050636093 0.00066606829 0.00029212954 0.00056088494 -380.46459 0 232400 -380.46459 -380.46459 2.5424924e-06 2.0030704e-06 2.5412341e-06 3.0831726e-06 -380.46459 0 232500 -380.46459 -380.46459 3.6339267e-10 -4.6977083e-09 7.2338659e-09 -1.4459796e-09 -380.46459 0 232511 -380.46459 -380.46459 -6.8023472e-09 1.0447745e-08 -2.9948624e-09 -2.7859924e-08 -380.46459 0 Loop time of 1.03804 on 1 procs for 812 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 = -380.463801906 -380.464592339 -380.464592339 Force two-norm initial, final = 0.541822 2.63473e-11 Force max component initial, final = 0.412589 2.43244e-11 Final line search alpha, max atom move = 1 2.43244e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88343 | 0.88343 | 0.88343 | 0.0 | 85.11 Neigh | 0.022557 | 0.022557 | 0.022557 | 0.0 | 2.17 Comm | 0.041128 | 0.041128 | 0.041128 | 0.0 | 3.96 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.08 Other | | 0.08995 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232511 -380.52086 -380.52086 -100.74972 309.54196 -356.71569 -255.07545 -380.52086 0 232600 -380.52112 -380.52112 0.079744261 -10.780091 7.0225877 3.9967359 -380.52112 0 232700 -380.52112 -380.52112 -0.0040325702 -0.018491486 -0.23686954 0.24326331 -380.52112 0 232785 -380.52112 -380.52112 0.00036582681 0.0085692705 -0.018009889 0.010538099 -380.52112 0 Loop time of 0.285077 on 1 procs for 274 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 = -380.520857894 -380.521117775 -380.521117775 Force two-norm initial, final = 0.47048 2.4226e-05 Force max component initial, final = 0.311387 1.57241e-05 Final line search alpha, max atom move = 1 1.57241e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23649 | 0.23649 | 0.23649 | 0.0 | 82.96 Neigh | 0.016642 | 0.016642 | 0.016642 | 0.0 | 5.84 Comm | 0.008323 | 0.008323 | 0.008323 | 0.0 | 2.92 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.10 Other | | 0.02329 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232785 -380.55753 -380.55753 32.873385 483.31042 -327.69131 -56.998958 -380.55753 0 232800 -380.55766 -380.55766 -8.9940581 -12.029027 -5.5171087 -9.4360385 -380.55766 0 232900 -380.55767 -380.55767 0.31055136 -0.48986244 0.4836665 0.93785003 -380.55767 0 233000 -380.55767 -380.55767 0.96170959 0.82704936 -0.29042 2.3484994 -380.55767 0 233100 -380.55767 -380.55767 0.24877975 1.4086439 0.55218376 -1.2144884 -380.55767 0 233200 -380.55767 -380.55767 0.0067292975 0.052625917 -0.022625162 -0.009812862 -380.55767 0 233300 -380.55767 -380.55767 5.296851e-05 -0.0054201841 0.0039480474 0.0016310422 -380.55767 0 233400 -380.55767 -380.55767 2.3159064e-07 -5.2440593e-06 -4.0601098e-06 9.998941e-06 -380.55767 0 233500 -380.55767 -380.55767 -3.2494818e-07 -1.0452668e-06 4.8163117e-07 -4.1120892e-07 -380.55767 0 233567 -380.55767 -380.55767 4.0512705e-09 3.7560448e-09 4.4632863e-09 3.9344804e-09 -380.55767 0 Loop time of 1.0129 on 1 procs for 782 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 = -380.557534702 -380.557671756 -380.557671756 Force two-norm initial, final = 0.512291 1.22823e-11 Force max component initial, final = 0.421866 3.89705e-12 Final line search alpha, max atom move = 1 3.89705e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.869 | 0.869 | 0.869 | 0.0 | 85.79 Neigh | 0.010285 | 0.010285 | 0.010285 | 0.0 | 1.02 Comm | 0.037409 | 0.037409 | 0.037409 | 0.0 | 3.69 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.08 Other | | 0.09526 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233567 -380.56994 -380.56994 144.08154 601.46698 -288.19508 118.97271 -380.56994 0 233600 -380.57015 -380.57015 -14.314002 -9.1278953 -15.325399 -18.488713 -380.57015 0 233700 -380.57015 -380.57015 0.47315646 0.91673798 1.7785311 -1.2757997 -380.57015 0 233800 -380.57016 -380.57016 -0.034548973 0.01908489 -1.3325213 1.2097895 -380.57016 0 233900 -380.57016 -380.57016 0.074559211 0.11058284 -0.12446482 0.23755961 -380.57016 0 234000 -380.57016 -380.57016 3.2544537e-06 8.0726365e-05 3.0113824e-06 -7.3974387e-05 -380.57016 0 234100 -380.57016 -380.57016 7.8971024e-10 -3.7543681e-08 -8.7406238e-08 1.2731905e-07 -380.57016 0 234185 -380.57016 -380.57016 -3.9223552e-09 -3.152544e-09 -6.3496517e-09 -2.26487e-09 -380.57016 0 Loop time of 0.63539 on 1 procs for 618 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 = -380.569938575 -380.570155387 -380.570155387 Force two-norm initial, final = 0.592162 8.22735e-12 Force max component initial, final = 0.525012 5.54474e-12 Final line search alpha, max atom move = 1 5.54474e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55397 | 0.55397 | 0.55397 | 0.0 | 87.19 Neigh | 0.0081782 | 0.0081782 | 0.0081782 | 0.0 | 1.29 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.69 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.0554 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234185 -380.55744 -380.55744 202.05838 606.9828 -266.85114 266.0435 -380.55744 0 234200 -380.55777 -380.55777 -5.5425238 -11.104014 -10.747151 5.2235937 -380.55777 0 234300 -380.55782 -380.55782 -2.254824 -3.9120287 6.5880203 -9.4404636 -380.55782 0 234400 -380.55783 -380.55783 0.53231968 0.76058003 0.94404545 -0.10766646 -380.55783 0 234500 -380.55783 -380.55783 0.80553853 1.4485235 1.5071885 -0.53909637 -380.55783 0 234600 -380.55783 -380.55783 -0.0012430283 -0.0027193209 -0.0013683982 0.0003586341 -380.55783 0 234700 -380.55783 -380.55783 1.6834812e-07 -6.680755e-08 -3.9852096e-06 4.5570615e-06 -380.55783 0 234800 -380.55783 -380.55783 1.3243888e-08 2.5370401e-09 1.9840792e-08 1.7353831e-08 -380.55783 0 234846 -380.55783 -380.55783 3.8183039e-09 1.0465792e-08 -1.5493905e-09 2.5385104e-09 -380.55783 0 Loop time of 0.81426 on 1 procs for 661 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.557435247 -380.557827463 -380.557827463 Force two-norm initial, final = 0.625762 1.05055e-11 Force max component initial, final = 0.52988 9.13443e-12 Final line search alpha, max atom move = 1 9.13443e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66489 | 0.66489 | 0.66489 | 0.0 | 81.66 Neigh | 0.043668 | 0.043668 | 0.043668 | 0.0 | 5.36 Comm | 0.040866 | 0.040866 | 0.040866 | 0.0 | 5.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.07 Other | | 0.06411 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 90 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 : 234846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234846 -380.52032 -380.52032 182.38279 475.6578 -287.43056 358.92112 -380.52032 0 234900 -380.52084 -380.52084 4.7728112 3.2492808 -1.7404028 12.809556 -380.52084 0 235000 -380.52086 -380.52086 -2.1561459 -3.2044963 -2.0867357 -1.1772057 -380.52086 0 235100 -380.52086 -380.52086 0.11928887 0.4987618 0.050914601 -0.19180978 -380.52086 0 235200 -380.52086 -380.52086 0.00010728913 -0.00061741644 0.00086659884 7.268499e-05 -380.52086 0 235300 -380.52086 -380.52086 2.6239599e-05 5.5136444e-05 5.5178525e-05 -3.1596172e-05 -380.52086 0 235308 -380.52086 -380.52086 -2.4357281e-05 -5.3494031e-06 -4.1726825e-05 -2.5995615e-05 -380.52086 0 Loop time of 0.567756 on 1 procs for 462 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 = -380.520319915 -380.520861996 -380.520861996 Force two-norm initial, final = 0.58104 4.32698e-08 Force max component initial, final = 0.415298 3.64476e-08 Final line search alpha, max atom move = 1 3.64476e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47049 | 0.47049 | 0.47049 | 0.0 | 82.87 Neigh | 0.034578 | 0.034578 | 0.034578 | 0.0 | 6.09 Comm | 0.023329 | 0.023329 | 0.023329 | 0.0 | 4.11 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.03886 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 64 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 : 235308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235308 -380.45854 -380.45854 123.79809 272.56651 -312.37792 411.20569 -380.45854 0 235400 -380.45917 -380.45917 -0.44377043 -0.072720599 -12.755509 11.496918 -380.45917 0 235500 -380.45917 -380.45917 -3.8984634 -6.2785011 -2.7536189 -2.6632702 -380.45917 0 235600 -380.45917 -380.45917 0.47600175 -0.18383519 -2.2675187 3.8793592 -380.45917 0 235700 -380.45917 -380.45917 -0.13817713 -0.13302506 -0.1821669 -0.099339444 -380.45917 0 235737 -380.45917 -380.45917 -0.0082525697 -0.072169178 -0.031567831 0.0789793 -380.45917 0 Loop time of 0.47328 on 1 procs for 429 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 = -380.458535419 -380.459173018 -380.459173018 Force two-norm initial, final = 0.514689 9.85137e-05 Force max component initial, final = 0.359077 6.89596e-05 Final line search alpha, max atom move = 1 6.89596e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40025 | 0.40025 | 0.40025 | 0.0 | 84.57 Neigh | 0.025506 | 0.025506 | 0.025506 | 0.0 | 5.39 Comm | 0.012639 | 0.012639 | 0.012639 | 0.0 | 2.67 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.08 Other | | 0.03443 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 235737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235737 -380.37324 -380.37324 87.469613 97.730525 -287.81996 452.49828 -380.37324 0 235800 -380.37396 -380.37396 20.070392 22.704483 -7.5458406 45.052535 -380.37396 0 235900 -380.37398 -380.37398 -0.36147173 -0.79328954 -0.67501897 0.38389331 -380.37398 0 236000 -380.37398 -380.37398 1.5848279 2.7051559 2.4317206 -0.38239278 -380.37398 0 236100 -380.37399 -380.37399 0.0059381668 0.078339318 -0.078827129 0.018302311 -380.37399 0 236200 -380.37399 -380.37399 -8.4189393e-05 -8.5267745e-05 -8.8553065e-05 -7.8747369e-05 -380.37399 0 236300 -380.37399 -380.37399 3.6783475e-08 4.7246872e-07 4.7694367e-07 -8.3906195e-07 -380.37399 0 236375 -380.37399 -380.37399 -1.5122738e-08 1.7111934e-08 -2.7518378e-08 -3.4961769e-08 -380.37399 0 Loop time of 0.781813 on 1 procs for 638 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 = -380.373236636 -380.37398505 -380.37398505 Force two-norm initial, final = 0.482692 4.32686e-11 Force max component initial, final = 0.395178 3.0528e-11 Final line search alpha, max atom move = 1 3.0528e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62433 | 0.62433 | 0.62433 | 0.0 | 79.86 Neigh | 0.068268 | 0.068268 | 0.068268 | 0.0 | 8.73 Comm | 0.030682 | 0.030682 | 0.030682 | 0.0 | 3.92 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.08 Other | | 0.05781 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 236375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236375 -380.2673 -380.2673 57.208841 -65.781488 -237.49152 474.89953 -380.2673 0 236400 -380.26806 -380.26806 29.592268 80.170415 97.563603 -88.957212 -380.26806 0 236500 -380.26817 -380.26817 0.15791338 -1.4758936 0.87331335 1.0763204 -380.26817 0 236600 -380.26817 -380.26817 0.022710617 0.052040015 0.044398671 -0.028306835 -380.26817 0 236700 -380.26817 -380.26817 0.0018527088 0.0031831964 0.0028333362 -0.00045840628 -380.26817 0 236800 -380.26817 -380.26817 -3.0998073e-06 -5.5314949e-06 -5.729812e-06 1.9618851e-06 -380.26817 0 236900 -380.26817 -380.26817 -4.5114302e-08 -2.8245458e-08 -6.045588e-08 -4.6641569e-08 -380.26817 0 237000 -380.26817 -380.26817 -1.7261861e-09 -2.010544e-09 -9.0296883e-10 -2.2650455e-09 -380.26817 0 237001 -380.26817 -380.26817 1.1124929e-09 1.1442622e-09 2.7738299e-09 -5.8061317e-10 -380.26817 0 Loop time of 0.68565 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.267298403 -380.268170729 -380.268170729 Force two-norm initial, final = 0.476068 3.21426e-12 Force max component initial, final = 0.414778 2.42317e-12 Final line search alpha, max atom move = 1 2.42317e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56786 | 0.56786 | 0.56786 | 0.0 | 82.82 Neigh | 0.040677 | 0.040677 | 0.040677 | 0.0 | 5.93 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 2.92 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05636 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237001 -380.14429 -380.14429 30.428799 -216.28863 -188.94203 496.51706 -380.14429 0 237100 -380.14543 -380.14543 -14.299999 -20.033154 0.59090587 -23.45775 -380.14543 0 237200 -380.14544 -380.14544 0.42523931 -0.15105288 1.2154545 0.21131636 -380.14544 0 237300 -380.14544 -380.14544 0.062369933 -0.06229302 0.12798742 0.1214154 -380.14544 0 237400 -380.14544 -380.14544 -0.0029173821 -0.018903693 0.0091356418 0.001015905 -380.14544 0 237500 -380.14544 -380.14544 -0.0023298244 -0.0072598344 -0.005041326 0.0053116873 -380.14544 0 237600 -380.14544 -380.14544 5.5838117e-06 5.0161987e-06 3.5979582e-06 8.1372783e-06 -380.14544 0 237700 -380.14544 -380.14544 -7.587605e-09 -1.857822e-07 7.592366e-08 8.7095721e-08 -380.14544 0 237726 -380.14544 -380.14544 2.3689894e-09 1.7966044e-09 1.9059526e-09 3.4044111e-09 -380.14544 0 Loop time of 0.7751 on 1 procs for 725 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 = -380.144293769 -380.145435305 -380.145435305 Force two-norm initial, final = 0.512713 5.54636e-12 Force max component initial, final = 0.433689 2.97294e-12 Final line search alpha, max atom move = 1 2.97294e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64479 | 0.64479 | 0.64479 | 0.0 | 83.19 Neigh | 0.044944 | 0.044944 | 0.044944 | 0.0 | 5.80 Comm | 0.022216 | 0.022216 | 0.022216 | 0.0 | 2.87 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.06227 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 91 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 : 237726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237726 -380.00824 -380.00824 -4.2638017 -376.2942 -162.00513 525.50792 -380.00824 0 237800 -380.00986 -380.00986 -0.96089031 -14.965229 9.629626 2.4529318 -380.00986 0 237900 -380.0099 -380.0099 2.4513611 -0.71415563 5.336703 2.7315359 -380.0099 0 238000 -380.0099 -380.0099 -1.1442235 -1.7379427 -2.5550132 0.86028535 -380.0099 0 238100 -380.0099 -380.0099 -0.052610193 0.042408643 -0.014878321 -0.1853609 -380.0099 0 238200 -380.0099 -380.0099 -0.0017234882 -0.00669885 0.0030702211 -0.0015418358 -380.0099 0 238300 -380.0099 -380.0099 -0.0002283179 0.00011728048 -0.00042377101 -0.00037846316 -380.0099 0 238400 -380.0099 -380.0099 -1.1949322e-05 -2.2678649e-05 -1.5144044e-05 1.9747276e-06 -380.0099 0 238500 -380.0099 -380.0099 -6.0185627e-07 -4.4452603e-07 -7.689877e-07 -5.9205508e-07 -380.0099 0 238600 -380.0099 -380.0099 -6.2265201e-09 -6.832382e-09 -1.1694966e-10 -1.1730229e-08 -380.0099 0 238676 -380.0099 -380.0099 -2.0231859e-09 -2.0232849e-09 -2.4857953e-09 -1.5604775e-09 -380.0099 0 Loop time of 1.24602 on 1 procs for 950 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 = -380.008241667 -380.009901065 -380.009901065 Force two-norm initial, final = 0.597262 3.34975e-12 Force max component initial, final = 0.459039 2.1715e-12 Final line search alpha, max atom move = 1 2.1715e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 80.37 Neigh | 0.089237 | 0.089237 | 0.089237 | 0.0 | 7.16 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 2.88 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.07 Other | | 0.1184 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 238676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238676 -379.8641 -379.8641 -11.370477 -458.80101 -124.04008 548.72966 -379.8641 0 238700 -379.86621 -379.86621 0.97375311 -18.352873 81.942882 -60.668749 -379.86621 0 238800 -379.86639 -379.86639 -4.7235068 -8.6105028 -4.6859702 -0.87404751 -379.86639 0 238900 -379.86639 -379.86639 1.7277005 2.8269226 1.803861 0.55231801 -379.86639 0 239000 -379.86639 -379.86639 0.006599725 -0.037561888 0.093502164 -0.036141101 -379.86639 0 239100 -379.86639 -379.86639 -0.0014765419 -0.0042310414 0.0022007706 -0.0023993549 -379.86639 0 239200 -379.86639 -379.86639 -6.8501516e-06 -9.4984869e-05 -7.5159384e-05 0.0001495938 -379.86639 0 239300 -379.86639 -379.86639 -2.4905032e-09 1.0456566e-08 -6.4322475e-09 -1.1495828e-08 -379.86639 0 239368 -379.86639 -379.86639 -6.9932037e-09 3.2727341e-09 7.2318847e-10 -2.4975534e-08 -379.86639 0 Loop time of 0.812637 on 1 procs for 692 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 = -379.864099848 -379.866390629 -379.866390629 Force two-norm initial, final = 0.653597 2.22847e-11 Force max component initial, final = 0.479351 2.18119e-11 Final line search alpha, max atom move = 1 2.18119e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71098 | 0.71098 | 0.71098 | 0.0 | 87.49 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 2.91 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 2.36 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.08 Other | | 0.05809 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 239368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239368 -379.71912 -379.71912 38.881435 -399.56598 -51.532656 567.74294 -379.71912 0 239400 -379.7218 -379.7218 -18.876243 -19.36626 -32.544317 -4.7181519 -379.7218 0 239500 -379.72201 -379.72201 0.14449583 0.63841453 -1.740832 1.5359049 -379.72201 0 239600 -379.72201 -379.72201 0.45576384 1.4112177 0.08302561 -0.12695179 -379.72201 0 239700 -379.72201 -379.72201 0.4396602 0.54856511 0.35754945 0.41286604 -379.72201 0 239800 -379.72201 -379.72201 0.08153853 0.025152158 0.13241535 0.087048086 -379.72201 0 239900 -379.72201 -379.72201 -0.00010580942 -0.0001010701 -0.00011696161 -9.9396555e-05 -379.72201 0 240000 -379.72201 -379.72201 2.7334767e-06 5.5818524e-06 -1.9198383e-07 2.8105615e-06 -379.72201 0 240100 -379.72201 -379.72201 3.9083126e-08 3.3590619e-08 1.1033952e-07 -2.6680765e-08 -379.72201 0 240198 -379.72201 -379.72201 1.4090195e-09 2.0932838e-09 1.9669645e-09 1.668101e-10 -379.72201 0 Loop time of 0.799372 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.719121336 -379.722013043 -379.722013043 Force two-norm initial, final = 0.633263 2.87797e-12 Force max component initial, final = 0.496002 1.82961e-12 Final line search alpha, max atom move = 1 1.82961e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69033 | 0.69033 | 0.69033 | 0.0 | 86.36 Neigh | 0.020122 | 0.020122 | 0.020122 | 0.0 | 2.52 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 2.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.06627 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240198 -379.58226 -379.58226 110.85863 -281.77565 26.87651 587.47503 -379.58226 0 240200 -379.58241 -379.58241 67.669444 141.50989 119.31348 -57.815037 -379.58241 0 240300 -379.58555 -379.58555 -33.99192 -49.859506 -17.740185 -34.376069 -379.58555 0 240400 -379.58558 -379.58558 -12.777364 -8.248373 -16.151441 -13.932277 -379.58558 0 240500 -379.58561 -379.58561 5.9780441 -13.229327 -1.478898 32.642357 -379.58561 0 240600 -379.58562 -379.58562 -3.3438387 -6.732595 1.6631622 -4.9620833 -379.58562 0 240700 -379.58562 -379.58562 -0.042124662 -0.033909018 -0.052235137 -0.04022983 -379.58562 0 240800 -379.58562 -379.58562 -0.0048821367 -0.016151933 -0.0011667837 0.0026723064 -379.58562 0 240900 -379.58562 -379.58562 7.8330472e-05 7.9666134e-05 7.4585097e-05 8.0740185e-05 -379.58562 0 241000 -379.58562 -379.58562 -8.4378584e-07 1.3197869e-07 -9.7907224e-07 -1.684264e-06 -379.58562 0 241038 -379.58562 -379.58562 -2.3091961e-08 -5.0319824e-08 -8.7453387e-09 -1.0210719e-08 -379.58562 0 Loop time of 0.85849 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582261692 -379.585617764 -379.585617764 Force two-norm initial, final = 0.598853 4.57993e-11 Force max component initial, final = 0.513326 4.39903e-11 Final line search alpha, max atom move = 1 4.39903e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70956 | 0.70956 | 0.70956 | 0.0 | 82.65 Neigh | 0.054695 | 0.054695 | 0.054695 | 0.0 | 6.37 Comm | 0.025317 | 0.025317 | 0.025317 | 0.0 | 2.95 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.068 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241038 -379.46251 -379.46251 179.91825 -163.70663 94.718565 608.74281 -379.46251 0 241100 -379.46599 -379.46599 89.317458 155.17694 12.388039 100.38739 -379.46599 0 241200 -379.46609 -379.46609 -1.7476799 -11.266811 -2.1283102 8.1520814 -379.46609 0 241300 -379.4661 -379.4661 -4.2978534 -5.293742 -4.1730265 -3.4267917 -379.4661 0 241400 -379.4661 -379.4661 0.75118372 2.692364 -1.3846444 0.94583157 -379.4661 0 241500 -379.4661 -379.4661 0.081126719 -0.087882566 0.37920146 -0.04793874 -379.4661 0 241600 -379.4661 -379.4661 -0.00084295662 -0.0089813068 0.0120803 -0.005627863 -379.4661 0 241700 -379.4661 -379.4661 -0.0010494375 -9.6674663e-05 -0.0024757153 -0.00057592262 -379.4661 0 241705 -379.4661 -379.4661 0.024599111 0.027210716 0.025773179 0.020813436 -379.4661 0 Loop time of 0.744626 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.462507805 -379.466097082 -379.466097082 Force two-norm initial, final = 0.585332 3.78306e-05 Force max component initial, final = 0.532053 2.37952e-05 Final line search alpha, max atom move = 1 2.37952e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60831 | 0.60831 | 0.60831 | 0.0 | 81.69 Neigh | 0.05141 | 0.05141 | 0.05141 | 0.0 | 6.90 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 2.95 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06209 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241705 -379.36684 -379.36684 215.89467 -110.59161 145.23275 613.04285 -379.36684 0 241800 -379.37017 -379.37017 14.221814 31.811894 49.39206 -38.538512 -379.37017 0 241900 -379.37022 -379.37022 -1.1196295 -1.1573203 -2.486711 0.28514279 -379.37022 0 242000 -379.37022 -379.37022 -0.11212395 -1.0552034 0.11178224 0.60704937 -379.37022 0 242100 -379.37022 -379.37022 -0.009055021 -0.010655158 -0.007931125 -0.0085787804 -379.37022 0 242170 -379.37022 -379.37022 -1.2158737e-07 -0.00026459551 -0.00012121367 0.00038544442 -379.37022 0 Loop time of 0.52975 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.366836221 -379.370217615 -379.370217615 Force two-norm initial, final = 0.581559 5.39398e-07 Force max component initial, final = 0.536012 3.3701e-07 Final line search alpha, max atom move = 1 3.3701e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41762 | 0.41762 | 0.41762 | 0.0 | 78.83 Neigh | 0.053313 | 0.053313 | 0.053313 | 0.0 | 10.06 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 3.10 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04181 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242170 -379.2972 -379.2972 160.41006 -235.73078 170.66018 546.3008 -379.2972 0 242200 -379.29921 -379.29921 25.082205 22.709743 22.131905 30.404967 -379.29921 0 242300 -379.29955 -379.29955 -0.81288295 0.27843954 -0.72650814 -1.9905803 -379.29955 0 242400 -379.29956 -379.29956 1.397119 0.20407924 3.1539397 0.83333794 -379.29956 0 242500 -379.29956 -379.29956 -0.03559026 -0.52388524 1.0198928 -0.60277838 -379.29956 0 242600 -379.29956 -379.29956 0.46550016 0.34609441 0.50605949 0.54434657 -379.29956 0 242700 -379.29956 -379.29956 -0.00493323 -0.0048455847 -0.0057588991 -0.0041952062 -379.29956 0 242706 -379.29956 -379.29956 -0.0022677358 -0.003623298 -0.0043971948 0.0012172854 -379.29956 0 Loop time of 0.572482 on 1 procs for 536 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 = -379.297204104 -379.299556755 -379.299556755 Force two-norm initial, final = 0.554323 5.15842e-06 Force max component initial, final = 0.477866 3.84726e-06 Final line search alpha, max atom move = 1 3.84726e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47608 | 0.47608 | 0.47608 | 0.0 | 83.16 Neigh | 0.032215 | 0.032215 | 0.032215 | 0.0 | 5.63 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 2.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.09 Other | | 0.04712 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242706 -379.24997 -379.24997 82.625087 -346.25833 161.77761 432.35598 -379.24997 0 242800 -379.25119 -379.25119 29.193434 34.247718 29.320054 24.01253 -379.25119 0 242900 -379.25124 -379.25124 -0.44629343 -1.1583905 -0.40609475 0.22560498 -379.25124 0 243000 -379.25124 -379.25124 -0.033714242 0.025930924 -0.037619861 -0.08945379 -379.25124 0 243061 -379.25124 -379.25124 0.03733686 0.038008516 0.039028663 0.0349734 -379.25124 0 Loop time of 0.413399 on 1 procs for 355 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 = -379.249972207 -379.251236161 -379.251236161 Force two-norm initial, final = 0.510472 9.92428e-05 Force max component initial, final = 0.378336 3.41564e-05 Final line search alpha, max atom move = 1 3.41564e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29773 | 0.29773 | 0.29773 | 0.0 | 72.02 Neigh | 0.07211 | 0.07211 | 0.07211 | 0.0 | 17.44 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 3.51 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.08 Other | | 0.02868 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 243061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243061 -379.22425 -379.22425 70.996974 -213.13461 109.93238 316.19315 -379.22425 0 243100 -379.22472 -379.22472 -36.14812 16.650099 -45.399022 -79.695436 -379.22472 0 243200 -379.22481 -379.22481 -3.5559747 -0.99622154 -1.7826945 -7.8890082 -379.22481 0 243300 -379.22483 -379.22483 0.15521131 -0.9866133 -0.48832917 1.9405764 -379.22483 0 243400 -379.22483 -379.22483 -0.27620003 0.16875393 0.78925239 -1.7866064 -379.22483 0 243500 -379.22483 -379.22483 -0.0043278212 0.014652003 -0.063810739 0.036175272 -379.22483 0 243600 -379.22483 -379.22483 0.0021644866 0.003150133 0.0025265282 0.00081679866 -379.22483 0 243700 -379.22483 -379.22483 -3.4236823e-05 -9.7797896e-07 1.2817774e-05 -0.00011455026 -379.22483 0 243800 -379.22483 -379.22483 -8.7714874e-08 8.332851e-07 -9.3385829e-07 -1.6257144e-07 -379.22483 0 243823 -379.22483 -379.22483 5.3745145e-07 6.9566237e-08 5.6222762e-07 9.8056048e-07 -379.22483 0 Loop time of 0.784608 on 1 procs for 762 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 = -379.22424814 -379.224828616 -379.224828616 Force two-norm initial, final = 0.350323 9.95051e-10 Force max component initial, final = 0.276759 8.58201e-10 Final line search alpha, max atom move = 1 8.58201e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6537 | 0.6537 | 0.6537 | 0.0 | 83.32 Neigh | 0.041618 | 0.041618 | 0.041618 | 0.0 | 5.30 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.86 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.066 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243823 -379.22103 -379.22103 54.940233 2.3765387 14.034136 148.41003 -379.22103 0 243900 -379.22115 -379.22115 0.38672118 11.801635 3.4753985 -14.11687 -379.22115 0 244000 -379.22115 -379.22115 -0.68921919 -1.0774682 2.4554824 -3.4456718 -379.22115 0 244100 -379.22116 -379.22116 0.4145773 0.51265666 0.20863008 0.52244517 -379.22116 0 244200 -379.22116 -379.22116 -0.045965364 0.042169408 -0.20122547 0.021159967 -379.22116 0 244300 -379.22116 -379.22116 -0.0011431468 0.00032217264 -0.00040200962 -0.0033496036 -379.22116 0 244400 -379.22116 -379.22116 6.2796488e-05 0.00010668589 -4.2869203e-05 0.00012457278 -379.22116 0 244500 -379.22116 -379.22116 -3.043779e-06 -3.5756611e-06 -2.380127e-06 -3.175549e-06 -379.22116 0 244572 -379.22116 -379.22116 -1.3944234e-08 4.1332912e-07 -3.4604693e-07 -1.0911489e-07 -379.22116 0 Loop time of 0.741837 on 1 procs for 749 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.221030283 -379.221155188 -379.221155188 Force two-norm initial, final = 0.131937 5.99081e-10 Force max component initial, final = 0.129925 3.61884e-10 Final line search alpha, max atom move = 1 3.61884e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62876 | 0.62876 | 0.62876 | 0.0 | 84.76 Neigh | 0.028628 | 0.028628 | 0.028628 | 0.0 | 3.86 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.94 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.0618 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 244572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244572 -379.23992 -379.23992 18.09373 202.64107 -80.39739 -67.962492 -379.23992 0 244600 -379.24003 -379.24003 5.6295472 6.8899828 4.2563108 5.742348 -379.24003 0 244700 -379.24005 -379.24005 -0.86739266 -4.1019021 0.049636749 1.4500874 -379.24005 0 244800 -379.24005 -379.24005 -2.0466628 0.41697908 -1.985575 -4.5713924 -379.24005 0 244900 -379.24005 -379.24005 -0.94869678 -0.3436903 -0.55865067 -1.9437494 -379.24005 0 245000 -379.24006 -379.24006 0.17957284 0.11375406 0.14349696 0.28146752 -379.24006 0 245100 -379.24006 -379.24006 0.0030230112 0.0027194694 0.002519171 0.0038303933 -379.24006 0 245200 -379.24006 -379.24006 7.0895306e-05 0.00035369042 2.4994125e-05 -0.00016599863 -379.24006 0 245300 -379.24006 -379.24006 5.6937884e-08 -1.1938851e-06 7.1807511e-07 6.4662366e-07 -379.24006 0 245400 -379.24006 -379.24006 1.6129995e-08 2.8276516e-08 -2.2898225e-09 2.2403292e-08 -379.24006 0 245500 -379.24006 -379.24006 4.6928397e-09 1.5356486e-09 8.6886551e-09 3.8542155e-09 -379.24006 0 245540 -379.24006 -379.24006 -4.5148931e-09 -3.0699043e-09 -8.2304339e-09 -2.2443412e-09 -379.24006 0 Loop time of 0.933423 on 1 procs for 968 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 = -379.239924822 -379.240055061 -379.240055061 Force two-norm initial, final = 0.201483 8.60512e-12 Force max component initial, final = 0.177418 7.20636e-12 Final line search alpha, max atom move = 1 7.20636e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81413 | 0.81413 | 0.81413 | 0.0 | 87.22 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 1.22 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 2.75 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.10 Other | | 0.08113 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245540 -379.28004 -379.28004 -37.314919 325.8944 -133.50703 -304.33212 -379.28004 0 245600 -379.28074 -379.28074 21.709415 13.639641 22.269805 29.2188 -379.28074 0 245700 -379.28078 -379.28078 2.7527954 3.8862555 -0.9549506 5.3270813 -379.28078 0 245800 -379.28079 -379.28079 0.31691329 0.25303088 0.52027382 0.17743517 -379.28079 0 245900 -379.28079 -379.28079 -0.0050935482 -0.051101364 -0.013064412 0.048885131 -379.28079 0 246000 -379.28079 -379.28079 0.012522776 0.014968492 0.013123072 0.0094767643 -379.28079 0 246100 -379.28079 -379.28079 -2.0851518e-05 0.00036294764 0.00061080053 -0.0010363027 -379.28079 0 246200 -379.28079 -379.28079 -1.4761977e-06 -1.235097e-06 -1.884214e-06 -1.3092823e-06 -379.28079 0 246275 -379.28079 -379.28079 4.5091824e-07 9.8197892e-07 7.5880141e-07 -3.8802561e-07 -379.28079 0 Loop time of 0.76942 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.280038186 -379.280786097 -379.280786097 Force two-norm initial, final = 0.411683 1.14254e-09 Force max component initial, final = 0.28532 8.59384e-10 Final line search alpha, max atom move = 1 8.59384e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64399 | 0.64399 | 0.64399 | 0.0 | 83.70 Neigh | 0.037165 | 0.037165 | 0.037165 | 0.0 | 4.83 Comm | 0.022458 | 0.022458 | 0.022458 | 0.0 | 2.92 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.09 Other | | 0.06494 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 246275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246275 -379.34208 -379.34208 -152.28249 251.80393 -147.80995 -560.84144 -379.34208 0 246300 -379.3439 -379.3439 -10.424341 -12.288238 -22.019499 3.0347126 -379.3439 0 246400 -379.34433 -379.34433 -7.8951712 -5.5398046 -8.273637 -9.872072 -379.34433 0 246500 -379.34435 -379.34435 -0.37794099 0.21810218 -0.23184957 -1.1200756 -379.34435 0 246600 -379.34436 -379.34436 0.56428841 0.7051872 0.53486279 0.45281524 -379.34436 0 246700 -379.34436 -379.34436 -0.011641837 -0.0096208766 -0.012498191 -0.012806442 -379.34436 0 246800 -379.34436 -379.34436 1.3481699e-06 5.2857547e-06 -5.3283205e-06 4.0870754e-06 -379.34436 0 246820 -379.34436 -379.34436 7.5033577e-05 1.737051e-05 0.00014980214 5.7928083e-05 -379.34436 0 Loop time of 0.548472 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.342078893 -379.344356106 -379.344356106 Force two-norm initial, final = 0.563447 1.41804e-07 Force max component initial, final = 0.490934 1.31096e-07 Final line search alpha, max atom move = 1 1.31096e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44153 | 0.44153 | 0.44153 | 0.0 | 80.50 Neigh | 0.046973 | 0.046973 | 0.046973 | 0.0 | 8.56 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 3.05 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.09 Other | | 0.0426 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246820 -379.43178 -379.43178 -299.66671 33.995901 -135.60501 -797.39101 -379.43178 0 246900 -379.43616 -379.43616 -48.186717 -4.9016239 -132.85198 -6.8065503 -379.43616 0 247000 -379.4363 -379.4363 2.6453253 5.5489773 2.1078841 0.27911457 -379.4363 0 247100 -379.4363 -379.4363 1.3684083 1.28199 1.1683248 1.6549102 -379.4363 0 247200 -379.4363 -379.4363 0.045951091 0.063196273 0.009451966 0.065205035 -379.4363 0 247300 -379.4363 -379.4363 0.089415227 0.020762644 0.141097 0.10638604 -379.4363 0 247395 -379.4363 -379.4363 -0.003405789 -0.007559388 -0.0035696358 0.00091165687 -379.4363 0 Loop time of 0.605248 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.43177845 -379.43629738 -379.43629738 Force two-norm initial, final = 0.726212 7.3993e-06 Force max component initial, final = 0.697746 6.61065e-06 Final line search alpha, max atom move = 1 6.61065e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49453 | 0.49453 | 0.49453 | 0.0 | 81.71 Neigh | 0.041459 | 0.041459 | 0.041459 | 0.0 | 6.85 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 3.04 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05021 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 247395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247395 -379.55346 -379.55346 -317.51508 24.675706 -99.024608 -878.19634 -379.55346 0 247400 -379.55647 -379.55647 -99.48845 -491.08854 446.27627 -253.65308 -379.55647 0 247500 -379.55866 -379.55866 -110.58584 -96.057574 -114.47962 -121.22033 -379.55866 0 247600 -379.55872 -379.55872 9.0632994 6.7241879 8.4706924 11.995018 -379.55872 0 247700 -379.55872 -379.55872 -1.1545087 -1.3906363 -2.770899 0.69800904 -379.55872 0 247800 -379.55872 -379.55872 -1.2530711 -0.61798261 -1.3938015 -1.7474291 -379.55872 0 247900 -379.55872 -379.55872 -0.0073578704 -0.037917429 0.0042458079 0.011598009 -379.55872 0 247936 -379.55872 -379.55872 -0.0036381154 -0.0065414899 0.00081282674 -0.0051856831 -379.55872 0 Loop time of 0.633965 on 1 procs for 541 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 = -379.553459955 -379.558724953 -379.558724953 Force two-norm initial, final = 0.796632 7.34873e-06 Force max component initial, final = 0.768031 5.7175e-06 Final line search alpha, max atom move = 1 5.7175e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46831 | 0.46831 | 0.46831 | 0.0 | 73.87 Neigh | 0.094865 | 0.094865 | 0.094865 | 0.0 | 14.96 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 3.41 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.04845 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 190 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 : 247936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247936 -379.70045 -379.70045 -230.32231 174.73566 -40.0758 -825.6268 -379.70045 0 248000 -379.70489 -379.70489 2.3261703 -28.325206 11.010562 24.293154 -379.70489 0 248100 -379.70498 -379.70498 -5.2644224 -7.3248906 -4.5116565 -3.9567203 -379.70498 0 248200 -379.70499 -379.70499 -2.2871382 -1.5093443 -2.0245979 -3.3274723 -379.70499 0 248300 -379.705 -379.705 -3.519536 -2.2267817 -3.4387746 -4.8930516 -379.705 0 248400 -379.705 -379.705 -0.039837299 -0.13413619 0.0021311849 0.012493108 -379.705 0 248500 -379.705 -379.705 5.4463951e-05 -0.00036245932 0.00030970393 0.00021614724 -379.705 0 248600 -379.705 -379.705 0.00027598986 0.00026064517 0.00023881069 0.00032851373 -379.705 0 248700 -379.705 -379.705 -2.5017366e-08 -1.6866777e-07 -1.830921e-07 2.7670777e-07 -379.705 0 248800 -379.705 -379.705 -1.0628982e-10 7.0372398e-10 -1.670167e-09 6.4757359e-10 -379.705 0 248809 -379.705 -379.705 -5.100109e-09 -5.9164524e-09 -3.6827539e-09 -5.7011208e-09 -379.705 0 Loop time of 0.869938 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.700454571 -379.704996017 -379.704996017 Force two-norm initial, final = 0.764966 9.13973e-12 Force max component initial, final = 0.721688 5.1689e-12 Final line search alpha, max atom move = 1 5.1689e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7202 | 0.7202 | 0.7202 | 0.0 | 82.79 Neigh | 0.050234 | 0.050234 | 0.050234 | 0.0 | 5.77 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 3.00 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.09 Other | | 0.07245 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248809 -379.86013 -379.86013 -107.36817 359.98136 33.905814 -715.99169 -379.86013 0 248900 -379.86355 -379.86355 -21.141721 -38.668767 -4.0922991 -20.664098 -379.86355 0 249000 -379.86356 -379.86356 3.4184713 2.3964287 1.7539841 6.1050011 -379.86356 0 249100 -379.86356 -379.86356 0.93032468 2.3478079 1.4042826 -0.96111643 -379.86356 0 249200 -379.86356 -379.86356 -0.15305301 -0.20040466 -0.51658663 0.25783226 -379.86356 0 249300 -379.86356 -379.86356 -0.064513875 -0.11185051 -0.19816877 0.11647765 -379.86356 0 249400 -379.86356 -379.86356 -0.0047376624 -0.010771984 -0.010364027 0.006923024 -379.86356 0 249500 -379.86356 -379.86356 0.00068807159 -0.0006961226 -0.0010261526 0.0037864899 -379.86356 0 249600 -379.86356 -379.86356 -8.1885673e-06 -1.3758512e-05 -1.6430698e-05 5.6235076e-06 -379.86356 0 249670 -379.86356 -379.86356 5.8286706e-09 6.3691887e-09 9.8195002e-09 1.297323e-09 -379.86356 0 Loop time of 0.840717 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.860125444 -379.863560758 -379.863560758 Force two-norm initial, final = 0.72604 1.25264e-11 Force max component initial, final = 0.625641 8.57953e-12 Final line search alpha, max atom move = 1 8.57953e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71374 | 0.71374 | 0.71374 | 0.0 | 84.90 Neigh | 0.027628 | 0.027628 | 0.027628 | 0.0 | 3.29 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 2.95 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.07351 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 249670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249670 -380.01976 -380.01976 -6.7446842 486.51251 107.72382 -614.47038 -380.01976 0 249700 -380.02213 -380.02213 10.021703 7.3082112 14.428333 8.3285646 -380.02213 0 249800 -380.02224 -380.02224 -0.41395482 -0.27700824 -0.45563863 -0.5092176 -380.02224 0 249900 -380.02224 -380.02224 -0.23474727 -0.24029068 -0.35072137 -0.11322977 -380.02224 0 250000 -380.02224 -380.02224 -0.0037623548 -0.001980585 -0.0052579239 -0.0040485556 -380.02224 0 250100 -380.02224 -380.02224 -3.1427175e-07 -3.9125e-07 -4.3035354e-07 -1.212117e-07 -380.02224 0 250172 -380.02224 -380.02224 1.9247149e-08 8.0988999e-10 3.2606082e-08 2.4325474e-08 -380.02224 0 Loop time of 0.49474 on 1 procs for 502 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 = -380.019764318 -380.022239016 -380.022239016 Force two-norm initial, final = 0.711402 3.58467e-11 Force max component initial, final = 0.53684 2.84868e-11 Final line search alpha, max atom move = 1 2.84868e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41375 | 0.41375 | 0.41375 | 0.0 | 83.63 Neigh | 0.022816 | 0.022816 | 0.022816 | 0.0 | 4.61 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.01 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04266 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250172 -380.1696 -380.1696 5.4170786 449.23861 151.70887 -584.69624 -380.1696 0 250200 -380.17125 -380.17125 -4.7067317 -4.4388298 -102.45558 92.774211 -380.17125 0 250300 -380.17147 -380.17147 -4.6046604 -0.40689753 -4.7971569 -8.6099269 -380.17147 0 250400 -380.17147 -380.17147 0.48725136 1.1117975 0.96662628 -0.6166697 -380.17147 0 250500 -380.17147 -380.17147 0.025868328 -0.11730168 -0.089597287 0.28450395 -380.17147 0 250600 -380.17147 -380.17147 0.03843239 0.033442668 0.025966514 0.055887988 -380.17147 0 250700 -380.17147 -380.17147 3.5201983e-05 6.997934e-06 4.0165748e-05 5.8442267e-05 -380.17147 0 250800 -380.17147 -380.17147 1.0437879e-06 -1.6283445e-06 4.1855759e-06 5.7413236e-07 -380.17147 0 250900 -380.17147 -380.17147 -5.1642004e-09 4.2994452e-08 -3.9259381e-08 -1.9227671e-08 -380.17147 0 250920 -380.17147 -380.17147 -1.7689748e-08 4.3227977e-08 1.262369e-08 -1.0892091e-07 -380.17147 0 Loop time of 0.724401 on 1 procs for 748 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 = -380.16959584 -380.171472043 -380.171472043 Force two-norm initial, final = 0.673602 1.03492e-10 Force max component initial, final = 0.510802 9.51853e-11 Final line search alpha, max atom move = 1 9.51853e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59493 | 0.59493 | 0.59493 | 0.0 | 82.13 Neigh | 0.044892 | 0.044892 | 0.044892 | 0.0 | 6.20 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 3.09 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.09 Other | | 0.06133 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 250920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250920 -380.30426 -380.30426 -54.505228 274.75697 173.09588 -611.36853 -380.30426 0 251000 -380.30571 -380.30571 -37.621394 -36.128168 -55.204575 -21.531438 -380.30571 0 251100 -380.30579 -380.30579 -0.18721059 -1.1202505 1.2606157 -0.70199698 -380.30579 0 251200 -380.30579 -380.30579 0.39802451 1.0319319 -1.1469308 1.3090725 -380.30579 0 251300 -380.30579 -380.30579 -0.88092952 -0.83072761 -2.369332 0.55727103 -380.30579 0 251400 -380.30579 -380.30579 0.0050794322 -0.0020324104 0.04452215 -0.027251442 -380.30579 0 251500 -380.30579 -380.30579 0.00017803144 0.00024827506 1.957517e-05 0.00026624408 -380.30579 0 251600 -380.30579 -380.30579 6.2576784e-06 1.6413989e-05 -4.8921271e-05 5.1280317e-05 -380.30579 0 251700 -380.30579 -380.30579 -3.96198e-09 2.9638216e-09 2.3343394e-08 -3.8193155e-08 -380.30579 0 251800 -380.30579 -380.30579 -3.7803126e-09 -2.9511946e-09 -6.4688799e-09 -1.9208633e-09 -380.30579 0 251832 -380.30579 -380.30579 -2.0024132e-10 9.8140638e-10 -9.0271145e-10 -6.7941889e-10 -380.30579 0 Loop time of 0.875575 on 1 procs for 912 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 = -380.304263262 -380.305792341 -380.305792341 Force two-norm initial, final = 0.617259 3.12313e-12 Force max component initial, final = 0.534092 8.57122e-13 Final line search alpha, max atom move = 1 8.57122e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73173 | 0.73173 | 0.73173 | 0.0 | 83.57 Neigh | 0.041198 | 0.041198 | 0.041198 | 0.0 | 4.71 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 3.03 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.10 Other | | 0.07507 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 91 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 : 251832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251832 -380.42002 -380.42002 -94.231905 112.49071 216.12496 -611.31138 -380.42002 0 251900 -380.42122 -380.42122 1.9361651 10.492764 -42.987723 38.303454 -380.42122 0 252000 -380.42129 -380.42129 -4.7037308 -4.2956069 -5.2561431 -4.5594424 -380.42129 0 252100 -380.42129 -380.42129 0.89778888 -0.30819022 -0.88382607 3.8853829 -380.42129 0 252200 -380.42129 -380.42129 0.25138562 0.39695533 0.27051714 0.086684385 -380.42129 0 252300 -380.42129 -380.42129 -0.0044875738 -0.035378866 0.015566382 0.0063497631 -380.42129 0 252400 -380.42129 -380.42129 -0.0004096452 -0.001583476 -0.0053435578 0.0056980982 -380.42129 0 252500 -380.42129 -380.42129 0.0016556799 -0.004577334 0.0094162754 0.00012809843 -380.42129 0 252600 -380.42129 -380.42129 -3.0122227e-07 -4.4263818e-07 -4.3353697e-07 -2.7491662e-08 -380.42129 0 252700 -380.42129 -380.42129 -4.7912867e-10 4.1915385e-08 -2.1922921e-08 -2.142985e-08 -380.42129 0 252800 -380.42129 -380.42129 8.5564701e-09 4.3586941e-09 1.2654309e-08 8.6564072e-09 -380.42129 0 252900 -380.42129 -380.42129 1.8168905e-10 3.2888387e-09 -4.2055286e-09 1.4617571e-09 -380.42129 0 252902 -380.42129 -380.42129 -1.2034673e-08 -8.8544e-09 6.150661e-09 -3.3400281e-08 -380.42129 0 Loop time of 1.04106 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.420015714 -380.421290255 -380.421290255 Force two-norm initial, final = 0.584218 3.07576e-11 Force max component initial, final = 0.534013 2.91846e-11 Final line search alpha, max atom move = 1 2.91846e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86251 | 0.86251 | 0.86251 | 0.0 | 82.85 Neigh | 0.055681 | 0.055681 | 0.055681 | 0.0 | 5.35 Comm | 0.0319 | 0.0319 | 0.0319 | 0.0 | 3.06 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.10 Other | | 0.08968 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252902 -380.51321 -380.51321 -111.6314 -44.139177 263.30583 -554.06086 -380.51321 0 253000 -380.51422 -380.51422 -11.370133 2.1749663 -20.59175 -15.693614 -380.51422 0 253100 -380.51423 -380.51423 -0.045317071 0.082131523 0.15375845 -0.37184118 -380.51423 0 253200 -380.51423 -380.51423 -0.077098156 -0.42002905 0.24186121 -0.053126624 -380.51423 0 253300 -380.51423 -380.51423 0.086991287 -0.37376433 0.065713226 0.56902496 -380.51423 0 253400 -380.51423 -380.51423 0.0014220533 -0.0014086522 -0.0055064823 0.011181294 -380.51423 0 253500 -380.51423 -380.51423 4.2252446e-06 -9.1063592e-05 5.9265519e-05 4.4473808e-05 -380.51423 0 253600 -380.51423 -380.51423 8.3694837e-08 4.7000128e-07 -3.9707803e-07 1.7816126e-07 -380.51423 0 253700 -380.51423 -380.51423 1.5869271e-08 1.2567541e-08 1.9008744e-08 1.6031529e-08 -380.51423 0 253722 -380.51423 -380.51423 9.9626551e-10 -1.3256917e-10 2.9773777e-09 1.4398802e-10 -380.51423 0 Loop time of 0.775186 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.513211914 -380.514233134 -380.514233134 Force two-norm initial, final = 0.544503 7.72968e-12 Force max component initial, final = 0.483963 2.59991e-12 Final line search alpha, max atom move = 1 2.59991e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64718 | 0.64718 | 0.64718 | 0.0 | 83.49 Neigh | 0.035237 | 0.035237 | 0.035237 | 0.0 | 4.55 Comm | 0.023902 | 0.023902 | 0.023902 | 0.0 | 3.08 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06795 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 253722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253722 -380.58123 -380.58123 -125.76973 -204.87006 287.1597 -459.59885 -380.58123 0 253800 -380.58197 -380.58197 -7.508514 27.430893 -5.0361056 -44.920329 -380.58197 0 253900 -380.58198 -380.58198 -1.6011152 -1.1027359 -3.1495733 -0.55103629 -380.58198 0 254000 -380.58198 -380.58198 -3.1510788 -3.0890794 -2.7159169 -3.6482401 -380.58198 0 254100 -380.58198 -380.58198 -0.0044427858 0.0030472455 0.031977456 -0.048353059 -380.58198 0 254200 -380.58198 -380.58198 4.4955004e-05 0.00013335554 0.0010500749 -0.0010485654 -380.58198 0 254300 -380.58198 -380.58198 -5.193076e-06 -7.7925437e-06 -3.5647167e-06 -4.2219674e-06 -380.58198 0 254400 -380.58198 -380.58198 -9.2937783e-08 -9.047721e-08 -1.6380778e-07 -2.4528358e-08 -380.58198 0 254421 -380.58198 -380.58198 -6.8401277e-08 -8.3954316e-08 -6.3154577e-08 -5.8094939e-08 -380.58198 0 Loop time of 0.635678 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.581234253 -380.581982908 -380.581982908 Force two-norm initial, final = 0.511494 1.05208e-10 Force max component initial, final = 0.401415 7.33258e-11 Final line search alpha, max atom move = 1 7.33258e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52934 | 0.52934 | 0.52934 | 0.0 | 83.27 Neigh | 0.030514 | 0.030514 | 0.030514 | 0.0 | 4.80 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 3.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05502 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 254421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254421 -380.62361 -380.62361 -160.05593 -391.25658 259.74095 -348.65215 -380.62361 0 254500 -380.62412 -380.62412 7.3780163 -5.5795837 31.1382 -3.4245676 -380.62412 0 254600 -380.62413 -380.62413 2.1361772 7.0446709 -0.69732007 0.061180858 -380.62413 0 254700 -380.62413 -380.62413 -0.85505252 -3.0113426 2.3363844 -1.8901994 -380.62413 0 254800 -380.62413 -380.62413 -0.0079241169 -0.013388513 -0.013390172 0.0030063342 -380.62413 0 254900 -380.62413 -380.62413 -0.058738666 -0.036429999 -0.079333572 -0.060452426 -380.62413 0 255000 -380.62413 -380.62413 -0.00060072285 -0.0010199602 -0.00031754262 -0.00046466577 -380.62413 0 255100 -380.62413 -380.62413 -5.443744e-05 -0.00022508636 0.00031902016 -0.00025724613 -380.62413 0 255200 -380.62413 -380.62413 -5.3283285e-07 -5.0626154e-07 -5.326319e-07 -5.5960511e-07 -380.62413 0 255264 -380.62413 -380.62413 9.1369996e-10 4.7802102e-10 4.5162663e-09 -2.2531874e-09 -380.62413 0 Loop time of 0.802888 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.623614793 -380.624128956 -380.624128956 Force two-norm initial, final = 0.514615 8.38687e-12 Force max component initial, final = 0.341689 3.94257e-12 Final line search alpha, max atom move = 1 3.94257e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68107 | 0.68107 | 0.68107 | 0.0 | 84.83 Neigh | 0.026349 | 0.026349 | 0.026349 | 0.0 | 3.28 Comm | 0.023755 | 0.023755 | 0.023755 | 0.0 | 2.96 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.0708 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255264 -380.64181 -380.64181 -172.37131 -522.87103 220.69668 -214.93958 -380.64181 0 255300 -380.6421 -380.6421 0.10072859 3.7886278 3.59628 -7.082722 -380.6421 0 255400 -380.64211 -380.64211 1.0471551 1.7539148 1.51046 -0.12290954 -380.64211 0 255500 -380.64212 -380.64212 -0.33445279 -0.40384188 -1.2676882 0.66817171 -380.64212 0 255600 -380.64212 -380.64212 -0.074220349 -0.14303194 -0.39370124 0.31407213 -380.64212 0 255700 -380.64212 -380.64212 0.032917909 -0.24420069 0.11501643 0.22793798 -380.64212 0 255800 -380.64212 -380.64212 0.12332398 0.21782988 0.71749031 -0.56534824 -380.64212 0 255900 -380.64212 -380.64212 -0.0013319835 0.11685015 0.098407675 -0.21925377 -380.64212 0 256000 -380.64212 -380.64212 -0.0020512334 -0.0076040625 -0.0019535224 0.0034038847 -380.64212 0 256100 -380.64212 -380.64212 0.00024303893 0.00029327723 0.00020729293 0.00022854662 -380.64212 0 256200 -380.64212 -380.64212 2.4331968e-07 -1.319654e-07 -7.6350708e-07 1.6254315e-06 -380.64212 0 256300 -380.64212 -380.64212 4.0508073e-08 3.9145576e-08 5.7805578e-08 2.4573065e-08 -380.64212 0 256359 -380.64212 -380.64212 -2.6191342e-09 -1.6537631e-10 -5.2010136e-09 -2.4910126e-09 -380.64212 0 Loop time of 1.00326 on 1 procs for 1095 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.641805092 -380.64211555 -380.64211555 Force two-norm initial, final = 0.532151 5.49965e-12 Force max component initial, final = 0.456573 4.53979e-12 Final line search alpha, max atom move = 1 4.53979e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85794 | 0.85794 | 0.85794 | 0.0 | 85.51 Neigh | 0.021567 | 0.021567 | 0.021567 | 0.0 | 2.15 Comm | 0.030303 | 0.030303 | 0.030303 | 0.0 | 3.02 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.09222 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256359 -380.63665 -380.63665 -111.90683 -514.04408 227.62185 -49.298274 -380.63665 0 256400 -380.63679 -380.63679 1.5341123 5.802907 -1.3564024 0.15583217 -380.63679 0 256500 -380.6368 -380.6368 -0.49613234 0.20971372 -1.4101674 -0.28794331 -380.6368 0 256600 -380.6368 -380.6368 -0.063770927 -0.45656404 0.77964442 -0.51439316 -380.6368 0 256700 -380.6368 -380.6368 0.55841601 0.36741017 0.69265054 0.61518732 -380.6368 0 256800 -380.6368 -380.6368 -0.024361854 -0.013348654 -0.032845951 -0.026890955 -380.6368 0 256900 -380.6368 -380.6368 -0.0023043805 -0.0015767545 -0.0031429379 -0.0021934492 -380.6368 0 257000 -380.6368 -380.6368 -0.00011231117 -0.00020551634 -3.6245863e-05 -9.5171314e-05 -380.6368 0 257067 -380.6368 -380.6368 -7.6863991e-08 -3.4506746e-06 -1.256149e-05 1.5781573e-05 -380.6368 0 Loop time of 0.624676 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636645869 -380.636796334 -380.636796334 Force two-norm initial, final = 0.493514 1.84898e-08 Force max component initial, final = 0.448809 1.37776e-08 Final line search alpha, max atom move = 1 1.37776e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53722 | 0.53722 | 0.53722 | 0.0 | 86.00 Neigh | 0.0099068 | 0.0099068 | 0.0099068 | 0.0 | 1.59 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.98 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.11 Other | | 0.0581 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 257067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257067 -380.58645 -380.58645 234.74216 161.77284 129.53042 412.92321 -380.58645 0 257100 -380.58691 -380.58691 -35.372015 -12.890166 -72.426003 -20.799875 -380.58691 0 257200 -380.58694 -380.58694 3.5977865 4.5005903 0.99437493 5.2983943 -380.58694 0 257300 -380.58695 -380.58695 -2.476709 -0.76260035 -2.3789932 -4.2885336 -380.58695 0 257400 -380.58695 -380.58695 2.2886541 2.364505 3.2508137 1.2506437 -380.58695 0 257500 -380.58695 -380.58695 -0.0015525348 0.085986821 -0.017033345 -0.073611081 -380.58695 0 257600 -380.58695 -380.58695 0.00042392695 0.00093189526 0.00030560313 3.4282476e-05 -380.58695 0 257700 -380.58695 -380.58695 1.3413933e-05 1.7508958e-05 -1.6889948e-05 3.9622788e-05 -380.58695 0 257800 -380.58695 -380.58695 4.132694e-07 4.0825284e-07 4.9909695e-07 3.324584e-07 -380.58695 0 257900 -380.58695 -380.58695 -3.8028889e-09 -6.1822048e-09 1.0757468e-08 -1.5983929e-08 -380.58695 0 257956 -380.58695 -380.58695 -5.3629031e-09 -9.0097069e-09 5.7543543e-09 -1.2833357e-08 -380.58695 0 Loop time of 0.838692 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.586451472 -380.586948195 -380.586948195 Force two-norm initial, final = 0.409333 1.47396e-11 Force max component initial, final = 0.360493 1.12039e-11 Final line search alpha, max atom move = 1 1.12039e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70685 | 0.70685 | 0.70685 | 0.0 | 84.28 Neigh | 0.031405 | 0.031405 | 0.031405 | 0.0 | 3.74 Comm | 0.025269 | 0.025269 | 0.025269 | 0.0 | 3.01 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.07417 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 257956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257956 -380.55176 -380.55176 -26.533807 -415.02244 220.02123 115.39979 -380.55176 0 258000 -380.55187 -380.55187 -3.5723914 -3.3296142 -1.4323607 -5.9551993 -380.55187 0 258100 -380.55187 -380.55187 0.12968346 -0.89561184 2.1416102 -0.85694792 -380.55187 0 258200 -380.55187 -380.55187 -2.2961929 -2.2181715 -3.6645029 -1.0059043 -380.55187 0 258300 -380.55187 -380.55187 0.54465133 0.30994567 0.79036964 0.53363867 -380.55187 0 258400 -380.55187 -380.55187 0.00066272926 -0.0036315473 -0.0020043928 0.0076241278 -380.55187 0 258500 -380.55187 -380.55187 -9.7779679e-06 -0.00016292411 0.00024151622 -0.00010792602 -380.55187 0 258600 -380.55187 -380.55187 -3.7108859e-07 -1.2110174e-06 -9.0873865e-07 1.0064902e-06 -380.55187 0 258640 -380.55187 -380.55187 7.8454195e-08 5.9127294e-08 7.8557933e-08 9.7677359e-08 -380.55187 0 Loop time of 0.580778 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 = -380.551761538 -380.551870828 -380.551870828 Force two-norm initial, final = 0.422712 1.34086e-10 Force max component initial, final = 0.362383 8.52803e-11 Final line search alpha, max atom move = 1 8.52803e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50619 | 0.50619 | 0.50619 | 0.0 | 87.16 Neigh | 0.0040643 | 0.0040643 | 0.0040643 | 0.0 | 0.70 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 2.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.10 Other | | 0.05284 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258640 -380.49662 -380.49662 83.910203 -284.46252 234.12056 302.07256 -380.49662 0 258700 -380.49687 -380.49687 3.7148313 2.0027668 7.7403722 1.4013549 -380.49687 0 258800 -380.49688 -380.49688 1.3924798 1.6479928 1.7601265 0.76932008 -380.49688 0 258900 -380.49688 -380.49688 0.19758938 1.0354928 0.70842949 -1.1511542 -380.49688 0 259000 -380.49688 -380.49688 -0.8883671 -0.52421691 -0.34233578 -1.7985486 -380.49688 0 259100 -380.49688 -380.49688 -0.0012090584 -0.020511773 0.015183285 0.0017013124 -380.49688 0 259200 -380.49688 -380.49688 -0.00019330473 -0.00020665488 -0.00018297073 -0.00019028859 -380.49688 0 259223 -380.49688 -380.49688 7.5691129e-05 -3.632328e-05 0.00017484701 8.8549656e-05 -380.49688 0 Loop time of 0.542693 on 1 procs for 583 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 = -380.496623209 -380.496878775 -380.496878775 Force two-norm initial, final = 0.417998 1.79354e-07 Force max component initial, final = 0.263754 1.52651e-07 Final line search alpha, max atom move = 1 1.52651e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46263 | 0.46263 | 0.46263 | 0.0 | 85.25 Neigh | 0.014085 | 0.014085 | 0.014085 | 0.0 | 2.60 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.11 Other | | 0.04905 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259223 -380.42702 -380.42702 174.44507 -205.23855 229.83233 498.74142 -380.42702 0 259300 -380.42776 -380.42776 22.903447 10.927683 32.802567 24.980092 -380.42776 0 259400 -380.42776 -380.42776 0.5371685 0.68987679 0.04225209 0.87937662 -380.42776 0 259500 -380.42776 -380.42776 -0.046131882 -0.14657044 -0.0786086 0.086783393 -380.42776 0 259600 -380.42776 -380.42776 0.027545139 0.023569807 0.030265621 0.028799988 -380.42776 0 259700 -380.42776 -380.42776 -4.0996616e-05 1.8358956e-05 -8.9835988e-05 -5.1512815e-05 -380.42776 0 259800 -380.42776 -380.42776 4.0943199e-06 3.4793039e-06 4.6628559e-06 4.1407999e-06 -380.42776 0 259889 -380.42776 -380.42776 -3.7512336e-09 -4.0637389e-09 -6.6550604e-09 -5.3490154e-10 -380.42776 0 Loop time of 0.62878 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.427016085 -380.427764517 -380.427764517 Force two-norm initial, final = 0.519082 1.15562e-11 Force max component initial, final = 0.435496 5.81121e-12 Final line search alpha, max atom move = 1 5.81121e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5358 | 0.5358 | 0.5358 | 0.0 | 85.21 Neigh | 0.018275 | 0.018275 | 0.018275 | 0.0 | 2.91 Comm | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.96 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.05543 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259889 -380.35177 -380.35177 208.3049 -198.60933 206.22502 617.29901 -380.35177 0 259900 -380.35282 -380.35282 30.063154 -9.9641675 96.992505 3.1611259 -380.35282 0 260000 -380.35306 -380.35306 -5.8545343 4.313546 -6.9254757 -14.951673 -380.35306 0 260100 -380.35307 -380.35307 -0.63297615 -0.59763225 -1.2705714 -0.030724848 -380.35307 0 260200 -380.35307 -380.35307 0.11060932 0.08249367 0.17677254 0.072561739 -380.35307 0 260300 -380.35307 -380.35307 7.734148e-06 0.00076341213 -0.00043738767 -0.00030282202 -380.35307 0 260400 -380.35307 -380.35307 -1.2368033e-09 2.4377259e-08 -1.5299993e-08 -1.2787677e-08 -380.35307 0 260500 -380.35307 -380.35307 -2.7349918e-08 -2.8602465e-08 -1.1993969e-08 -4.145332e-08 -380.35307 0 260563 -380.35307 -380.35307 4.2995145e-09 4.191236e-09 5.6646761e-09 3.0426314e-09 -380.35307 0 Loop time of 0.675148 on 1 procs for 674 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 = -380.351771192 -380.353071002 -380.353071002 Force two-norm initial, final = 0.605877 9.33276e-12 Force max component initial, final = 0.53908 4.94733e-12 Final line search alpha, max atom move = 1 4.94733e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54141 | 0.54141 | 0.54141 | 0.0 | 80.19 Neigh | 0.054772 | 0.054772 | 0.054772 | 0.0 | 8.11 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 3.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.05661 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 260563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260563 -380.28054 -380.28054 189.85266 -216.61526 181.37716 604.79608 -380.28054 0 260600 -380.28182 -380.28182 -2.6621971 30.327931 18.338687 -56.653209 -380.28182 0 260700 -380.28189 -380.28189 0.59326401 -2.5123352 1.2077971 3.0843302 -380.28189 0 260800 -380.28189 -380.28189 -0.27239624 -0.14844951 -0.35282045 -0.31591878 -380.28189 0 260850 -380.28189 -380.28189 -0.006432205 -0.030518431 0.011792526 -0.00057070997 -380.28189 0 Loop time of 0.29264 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280540461 -380.281891883 -380.281891883 Force two-norm initial, final = 0.595415 3.61764e-05 Force max component initial, final = 0.528235 2.66633e-05 Final line search alpha, max atom move = 1 2.66633e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24226 | 0.24226 | 0.24226 | 0.0 | 82.78 Neigh | 0.016689 | 0.016689 | 0.016689 | 0.0 | 5.70 Comm | 0.0087855 | 0.0087855 | 0.0087855 | 0.0 | 3.00 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.10 Other | | 0.02457 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260850 -380.21958 -380.21958 78.389841 -357.06235 135.80997 456.4219 -380.21958 0 260900 -380.22038 -380.22038 -3.7763277 -1.6114582 -1.1547789 -8.5627461 -380.22038 0 261000 -380.2204 -380.2204 -0.4422789 -0.75127198 -2.3782274 1.8026627 -380.2204 0 261100 -380.2204 -380.2204 -1.0756015 0.04170699 -1.6341887 -1.6343226 -380.2204 0 261200 -380.2204 -380.2204 0.27155607 -0.017083838 0.27756108 0.55419097 -380.2204 0 261300 -380.2204 -380.2204 0.0004289658 0.00044803195 0.00044947795 0.0003893875 -380.2204 0 261400 -380.2204 -380.2204 9.0258065e-06 6.9346442e-05 -1.8384955e-05 -2.3884067e-05 -380.2204 0 261500 -380.2204 -380.2204 5.952348e-07 1.1763603e-06 7.2491606e-07 -1.1557192e-07 -380.2204 0 261556 -380.2204 -380.2204 -1.3842012e-11 -2.967932e-09 -1.8864282e-09 4.8128342e-09 -380.2204 0 Loop time of 0.673691 on 1 procs for 706 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 = -380.219582792 -380.220402395 -380.220402395 Force two-norm initial, final = 0.527882 7.12723e-12 Force max component initial, final = 0.398699 4.20346e-12 Final line search alpha, max atom move = 1 4.20346e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57669 | 0.57669 | 0.57669 | 0.0 | 85.60 Neigh | 0.019238 | 0.019238 | 0.019238 | 0.0 | 2.86 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.89 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.05747 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 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 : 261556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261556 -380.17278 -380.17278 -5.6647179 -363.33157 77.107321 269.2301 -380.17278 0 261600 -380.17308 -380.17308 -12.3708 -6.7935692 -16.048769 -14.270062 -380.17308 0 261700 -380.1731 -380.1731 -0.802577 -1.5899008 -1.0460462 0.22821599 -380.1731 0 261800 -380.1731 -380.1731 -1.7145027 -1.8236135 -1.3134168 -2.0064779 -380.1731 0 261900 -380.1731 -380.1731 -0.036097445 -0.90081082 -0.066193395 0.85871187 -380.1731 0 262000 -380.1731 -380.1731 0.053758382 0.087287609 -0.0083710355 0.082358573 -380.1731 0 262100 -380.1731 -380.1731 0.00026574789 7.9197419e-05 -0.00015286867 0.00087091493 -380.1731 0 262200 -380.1731 -380.1731 1.0834351e-05 1.9763644e-05 1.9067212e-05 -6.3278029e-06 -380.1731 0 262300 -380.1731 -380.1731 -2.573218e-08 8.4897299e-08 -2.3112542e-08 -1.389813e-07 -380.1731 0 262400 -380.1731 -380.1731 -6.0191762e-08 -6.2431213e-08 -3.247528e-08 -8.5668793e-08 -380.1731 0 262462 -380.1731 -380.1731 -1.0437055e-09 -3.1680562e-10 -2.1390436e-10 -2.6004064e-09 -380.1731 0 Loop time of 0.87609 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.172776611 -380.173100772 -380.173100772 Force two-norm initial, final = 0.404516 3.38872e-12 Force max component initial, final = 0.317401 2.27134e-12 Final line search alpha, max atom move = 1 2.27134e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75794 | 0.75794 | 0.75794 | 0.0 | 86.51 Neigh | 0.016236 | 0.016236 | 0.016236 | 0.0 | 1.85 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 2.84 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.11 Other | | 0.07594 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262462 -380.14546 -380.14546 -35.439635 -210.6935 16.70373 87.670868 -380.14546 0 262500 -380.14552 -380.14552 -3.7688217 -3.297448 -4.6753308 -3.3336864 -380.14552 0 262600 -380.14552 -380.14552 -0.3378628 -0.72817508 0.69488794 -0.98030125 -380.14552 0 262700 -380.14552 -380.14552 -0.0095585111 0.14822155 0.39161845 -0.56851553 -380.14552 0 262760 -380.14552 -380.14552 -0.025159092 -0.071429141 0.059676532 -0.063724667 -380.14552 0 Loop time of 0.284129 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.145464837 -380.145522715 -380.145522715 Force two-norm initial, final = 0.201116 0.000132767 Force max component initial, final = 0.184059 6.24057e-05 Final line search alpha, max atom move = 1 6.24057e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24455 | 0.24455 | 0.24455 | 0.0 | 86.07 Neigh | 0.006705 | 0.006705 | 0.006705 | 0.0 | 2.36 Comm | 0.0081632 | 0.0081632 | 0.0081632 | 0.0 | 2.87 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.10 Other | | 0.02437 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 262760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262760 -380.14138 -380.14138 -42.154477 -5.6933841 -41.612665 -79.157381 -380.14138 0 262800 -380.14141 -380.14141 2.5994067 14.929268 -3.1646396 -3.9664084 -380.14141 0 262900 -380.14141 -380.14141 -0.70372868 -0.87462339 -0.51015914 -0.72640351 -380.14141 0 263000 -380.14141 -380.14141 0.46685466 0.42295258 0.37369231 0.60391909 -380.14141 0 263100 -380.14141 -380.14141 -0.026058606 0.69152976 -0.30836933 -0.46133625 -380.14141 0 263200 -380.14141 -380.14141 -0.099143872 -0.064636455 -0.0841972 -0.14859796 -380.14141 0 263300 -380.14141 -380.14141 -1.5155813e-05 -0.00091089384 0.00056768481 0.00029774158 -380.14141 0 263400 -380.14141 -380.14141 1.2798116e-05 1.2735273e-05 1.1774088e-05 1.3884986e-05 -380.14141 0 263500 -380.14141 -380.14141 -3.6042137e-06 -3.0210075e-06 -3.3140214e-06 -4.4776123e-06 -380.14141 0 263600 -380.14141 -380.14141 -7.7515491e-09 -7.2012407e-09 -9.0822692e-09 -6.9711375e-09 -380.14141 0 263683 -380.14141 -380.14141 -5.5874389e-09 -3.5452964e-09 -5.2396327e-09 -7.9773877e-09 -380.14141 0 Loop time of 0.873378 on 1 procs for 923 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 = -380.14137776 -380.14141425 -380.14141425 Force two-norm initial, final = 0.0804248 9.43697e-12 Force max component initial, final = 0.0691495 6.96878e-12 Final line search alpha, max atom move = 1 6.96878e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76552 | 0.76552 | 0.76552 | 0.0 | 87.65 Neigh | 0.0097485 | 0.0097485 | 0.0097485 | 0.0 | 1.12 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 2.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.09 Other | | 0.07328 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263683 -380.16063 -380.16063 -49.577091 180.50231 -97.448115 -231.78546 -380.16063 0 263700 -380.16084 -380.16084 -49.210585 -39.589684 -47.125066 -60.917005 -380.16084 0 263800 -380.16088 -380.16088 -0.12125679 0.41539978 -0.46077234 -0.3183978 -380.16088 0 263900 -380.16088 -380.16088 -0.12999031 -0.16802866 -0.20107042 -0.020871854 -380.16088 0 264000 -380.16088 -380.16088 0.0084481192 -0.04586773 0.056825854 0.014386234 -380.16088 0 264100 -380.16088 -380.16088 -4.2889675e-05 -0.00022653691 0.00012332324 -2.5455357e-05 -380.16088 0 264200 -380.16088 -380.16088 7.3809116e-08 1.3386368e-07 -7.7486489e-08 1.6505015e-07 -380.16088 0 264242 -380.16088 -380.16088 1.1387297e-10 3.4350121e-09 1.153689e-11 -3.1049301e-09 -380.16088 0 Loop time of 0.564523 on 1 procs for 559 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 = -380.160628614 -380.160877135 -380.160877135 Force two-norm initial, final = 0.274672 4.52957e-12 Force max component initial, final = 0.202474 3.00013e-12 Final line search alpha, max atom move = 1 3.00013e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48707 | 0.48707 | 0.48707 | 0.0 | 86.28 Neigh | 0.011975 | 0.011975 | 0.011975 | 0.0 | 2.12 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 2.81 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.04896 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264242 -380.20041 -380.20041 -95.130142 249.16717 -151.24628 -383.31132 -380.20041 0 264300 -380.20107 -380.20107 34.846272 43.193137 7.8009871 53.544692 -380.20107 0 264400 -380.20109 -380.20109 0.63929402 0.90739836 -0.53284596 1.5433296 -380.20109 0 264500 -380.20109 -380.20109 1.7751146 2.2329466 0.27156975 2.8208274 -380.20109 0 264600 -380.20109 -380.20109 0.076172942 -0.033601836 0.11489045 0.14723022 -380.20109 0 264700 -380.20109 -380.20109 -0.0052876411 0.024466369 -0.027340397 -0.012988895 -380.20109 0 264800 -380.20109 -380.20109 0.00013381353 0.00083206588 -0.00020797797 -0.00022264731 -380.20109 0 264851 -380.20109 -380.20109 -0.00030567206 -0.00021036964 0.00014229831 -0.00084894485 -380.20109 0 Loop time of 0.612431 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 = -380.200409325 -380.201094114 -380.201094114 Force two-norm initial, final = 0.428333 8.03467e-07 Force max component initial, final = 0.33482 7.41625e-07 Final line search alpha, max atom move = 1 7.41625e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51351 | 0.51351 | 0.51351 | 0.0 | 83.85 Neigh | 0.029502 | 0.029502 | 0.029502 | 0.0 | 4.82 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 2.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.05099 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264851 -380.25763 -380.25763 -185.21486 164.53443 -198.40776 -521.77124 -380.25763 0 264900 -380.25878 -380.25878 -16.341092 -18.97733 -24.304128 -5.7418177 -380.25878 0 265000 -380.25887 -380.25887 11.78156 7.8422758 4.6082057 22.894199 -380.25887 0 265100 -380.25888 -380.25888 -0.8378561 0.068976686 -0.3126057 -2.2699393 -380.25888 0 265200 -380.25888 -380.25888 -1.3004118 -1.2236292 -0.97524817 -1.7023579 -380.25888 0 265300 -380.25888 -380.25888 -0.043969719 -0.12260029 0.075713501 -0.085022373 -380.25888 0 265400 -380.25888 -380.25888 0.00094275058 0.0012073171 0.0030903955 -0.0014694608 -380.25888 0 265500 -380.25888 -380.25888 0.00068232672 -0.00066127123 0.0017431903 0.00096506114 -380.25888 0 265600 -380.25888 -380.25888 -2.0004988e-07 7.5607209e-07 -3.6300115e-06 2.2737897e-06 -380.25888 0 265700 -380.25888 -380.25888 1.1174666e-08 1.1193862e-08 1.4860967e-08 7.4691699e-09 -380.25888 0 265800 -380.25888 -380.25888 -1.5167708e-08 -1.9884009e-08 -1.521745e-08 -1.0401665e-08 -380.25888 0 265849 -380.25888 -380.25888 -5.1810721e-09 -9.4333323e-09 -1.0692237e-08 4.5823533e-09 -380.25888 0 Loop time of 1.08494 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.257629135 -380.25887729 -380.25887729 Force two-norm initial, final = 0.520403 1.32537e-11 Force max component initial, final = 0.455717 9.33733e-12 Final line search alpha, max atom move = 1 9.33733e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85594 | 0.85594 | 0.85594 | 0.0 | 78.89 Neigh | 0.10911 | 0.10911 | 0.10911 | 0.0 | 10.06 Comm | 0.033979 | 0.033979 | 0.033979 | 0.0 | 3.13 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.09 Other | | 0.08477 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 226 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 : 265849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265849 -380.32724 -380.32724 -192.74137 190.48424 -230.58988 -538.11846 -380.32724 0 265900 -380.32844 -380.32844 -3.803411 -9.872052 -13.695621 12.15744 -380.32844 0 266000 -380.3285 -380.3285 -0.60328882 -0.60027842 -1.3352817 0.1256937 -380.3285 0 266100 -380.3285 -380.3285 -0.76667337 -0.91768254 -1.1199589 -0.26237864 -380.3285 0 266200 -380.3285 -380.3285 -0.39538155 -0.41013831 -0.35148981 -0.42451652 -380.3285 0 266300 -380.3285 -380.3285 0.021514741 -0.023810938 0.085068204 0.0032869552 -380.3285 0 266400 -380.3285 -380.3285 0.0007626576 0.0045846629 -0.0028707891 0.00057409898 -380.3285 0 266500 -380.3285 -380.3285 1.3301831e-05 -1.7077011e-05 3.9754024e-05 1.7228481e-05 -380.3285 0 266600 -380.3285 -380.3285 3.1949794e-06 1.3944939e-06 4.1293324e-06 4.0611118e-06 -380.3285 0 266700 -380.3285 -380.3285 4.6857543e-08 1.1790149e-08 7.4806374e-08 5.3976105e-08 -380.3285 0 266743 -380.3285 -380.3285 4.9865775e-09 1.2892937e-08 7.1127355e-09 -5.04594e-09 -380.3285 0 Loop time of 1.25086 on 1 procs for 894 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 = -380.327239661 -380.328501964 -380.328501964 Force two-norm initial, final = 0.54953 1.46385e-11 Force max component initial, final = 0.469912 1.12548e-11 Final line search alpha, max atom move = 1 1.12548e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 86.90 Neigh | 0.028652 | 0.028652 | 0.028652 | 0.0 | 2.29 Comm | 0.025511 | 0.025511 | 0.025511 | 0.0 | 2.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.1087 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266743 -380.39887 -380.39887 -136.84544 264.72532 -263.00901 -412.25263 -380.39887 0 266800 -380.39953 -380.39953 -3.1459158 4.1350249 4.2297209 -17.802493 -380.39953 0 266900 -380.39956 -380.39956 -2.7646654 -6.3070606 -2.2659807 0.27904505 -380.39956 0 267000 -380.39957 -380.39957 0.16568008 -0.78943187 -0.27056497 1.5570371 -380.39957 0 267098 -380.39957 -380.39957 -0.039126229 -0.057258703 -0.030462462 -0.029657523 -380.39957 0 Loop time of 0.453514 on 1 procs for 355 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398865425 -380.399566409 -380.399566409 Force two-norm initial, final = 0.492675 0.000133863 Force max component initial, final = 0.359938 4.99749e-05 Final line search alpha, max atom move = 1 4.99749e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35022 | 0.35022 | 0.35022 | 0.0 | 77.22 Neigh | 0.051995 | 0.051995 | 0.051995 | 0.0 | 11.46 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 4.81 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.07 Other | | 0.02911 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267098 -380.46087 -380.46087 -36.29372 372.63763 -279.93312 -201.58567 -380.46087 0 267100 -380.46096 -380.46096 -18.551835 -26.098797 -36.552847 6.9961392 -380.46096 0 267200 -380.46108 -380.46108 -2.7819941 -4.4162683 -10.919459 6.9897447 -380.46108 0 267300 -380.46108 -380.46108 2.7119843 2.4740933 2.6441211 3.0177385 -380.46108 0 267400 -380.46108 -380.46108 0.23340507 1.3040174 -0.13250144 -0.47130071 -380.46108 0 267500 -380.46108 -380.46108 0.12821959 0.1199457 -0.56049917 0.82521225 -380.46108 0 267600 -380.46108 -380.46108 0.0034927921 -0.0044458406 0.047437321 -0.032513104 -380.46108 0 267700 -380.46108 -380.46108 0.00028179525 0.0012170913 -0.00079000771 0.00041830218 -380.46108 0 267800 -380.46108 -380.46108 0.00015071229 0.00034894467 4.9137669e-05 5.4054531e-05 -380.46108 0 267900 -380.46108 -380.46108 6.4008035e-07 6.7854433e-07 5.9284316e-07 6.4885354e-07 -380.46108 0 267979 -380.46108 -380.46108 1.1361643e-08 1.9294811e-08 6.0283469e-09 8.7617722e-09 -380.46108 0 Loop time of 1.01629 on 1 procs for 881 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 = -380.460870623 -380.461080673 -380.461080673 Force two-norm initial, final = 0.44473 2.01623e-11 Force max component initial, final = 0.325313 1.68389e-11 Final line search alpha, max atom move = 1 1.68389e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87734 | 0.87734 | 0.87734 | 0.0 | 86.33 Neigh | 0.016893 | 0.016893 | 0.016893 | 0.0 | 1.66 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 2.43 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.09625 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 34 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 : 267979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267979 -380.50439 -380.50439 76.997128 512.60372 -268.36964 -13.242697 -380.50439 0 268000 -380.50451 -380.50451 1.1890129 -11.535678 10.273647 4.8290705 -380.50451 0 268100 -380.50452 -380.50452 0.41447171 0.357236 -1.0106025 1.8967817 -380.50452 0 268200 -380.50452 -380.50452 -1.1338541 -0.34166892 -0.48321008 -2.5766832 -380.50452 0 268300 -380.50452 -380.50452 0.057421964 -1.4507044 0.46799879 1.1549715 -380.50452 0 268400 -380.50452 -380.50452 -0.61657517 -0.4557814 -0.79584219 -0.59810193 -380.50452 0 268500 -380.50452 -380.50452 0.031265355 0.039528366 0.025662891 0.028604809 -380.50452 0 268600 -380.50452 -380.50452 4.0180716e-05 0.00037142046 2.3447336e-05 -0.00027432565 -380.50452 0 268700 -380.50452 -380.50452 2.0855022e-05 2.0932441e-05 2.067357e-05 2.0959055e-05 -380.50452 0 268800 -380.50452 -380.50452 -3.7742218e-09 -4.9184741e-09 -7.8951517e-09 1.4909604e-09 -380.50452 0 268856 -380.50452 -380.50452 3.7980377e-09 7.1963591e-09 -4.5129612e-09 8.7107153e-09 -380.50452 0 Loop time of 0.96784 on 1 procs for 877 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 = -380.504389478 -380.504517515 -380.504517515 Force two-norm initial, final = 0.505488 1.16845e-11 Force max component initial, final = 0.44749 7.60491e-12 Final line search alpha, max atom move = 1 7.60491e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83496 | 0.83496 | 0.83496 | 0.0 | 86.27 Neigh | 0.0059178 | 0.0059178 | 0.0059178 | 0.0 | 0.61 Comm | 0.042427 | 0.042427 | 0.042427 | 0.0 | 4.38 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.09 Other | | 0.08352 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 268856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268856 -380.52541 -380.52541 155.96699 590.07073 -257.16544 134.99568 -380.52541 0 268900 -380.52563 -380.52563 0.85106517 3.7117288 2.5686061 -3.7271394 -380.52563 0 269000 -380.52563 -380.52563 1.1456843 2.0471867 -0.67153496 2.0614013 -380.52563 0 269100 -380.52563 -380.52563 -0.069864713 -1.4019077 0.03988147 1.1524321 -380.52563 0 269200 -380.52563 -380.52563 -0.052143471 -0.75138379 0.42692948 0.1680239 -380.52563 0 269300 -380.52563 -380.52563 -0.40575099 -0.70016068 -0.17803334 -0.33905894 -380.52563 0 269400 -380.52563 -380.52563 -5.2277897e-05 -0.00025137114 0.00036047136 -0.00026593391 -380.52563 0 269500 -380.52563 -380.52563 -4.8917173e-05 -4.2073685e-05 -6.1417365e-05 -4.3260468e-05 -380.52563 0 269600 -380.52563 -380.52563 5.8646287e-08 1.6895647e-06 -1.0286058e-06 -4.8502002e-07 -380.52563 0 269697 -380.52563 -380.52563 3.8466715e-09 3.527757e-09 7.7586123e-09 2.5364507e-10 -380.52563 0 Loop time of 0.925677 on 1 procs for 841 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 = -380.525405411 -380.52563254 -380.52563254 Force two-norm initial, final = 0.575258 8.97564e-12 Force max component initial, final = 0.515144 6.77608e-12 Final line search alpha, max atom move = 1 6.77608e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81633 | 0.81633 | 0.81633 | 0.0 | 88.19 Neigh | 0.010671 | 0.010671 | 0.010671 | 0.0 | 1.15 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 2.53 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.0742 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269697 -380.52272 -380.52272 167.18962 547.31131 -280.16907 234.42662 -380.52272 0 269700 -380.52285 -380.52285 30.314969 25.873577 39.692006 25.379325 -380.52285 0 269800 -380.52305 -380.52305 12.246956 4.7125869 7.0531173 24.975163 -380.52305 0 269900 -380.52305 -380.52305 0.75979823 2.2118265 1.6643234 -1.5967551 -380.52305 0 270000 -380.52305 -380.52305 -0.00076718483 -0.080638225 -0.69500125 0.77333792 -380.52305 0 270100 -380.52305 -380.52305 0.00025482624 -0.0064696435 -0.011078625 0.018312747 -380.52305 0 270200 -380.52305 -380.52305 0.00037811344 0.00039980712 0.00045456031 0.00027997291 -380.52305 0 270300 -380.52305 -380.52305 9.3350941e-07 -1.1292153e-06 6.3765362e-06 -2.4467927e-06 -380.52305 0 270400 -380.52305 -380.52305 -1.4214871e-09 9.5525719e-08 -9.6579259e-08 -3.210921e-09 -380.52305 0 270500 -380.52305 -380.52305 -1.8090599e-08 8.451316e-12 -5.1279091e-08 -3.0011573e-09 -380.52305 0 270537 -380.52305 -380.52305 3.783886e-09 2.0883322e-09 -6.0333765e-10 9.8666633e-09 -380.52305 0 Loop time of 0.892326 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.522718118 -380.523054916 -380.523054916 Force two-norm initial, final = 0.576421 9.53255e-12 Force max component initial, final = 0.477867 8.6151e-12 Final line search alpha, max atom move = 1 8.6151e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74926 | 0.74926 | 0.74926 | 0.0 | 83.97 Neigh | 0.04226 | 0.04226 | 0.04226 | 0.0 | 4.74 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 2.87 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.0742 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 270537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270537 -380.49579 -380.49579 117.99908 393.06348 -327.79479 288.72855 -380.49579 0 270600 -380.49617 -380.49617 -28.516328 -17.849443 -42.876308 -24.823232 -380.49617 0 270700 -380.49618 -380.49618 -0.50445245 -0.33853939 -0.83022688 -0.34459109 -380.49618 0 270800 -380.49618 -380.49618 -0.027532613 0.072042705 -0.0060161654 -0.14862438 -380.49618 0 270900 -380.49618 -380.49618 -0.045896378 -0.042691855 -0.039573755 -0.055423524 -380.49618 0 271000 -380.49618 -380.49618 -0.00077173778 -0.0011208846 0.00026957412 -0.0014639029 -380.49618 0 271100 -380.49618 -380.49618 -5.6818847e-06 -2.102514e-05 1.2881204e-05 -8.9017184e-06 -380.49618 0 271200 -380.49618 -380.49618 -1.2939166e-08 -4.3328605e-08 -1.633621e-09 6.1447284e-09 -380.49618 0 271248 -380.49618 -380.49618 2.1041593e-09 1.7315482e-09 -2.3576687e-09 6.9385985e-09 -380.49618 0 Loop time of 0.703573 on 1 procs for 711 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 = -380.495785129 -380.496179914 -380.496179914 Force two-norm initial, final = 0.515645 9.46917e-12 Force max component initial, final = 0.343235 6.05872e-12 Final line search alpha, max atom move = 1 6.05872e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61808 | 0.61808 | 0.61808 | 0.0 | 87.85 Neigh | 0.0073161 | 0.0073161 | 0.0073161 | 0.0 | 1.04 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 2.67 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.09 Other | | 0.05856 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 271248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271248 -380.44478 -380.44478 77.641139 223.17214 -325.72166 335.47293 -380.44478 0 271300 -380.44522 -380.44522 8.115671 -16.146004 2.8072938 37.685724 -380.44522 0 271400 -380.44525 -380.44525 -0.58481205 -0.65625221 -0.62743449 -0.47074946 -380.44525 0 271500 -380.44525 -380.44525 0.0022901279 0.051193498 0.032023957 -0.076347071 -380.44525 0 271595 -380.44525 -380.44525 -0.0005668614 -0.00024337735 -0.00097610789 -0.00048109897 -380.44525 0 Loop time of 0.4046 on 1 procs for 347 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 = -380.444783821 -380.445249526 -380.445249526 Force two-norm initial, final = 0.456145 1.89326e-06 Force max component initial, final = 0.292975 8.52738e-07 Final line search alpha, max atom move = 1 8.52738e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31309 | 0.31309 | 0.31309 | 0.0 | 77.38 Neigh | 0.047068 | 0.047068 | 0.047068 | 0.0 | 11.63 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 3.16 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.08 Other | | 0.0313 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 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 : 271595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271595 -380.37147 -380.37147 58.325985 76.220364 -277.23707 375.99466 -380.37147 0 271600 -380.37181 -380.37181 -60.713774 -87.178334 19.605629 -114.56862 -380.37181 0 271700 -380.37201 -380.37201 0.79210558 1.0508296 2.8161288 -1.4906417 -380.37201 0 271800 -380.37201 -380.37201 0.42258645 0.21421873 1.0015217 0.052018883 -380.37201 0 271900 -380.37201 -380.37201 -0.43949768 -0.76668986 -0.57225186 0.020448687 -380.37201 0 272000 -380.37201 -380.37201 0.00077379124 -0.00068113571 2.550534e-05 0.0029770041 -380.37201 0 272100 -380.37201 -380.37201 1.28298e-07 1.9164801e-06 -9.1296531e-07 -6.1862079e-07 -380.37201 0 272200 -380.37201 -380.37201 7.9219197e-08 5.4123516e-08 -1.021393e-07 2.8567337e-07 -380.37201 0 272248 -380.37201 -380.37201 1.3722626e-08 1.6149071e-08 1.6641386e-08 8.3774205e-09 -380.37201 0 Loop time of 0.645749 on 1 procs for 653 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 = -380.371469688 -380.372014833 -380.372014833 Force two-norm initial, final = 0.418742 2.22821e-11 Force max component initial, final = 0.328391 1.45382e-11 Final line search alpha, max atom move = 1 1.45382e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54893 | 0.54893 | 0.54893 | 0.0 | 85.01 Neigh | 0.024621 | 0.024621 | 0.024621 | 0.0 | 3.81 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 2.85 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05311 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 272248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272248 -380.27848 -380.27848 37.46133 -69.806677 -213.67929 395.86995 -380.27848 0 272300 -380.27905 -380.27905 -10.994846 -34.192065 3.3192304 -2.1117032 -380.27905 0 272400 -380.27909 -380.27909 0.10785616 7.1489243 -3.8991391 -2.9262167 -380.27909 0 272500 -380.27909 -380.27909 1.2041501 1.1293008 1.653728 0.82942151 -380.27909 0 272600 -380.27909 -380.27909 0.15783612 -0.30315516 0.28769467 0.48896884 -380.27909 0 272639 -380.27909 -380.27909 0.050001417 0.058427272 0.041878228 0.049698752 -380.27909 0 Loop time of 0.438233 on 1 procs for 391 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 = -380.278476858 -380.27908732 -380.27908732 Force two-norm initial, final = 0.404704 9.69236e-05 Force max component initial, final = 0.345773 5.1039e-05 Final line search alpha, max atom move = 1 5.1039e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34864 | 0.34864 | 0.34864 | 0.0 | 79.56 Neigh | 0.041706 | 0.041706 | 0.041706 | 0.0 | 9.52 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 3.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.08 Other | | 0.03389 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 272639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272639 -380.16854 -380.16854 19.627253 -202.86269 -155.51114 417.25559 -380.16854 0 272700 -380.16928 -380.16928 32.436135 24.563463 26.404412 46.34053 -380.16928 0 272800 -380.16931 -380.16931 -1.1482719 -5.5557268 -0.85404691 2.9649581 -380.16931 0 272900 -380.16932 -380.16932 0.62186767 0.57117236 0.14587962 1.148551 -380.16932 0 273000 -380.16932 -380.16932 -0.086297618 -0.37524028 0.53704107 -0.42069364 -380.16932 0 273100 -380.16932 -380.16932 0.018355376 0.001655527 -0.0079477236 0.061358323 -380.16932 0 273200 -380.16932 -380.16932 -0.0013827724 -0.0023700785 -0.0012373047 -0.00054093412 -380.16932 0 273278 -380.16932 -380.16932 -0.00012062258 -7.0098184e-05 -0.00010894336 -0.0001828262 -380.16932 0 Loop time of 0.706225 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.16853843 -380.169316045 -380.169316045 Force two-norm initial, final = 0.436807 2.17779e-07 Force max component initial, final = 0.364472 1.59667e-07 Final line search alpha, max atom move = 1 1.59667e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55505 | 0.55505 | 0.55505 | 0.0 | 78.59 Neigh | 0.074947 | 0.074947 | 0.074947 | 0.0 | 10.61 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 3.12 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.09 Other | | 0.05345 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 152 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 : 273278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273278 -380.04462 -380.04462 -1.3844948 -342.14138 -119.52021 457.5081 -380.04462 0 273300 -380.0457 -380.0457 -23.502617 -25.702397 8.5022573 -53.307712 -380.0457 0 273400 -380.0458 -380.0458 2.0631796 -3.1735226 12.836218 -3.473157 -380.0458 0 273500 -380.04581 -380.04581 0.37990975 0.51923046 0.21719142 0.40330737 -380.04581 0 273600 -380.04581 -380.04581 0.16663932 0.070873513 0.22696748 0.20207695 -380.04581 0 273700 -380.04581 -380.04581 -0.11215036 -0.124326 -0.12192303 -0.090202042 -380.04581 0 273800 -380.04581 -380.04581 -4.3008652e-05 4.3739632e-05 -0.00012627069 -4.6494893e-05 -380.04581 0 273900 -380.04581 -380.04581 -2.2707948e-07 -3.8254318e-07 -5.5020031e-08 -2.4367525e-07 -380.04581 0 274000 -380.04581 -380.04581 -7.45565e-09 -3.2954913e-08 1.9573707e-08 -8.985744e-09 -380.04581 0 274077 -380.04581 -380.04581 1.2948588e-08 -7.7651716e-09 2.7211908e-08 1.9399027e-08 -380.04581 0 Loop time of 0.834553 on 1 procs for 799 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.044622448 -380.04580616 -380.04580616 Force two-norm initial, final = 0.52255 3.03356e-11 Force max component initial, final = 0.399649 2.37712e-11 Final line search alpha, max atom move = 1 2.37712e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7016 | 0.7016 | 0.7016 | 0.0 | 84.07 Neigh | 0.0396 | 0.0396 | 0.0396 | 0.0 | 4.75 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 2.88 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.06839 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 274077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274077 -379.91049 -379.91049 -14.894298 -453.528 -91.284964 500.13007 -379.91049 0 274100 -379.9121 -379.9121 -9.6469799 -5.0558458 -12.090744 -11.79435 -379.9121 0 274200 -379.91226 -379.91226 -11.444177 -7.6072046 -12.959077 -13.766249 -379.91226 0 274300 -379.91226 -379.91226 0.045678296 0.99343487 -0.46771656 -0.38868341 -379.91226 0 274400 -379.91226 -379.91226 0.17210405 0.12592399 0.24407455 0.14631361 -379.91226 0 274500 -379.91226 -379.91226 0.00013162352 0.0001043475 0.00019834743 9.2175643e-05 -379.91226 0 274600 -379.91226 -379.91226 -1.5897501e-06 6.4425825e-07 -3.7823455e-06 -1.631163e-06 -379.91226 0 274660 -379.91226 -379.91226 -5.8885811e-09 -8.1425935e-09 5.0900476e-09 -1.4613197e-08 -379.91226 0 Loop time of 0.596074 on 1 procs for 583 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 = -379.910490954 -379.91226046 -379.91226046 Force two-norm initial, final = 0.611682 1.62851e-11 Force max component initial, final = 0.436898 1.27624e-11 Final line search alpha, max atom move = 1 1.27624e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49608 | 0.49608 | 0.49608 | 0.0 | 83.22 Neigh | 0.034322 | 0.034322 | 0.034322 | 0.0 | 5.76 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.90 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.04763 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 274660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274660 -379.77231 -379.77231 29.063815 -421.56935 -28.605789 537.36659 -379.77231 0 274700 -379.77461 -379.77461 2.4000683 0.012012742 -5.8355053 13.023697 -379.77461 0 274800 -379.77469 -379.77469 -2.2475107 -0.6614926 -1.6605696 -4.4204698 -379.77469 0 274900 -379.7747 -379.7747 0.086674149 0.16702687 -0.1421548 0.23515037 -379.7747 0 275000 -379.7747 -379.7747 0.27260355 0.19594467 0.39623713 0.22562885 -379.7747 0 275100 -379.7747 -379.7747 0.00043654569 0.0010782476 -0.0046898683 0.0049212578 -379.7747 0 275200 -379.7747 -379.7747 5.3695288e-06 1.3969309e-05 3.7740326e-05 -3.5601048e-05 -379.7747 0 275300 -379.7747 -379.7747 6.1618729e-08 7.792652e-08 4.8200023e-08 5.8729644e-08 -379.7747 0 275400 -379.7747 -379.7747 2.0354202e-09 2.4671989e-09 1.3261275e-09 2.3129341e-09 -379.7747 0 275456 -379.7747 -379.7747 1.4089682e-09 1.4293161e-09 -3.4355335e-09 6.2331221e-09 -379.7747 0 Loop time of 0.864185 on 1 procs for 796 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 = -379.772313252 -379.774695203 -379.774695203 Force two-norm initial, final = 0.619166 6.55734e-12 Force max component initial, final = 0.469452 5.44425e-12 Final line search alpha, max atom move = 1 5.44425e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72945 | 0.72945 | 0.72945 | 0.0 | 84.41 Neigh | 0.02977 | 0.02977 | 0.02977 | 0.0 | 3.44 Comm | 0.03547 | 0.03547 | 0.03547 | 0.0 | 4.10 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.06858 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 275456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275456 -379.63887 -379.63887 103.80591 -306.01588 47.706067 569.72755 -379.63887 0 275500 -379.64168 -379.64168 -48.172188 -66.714874 -41.106091 -36.695599 -379.64168 0 275600 -379.64177 -379.64177 -2.5413199 -1.3511915 -4.0085255 -2.2642427 -379.64177 0 275700 -379.64177 -379.64177 -0.1724295 -0.29346979 -0.2459444 0.022125686 -379.64177 0 275800 -379.64177 -379.64177 -0.00065810702 0.0076761116 -0.0061542982 -0.0034961344 -379.64177 0 275900 -379.64177 -379.64177 2.9715113e-09 -2.5735978e-07 -2.6768148e-07 5.3395579e-07 -379.64177 0 276000 -379.64177 -379.64177 5.1828232e-09 3.8304856e-09 1.7666316e-08 -5.9483321e-09 -379.64177 0 276014 -379.64177 -379.64177 -1.0809164e-08 -5.9340499e-09 -4.0204093e-09 -2.2473033e-08 -379.64177 0 Loop time of 0.568425 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.638865137 -379.641768217 -379.641768217 Force two-norm initial, final = 0.593369 2.08089e-11 Force max component initial, final = 0.497782 1.96328e-11 Final line search alpha, max atom move = 1 1.96328e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47556 | 0.47556 | 0.47556 | 0.0 | 83.66 Neigh | 0.029844 | 0.029844 | 0.029844 | 0.0 | 5.25 Comm | 0.016372 | 0.016372 | 0.016372 | 0.0 | 2.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04603 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276014 -379.5196 -379.5196 180.67698 -171.73961 117.74928 596.02125 -379.5196 0 276100 -379.52279 -379.52279 -7.8204549 -21.255689 -3.2404203 1.0347446 -379.52279 0 276200 -379.5228 -379.5228 0.95837126 -3.3936609 3.3381996 2.9305751 -379.5228 0 276300 -379.5228 -379.5228 -1.6020004 -2.500215 -1.1859815 -1.1198047 -379.5228 0 276400 -379.5228 -379.5228 0.72215514 1.3739872 -0.51380891 1.3062872 -379.5228 0 276500 -379.5228 -379.5228 0.028609489 0.038989602 0.059448952 -0.012610085 -379.5228 0 276600 -379.5228 -379.5228 0.003476054 -0.0018328106 0.0047894364 0.0074715363 -379.5228 0 276700 -379.5228 -379.5228 0.0028182295 -0.0006535425 -0.0014782844 0.010586515 -379.5228 0 276740 -379.5228 -379.5228 0.00011995446 -0.00017187289 0.0015946488 -0.0010629125 -379.5228 0 Loop time of 0.798988 on 1 procs for 726 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.51959655 -379.522804176 -379.522804176 Force two-norm initial, final = 0.57925 1.8464e-06 Force max component initial, final = 0.520869 1.39386e-06 Final line search alpha, max atom move = 1 1.39386e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68061 | 0.68061 | 0.68061 | 0.0 | 85.18 Neigh | 0.036256 | 0.036256 | 0.036256 | 0.0 | 4.54 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 2.66 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.06007 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276740 -379.42221 -379.42221 224.17361 -97.915492 170.38508 600.05123 -379.42221 0 276800 -379.4252 -379.4252 13.768792 -9.9809228 30.667229 20.62007 -379.4252 0 276900 -379.42529 -379.42529 0.21381305 0.40639437 0.29011063 -0.055065842 -379.42529 0 277000 -379.42529 -379.42529 -0.19336867 -0.136256 -0.38344353 -0.06040649 -379.42529 0 277100 -379.42529 -379.42529 -0.0016940482 -0.0022522732 -0.00038612153 -0.0024437499 -379.42529 0 277200 -379.42529 -379.42529 2.7980165e-06 -0.00020936336 0.00023896205 -2.1204643e-05 -379.42529 0 277300 -379.42529 -379.42529 -3.7072275e-09 1.5101107e-09 -1.1935365e-08 -6.9642815e-10 -379.42529 0 277351 -379.42529 -379.42529 2.9708581e-08 5.9688181e-09 1.4244025e-08 6.8912901e-08 -379.42529 0 Loop time of 0.698612 on 1 procs for 611 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 = -379.422213377 -379.425293972 -379.425293972 Force two-norm initial, final = 0.574766 6.33871e-11 Force max component initial, final = 0.52456 6.02435e-11 Final line search alpha, max atom move = 1 6.02435e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58739 | 0.58739 | 0.58739 | 0.0 | 84.08 Neigh | 0.042463 | 0.042463 | 0.042463 | 0.0 | 6.08 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 2.56 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.05011 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 277351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277351 -379.34963 -379.34963 175.5732 -205.20926 195.84936 536.07951 -379.34963 0 277400 -379.35169 -379.35169 -77.523995 -124.19846 -80.849538 -27.523985 -379.35169 0 277500 -379.35183 -379.35183 -0.085798446 0.9183922 0.75143512 -1.9272227 -379.35183 0 277600 -379.35183 -379.35183 -0.42716783 -1.2624988 0.20515598 -0.22416064 -379.35183 0 277700 -379.35183 -379.35183 -0.27064426 -0.28440009 -0.46585835 -0.06167434 -379.35183 0 277800 -379.35183 -379.35183 -0.024568779 -0.015723218 -0.019474602 -0.038508518 -379.35183 0 277900 -379.35183 -379.35183 8.0438625e-05 0.00032780901 7.4868846e-05 -0.00016136198 -379.35183 0 278000 -379.35183 -379.35183 4.1970294e-05 4.6314298e-05 1.8934917e-05 6.0661667e-05 -379.35183 0 278100 -379.35183 -379.35183 1.0472785e-06 8.1817758e-07 7.5902915e-07 1.5646287e-06 -379.35183 0 278200 -379.35183 -379.35183 -1.6877026e-08 -4.7344981e-08 2.1542029e-09 -5.4403012e-09 -379.35183 0 278288 -379.35183 -379.35183 1.4654175e-09 2.9061012e-09 -5.6277251e-10 2.0529237e-09 -379.35183 0 Loop time of 1.09143 on 1 procs for 937 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 = -379.34963033 -379.351827722 -379.351827722 Force two-norm initial, final = 0.544306 3.33932e-12 Force max component initial, final = 0.46882 2.54283e-12 Final line search alpha, max atom move = 1 2.54283e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9164 | 0.9164 | 0.9164 | 0.0 | 83.96 Neigh | 0.062192 | 0.062192 | 0.062192 | 0.0 | 5.70 Comm | 0.035306 | 0.035306 | 0.035306 | 0.0 | 3.23 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.08 Other | | 0.07653 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 278288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278288 -379.29926 -379.29926 97.402555 -321.02595 183.72537 429.50824 -379.29926 0 278300 -379.3001 -379.3001 6.5147274 2.1358064 51.763076 -34.3547 -379.3001 0 278400 -379.30047 -379.30047 -0.0094771812 2.2292821 -3.2646296 1.006916 -379.30047 0 278500 -379.30048 -379.30048 2.5794948 1.759839 -0.36763714 6.3462824 -379.30048 0 278600 -379.30048 -379.30048 0.097550177 0.77732322 1.1562866 -1.6409593 -379.30048 0 278700 -379.30048 -379.30048 0.0063469246 -0.46445577 0.65488963 -0.17139308 -379.30048 0 278800 -379.30048 -379.30048 -0.022139154 -0.032087404 0.0072052641 -0.041535323 -379.30048 0 278900 -379.30048 -379.30048 -0.00033115329 0.0026694529 -0.00029779055 -0.0033651222 -379.30048 0 279000 -379.30048 -379.30048 -0.00035777425 -0.00036327345 -0.00036079162 -0.00034925767 -379.30048 0 279100 -379.30048 -379.30048 -2.2775191e-08 -2.9115195e-08 -2.3591601e-08 -1.5618778e-08 -379.30048 0 279200 -379.30048 -379.30048 4.2449643e-09 8.4625509e-09 2.1432934e-09 2.1290487e-09 -379.30048 0 279226 -379.30048 -379.30048 2.7732957e-09 4.0438676e-09 3.6204842e-09 6.5553529e-10 -379.30048 0 Loop time of 1.10292 on 1 procs for 938 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 = -379.29925551 -379.30047847 -379.30047847 Force two-norm initial, final = 0.502029 4.89621e-12 Force max component initial, final = 0.375749 3.53946e-12 Final line search alpha, max atom move = 1 3.53946e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93175 | 0.93175 | 0.93175 | 0.0 | 84.48 Neigh | 0.031459 | 0.031459 | 0.031459 | 0.0 | 2.85 Comm | 0.038936 | 0.038936 | 0.038936 | 0.0 | 3.53 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.08 Other | | 0.09968 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279226 -379.271 -379.271 83.203541 -201.73276 122.90575 328.43763 -379.271 0 279300 -379.27159 -379.27159 -16.825879 -27.402669 -25.842697 2.7677288 -379.27159 0 279400 -379.27161 -379.27161 -0.40758518 -5.3560104 -1.9213448 6.0545997 -379.27161 0 279500 -379.27161 -379.27161 -0.2196452 -0.23558991 0.71187662 -1.1352223 -379.27161 0 279600 -379.27161 -379.27161 -0.0092103987 -0.043730343 -0.037081334 0.053180481 -379.27161 0 279700 -379.27161 -379.27161 -2.8046148e-06 -2.6197844e-05 -3.3743351e-05 5.1527351e-05 -379.27161 0 279800 -379.27161 -379.27161 -1.9490025e-07 -1.6973695e-07 -2.4321391e-07 -1.7174989e-07 -379.27161 0 279900 -379.27161 -379.27161 6.8029141e-08 -1.100765e-07 2.5118259e-07 6.2981327e-08 -379.27161 0 279987 -379.27161 -379.27161 -1.6339928e-09 -5.7820744e-09 -2.8417208e-10 1.1642681e-09 -379.27161 0 Loop time of 0.851225 on 1 procs for 761 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 = -379.271003012 -379.271609751 -379.271609751 Force two-norm initial, final = 0.357273 5.39084e-12 Force max component initial, final = 0.287402 5.06141e-12 Final line search alpha, max atom move = 1 5.06141e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70133 | 0.70133 | 0.70133 | 0.0 | 82.39 Neigh | 0.056188 | 0.056188 | 0.056188 | 0.0 | 6.60 Comm | 0.02465 | 0.02465 | 0.02465 | 0.0 | 2.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.06813 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 279987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279987 -379.26681 -379.26681 70.002068 4.6927828 21.063429 184.24999 -379.26681 0 280000 -379.26691 -379.26691 6.6605696 14.642699 -3.1500372 8.4890471 -379.26691 0 280100 -379.26696 -379.26696 -11.872074 -7.2510077 -16.362337 -12.002877 -379.26696 0 280200 -379.26696 -379.26696 7.9616157 6.6586131 10.049925 7.1763095 -379.26696 0 280300 -379.26696 -379.26696 -0.14757694 -0.61054061 -0.10802678 0.27583659 -379.26696 0 280400 -379.26696 -379.26696 0.02550913 0.046126994 0.0067901829 0.023610214 -379.26696 0 280500 -379.26696 -379.26696 1.129018e-05 3.8760355e-05 -2.02476e-05 1.5357784e-05 -379.26696 0 280574 -379.26696 -379.26696 4.5555529e-09 1.5020587e-07 -2.0046644e-07 6.3927232e-08 -379.26696 0 Loop time of 0.620349 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.26680924 -379.266964794 -379.266964794 Force two-norm initial, final = 0.163791 2.6862e-10 Force max component initial, final = 0.161261 1.75475e-10 Final line search alpha, max atom move = 1 1.75475e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51218 | 0.51218 | 0.51218 | 0.0 | 82.56 Neigh | 0.037414 | 0.037414 | 0.037414 | 0.0 | 6.03 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 3.00 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05144 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 74 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 : 280574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280574 -379.28636 -379.28636 28.70355 189.51731 -87.462696 -15.94397 -379.28636 0 280600 -379.28643 -379.28643 -13.962598 -20.117375 -4.8518187 -16.918599 -379.28643 0 280700 -379.28646 -379.28646 1.2086169 0.95617705 1.3032372 1.3664364 -379.28646 0 280800 -379.28646 -379.28646 0.35839558 -0.36594996 -0.16588596 1.6070227 -379.28646 0 280900 -379.28646 -379.28646 0.52329948 -0.21040915 -0.24953341 2.029841 -379.28646 0 281000 -379.28646 -379.28646 -0.40690954 -0.18150064 -0.79674143 -0.24248656 -379.28646 0 281100 -379.28646 -379.28646 -0.027355121 -0.07082294 0.0008903929 -0.012132815 -379.28646 0 281200 -379.28646 -379.28646 -0.0023507135 -0.0024850256 0.00071089498 -0.0052780097 -379.28646 0 281300 -379.28646 -379.28646 -9.4681409e-05 -0.00034257091 -0.00045833347 0.00051686015 -379.28646 0 281400 -379.28646 -379.28646 -6.7479769e-07 1.9556876e-05 -2.2806398e-05 1.2251293e-06 -379.28646 0 281447 -379.28646 -379.28646 2.6279218e-10 -1.0809808e-08 2.6153011e-09 8.982883e-09 -379.28646 0 Loop time of 0.847502 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.286356791 -379.286458245 -379.286458245 Force two-norm initial, final = 0.184967 1.62938e-11 Force max component initial, final = 0.16589 9.46085e-12 Final line search alpha, max atom move = 1 9.46085e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72569 | 0.72569 | 0.72569 | 0.0 | 85.63 Neigh | 0.025172 | 0.025172 | 0.025172 | 0.0 | 2.97 Comm | 0.024182 | 0.024182 | 0.024182 | 0.0 | 2.85 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.07146 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281447 -379.32786 -379.32786 -36.702559 292.24744 -153.68366 -248.67146 -379.32786 0 281500 -379.32847 -379.32847 0.29689677 16.360776 -14.372501 -1.0975851 -379.32847 0 281600 -379.3285 -379.3285 2.008812 2.1367196 2.594235 1.2954814 -379.3285 0 281700 -379.32851 -379.32851 -0.25292968 -0.51361451 0.58171894 -0.82689347 -379.32851 0 281800 -379.32851 -379.32851 0.050712207 0.095296745 0.27953833 -0.22269845 -379.32851 0 281900 -379.32851 -379.32851 0.77778117 1.3441786 0.15237779 0.83678715 -379.32851 0 282000 -379.32851 -379.32851 0.33790534 0.48156539 0.14406113 0.3880895 -379.32851 0 282100 -379.32851 -379.32851 0.010869099 0.020028472 -0.0083574924 0.020936318 -379.32851 0 282200 -379.32851 -379.32851 -0.0034821949 -0.0046327928 -0.0040137685 -0.0018000233 -379.32851 0 282205 -379.32851 -379.32851 1.6517926e-05 0.0019193378 0.0015508099 -0.0034205939 -379.32851 0 Loop time of 0.777033 on 1 procs for 758 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 = -379.327862815 -379.328505825 -379.328505825 Force two-norm initial, final = 0.366726 3.7128e-06 Force max component initial, final = 0.255809 2.9943e-06 Final line search alpha, max atom move = 1 2.9943e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65338 | 0.65338 | 0.65338 | 0.0 | 84.09 Neigh | 0.035226 | 0.035226 | 0.035226 | 0.0 | 4.53 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 2.91 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.06489 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 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 : 282205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282205 -379.39138 -379.39138 -157.69246 204.27103 -169.59527 -507.75315 -379.39138 0 282300 -379.39344 -379.39344 4.8289786 1.0817098 8.0436763 5.3615495 -379.39344 0 282400 -379.39345 -379.39345 0.66108498 -2.3106633 4.3344605 -0.040542246 -379.39345 0 282500 -379.39345 -379.39345 0.12917476 0.42550736 0.78556472 -0.82354779 -379.39345 0 282600 -379.39345 -379.39345 -0.0053527283 -0.030538588 0.0025896943 0.011890709 -379.39345 0 282700 -379.39345 -379.39345 -0.00030860402 -0.0077357596 0.013713558 -0.0069036108 -379.39345 0 282800 -379.39345 -379.39345 0.0012779434 0.0010524753 0.0014735023 0.0013078527 -379.39345 0 282900 -379.39345 -379.39345 -3.7433385e-07 -8.9049244e-06 4.3436947e-06 3.4382282e-06 -379.39345 0 283000 -379.39345 -379.39345 -3.8966202e-09 -2.343424e-08 -9.0331028e-09 2.0777482e-08 -379.39345 0 283013 -379.39345 -379.39345 -2.6825597e-09 -5.8599483e-09 4.2284294e-09 -6.4161602e-09 -379.39345 0 Loop time of 0.796854 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.391381592 -379.393449786 -379.393449786 Force two-norm initial, final = 0.512915 1.05723e-11 Force max component initial, final = 0.444377 5.6156e-12 Final line search alpha, max atom move = 1 5.6156e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67764 | 0.67764 | 0.67764 | 0.0 | 85.04 Neigh | 0.029228 | 0.029228 | 0.029228 | 0.0 | 3.67 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 2.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.06639 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 283013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283013 -379.48193 -379.48193 -295.86183 8.0243175 -154.4689 -741.14092 -379.48193 0 283100 -379.48598 -379.48598 8.0563657 -11.861587 12.498076 23.532608 -379.48598 0 283200 -379.48602 -379.48602 -1.195445 7.4011091 -2.2244842 -8.7629598 -379.48602 0 283300 -379.48603 -379.48603 -0.56449543 -0.78506535 -0.48881294 -0.41960799 -379.48603 0 283400 -379.48603 -379.48603 -2.2291947 -3.754312 -2.0244559 -0.90881625 -379.48603 0 283500 -379.48603 -379.48603 -0.015141446 -0.032750709 -0.012584087 -8.9541161e-05 -379.48603 0 283523 -379.48603 -379.48603 0.0015145101 0.023619973 -0.016130951 -0.0029454918 -379.48603 0 Loop time of 0.529052 on 1 procs for 510 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 = -379.481927242 -379.486026249 -379.486026249 Force two-norm initial, final = 0.681415 2.54859e-05 Force max component initial, final = 0.64841 2.0653e-05 Final line search alpha, max atom move = 1 2.0653e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43958 | 0.43958 | 0.43958 | 0.0 | 83.09 Neigh | 0.031707 | 0.031707 | 0.031707 | 0.0 | 5.99 Comm | 0.015438 | 0.015438 | 0.015438 | 0.0 | 2.92 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.04176 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 283523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283523 -379.60248 -379.60248 -299.06878 36.017827 -114.63177 -818.59239 -379.60248 0 283600 -379.60694 -379.60694 92.998134 92.472677 89.769377 96.752349 -379.60694 0 283700 -379.60721 -379.60721 -1.9056042 -9.3924511 3.5630449 0.11259373 -379.60721 0 283800 -379.60721 -379.60721 -0.021158607 -0.45715062 0.3997546 -0.0060798016 -379.60721 0 283900 -379.60721 -379.60721 0.016133073 0.14325779 -0.0040620787 -0.090796489 -379.60721 0 284000 -379.60721 -379.60721 0.00026319314 -0.0041084975 0.0041466276 0.00075144931 -379.60721 0 284100 -379.60721 -379.60721 -6.1120258e-06 -2.1801012e-06 1.4924402e-06 -1.7648416e-05 -379.60721 0 284200 -379.60721 -379.60721 8.326851e-10 1.9041937e-08 -2.0976989e-08 4.4331069e-09 -379.60721 0 284300 -379.60721 -379.60721 4.5931156e-09 5.5805835e-10 2.6848951e-09 1.0536393e-08 -379.60721 0 284325 -379.60721 -379.60721 -1.8473559e-08 -1.082009e-08 -3.6272617e-08 -8.3279692e-09 -379.60721 0 Loop time of 0.938168 on 1 procs for 802 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 = -379.602481846 -379.607211968 -379.607211968 Force two-norm initial, final = 0.747344 3.39674e-11 Force max component initial, final = 0.715804 3.17046e-11 Final line search alpha, max atom move = 1 3.17046e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78967 | 0.78967 | 0.78967 | 0.0 | 84.17 Neigh | 0.042587 | 0.042587 | 0.042587 | 0.0 | 4.54 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 2.66 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.08 Other | | 0.07998 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 284325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284325 -379.74563 -379.74563 -201.79045 213.02139 -53.084533 -765.30821 -379.74563 0 284400 -379.74957 -379.74957 -15.303351 -14.507143 6.0521467 -37.455056 -379.74957 0 284500 -379.74963 -379.74963 0.30033572 -0.00045318511 2.8910751 -1.9896148 -379.74963 0 284600 -379.74963 -379.74963 -3.2203414 -4.4254682 -2.2478272 -2.9877288 -379.74963 0 284700 -379.74963 -379.74963 0.027857895 0.14239884 -0.037428334 -0.021396817 -379.74963 0 284800 -379.74963 -379.74963 0.0018297504 0.00023612344 0.0025526268 0.002700501 -379.74963 0 284900 -379.74963 -379.74963 3.3139913e-08 -7.5546188e-08 2.7724682e-08 1.4724125e-07 -379.74963 0 284995 -379.74963 -379.74963 8.7068987e-10 5.2521244e-08 -3.8938859e-08 -1.0970315e-08 -379.74963 0 Loop time of 0.798151 on 1 procs for 670 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.745626668 -379.749631182 -379.749631182 Force two-norm initial, final = 0.721342 6.5239e-11 Force max component initial, final = 0.668897 4.5881e-11 Final line search alpha, max atom move = 1 4.5881e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64914 | 0.64914 | 0.64914 | 0.0 | 81.33 Neigh | 0.063201 | 0.063201 | 0.063201 | 0.0 | 7.92 Comm | 0.020982 | 0.020982 | 0.020982 | 0.0 | 2.63 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.08 Other | | 0.06409 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 115 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 : 284995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284995 -379.89848 -379.89848 -76.231845 402.918 21.086156 -652.69969 -379.89848 0 285000 -379.90047 -379.90047 -140.10697 248.6828 -225.8381 -443.16562 -379.90047 0 285100 -379.90138 -379.90138 -7.7338393 -11.099959 -4.4753042 -7.6262544 -379.90138 0 285200 -379.90139 -379.90139 -0.37688181 0.24457879 0.20826549 -1.5834897 -379.90139 0 285300 -379.90139 -379.90139 -0.0036673587 -0.045770787 0.0077307678 0.027037943 -379.90139 0 285400 -379.90139 -379.90139 -6.8014559e-05 -8.2056485e-05 -0.00010145615 -2.0531045e-05 -379.90139 0 285500 -379.90139 -379.90139 1.7566096e-08 1.5728491e-07 -8.7092555e-08 -1.7494065e-08 -379.90139 0 285579 -379.90139 -379.90139 2.8562497e-09 4.0004716e-09 2.8388087e-09 1.7294689e-09 -379.90139 0 Loop time of 0.673371 on 1 procs for 584 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 = -379.898480093 -379.901388328 -379.901388328 Force two-norm initial, final = 0.692894 4.88415e-12 Force max component initial, final = 0.5703 3.49384e-12 Final line search alpha, max atom move = 1 3.49384e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57152 | 0.57152 | 0.57152 | 0.0 | 84.87 Neigh | 0.032361 | 0.032361 | 0.032361 | 0.0 | 4.81 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 2.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.09 Other | | 0.05075 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285579 -380.04857 -380.04857 16.005667 503.96891 88.845515 -544.79743 -380.04857 0 285600 -380.05038 -380.05038 19.794543 21.354819 18.66605 19.362758 -380.05038 0 285700 -380.05053 -380.05053 0.6058369 0.53885047 0.5361344 0.74252583 -380.05053 0 285800 -380.05053 -380.05053 -0.0342448 -0.090828665 0.16060547 -0.17251121 -380.05053 0 285900 -380.05053 -380.05053 0.0017204658 -0.0069475986 0.0039482724 0.0081607236 -380.05053 0 286000 -380.05053 -380.05053 -5.2457627e-07 1.892799e-06 -2.4634735e-06 -1.0030543e-06 -380.05053 0 286100 -380.05053 -380.05053 1.7822419e-09 7.5180104e-10 5.2499195e-09 -6.5499495e-10 -380.05053 0 286200 -380.05053 -380.05053 5.2602963e-09 4.5097701e-09 2.9353625e-09 8.3357562e-09 -380.05053 0 286217 -380.05053 -380.05053 -8.9567219e-10 -8.2406458e-10 -7.1227542e-10 -1.1506766e-09 -380.05053 0 Loop time of 0.657723 on 1 procs for 638 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 = -380.048565699 -380.050533252 -380.050533252 Force two-norm initial, final = 0.669956 1.91235e-12 Force max component initial, final = 0.475953 1.00556e-12 Final line search alpha, max atom move = 1 1.00556e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57641 | 0.57641 | 0.57641 | 0.0 | 87.64 Neigh | 0.013611 | 0.013611 | 0.013611 | 0.0 | 2.07 Comm | 0.01681 | 0.01681 | 0.01681 | 0.0 | 2.56 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.08 Other | | 0.0502 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 286217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286217 -380.1872 -380.1872 14.714939 422.97475 122.20738 -501.03731 -380.1872 0 286300 -380.18855 -380.18855 9.6492724 -5.6196151 13.397257 21.170176 -380.18855 0 286400 -380.18857 -380.18857 -0.10046701 -0.22164135 -0.31687248 0.23711279 -380.18857 0 286500 -380.18857 -380.18857 -0.20893602 0.38335583 -0.33667349 -0.6734904 -380.18857 0 286600 -380.18857 -380.18857 -0.0027626962 -0.0038201272 -0.0015927842 -0.0028751772 -380.18857 0 286700 -380.18857 -380.18857 -3.9045238e-07 4.3880424e-06 -1.9270213e-06 -3.6323783e-06 -380.18857 0 286800 -380.18857 -380.18857 -1.2500791e-09 -1.0912345e-08 1.6558081e-08 -9.3959734e-09 -380.18857 0 286887 -380.18857 -380.18857 6.0654694e-09 -5.7853087e-11 2.1178717e-08 -2.9244555e-09 -380.18857 0 Loop time of 0.765615 on 1 procs for 670 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 = -380.187203001 -380.188572767 -380.188572767 Force two-norm initial, final = 0.595693 1.96868e-11 Force max component initial, final = 0.437709 1.85019e-11 Final line search alpha, max atom move = 1 1.85019e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61559 | 0.61559 | 0.61559 | 0.0 | 80.40 Neigh | 0.064872 | 0.064872 | 0.064872 | 0.0 | 8.47 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 3.99 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.07 Other | | 0.05385 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286887 -380.31001 -380.31001 -32.604251 262.38069 154.1334 -514.32684 -380.31001 0 286900 -380.31087 -380.31087 1.3700007 39.571793 -11.186847 -24.274944 -380.31087 0 287000 -380.31108 -380.31108 11.066136 8.6306266 10.431502 14.13628 -380.31108 0 287100 -380.31108 -380.31108 -2.2747718 -4.2611224 -3.7550592 1.1918662 -380.31108 0 287200 -380.31108 -380.31108 -0.88385068 -1.3159113 2.0543957 -3.3900365 -380.31108 0 287300 -380.31108 -380.31108 -0.5313188 -0.17378696 0.20606724 -1.6262367 -380.31108 0 287400 -380.31108 -380.31108 0.32222822 0.40507809 0.24922388 0.3123827 -380.31108 0 287500 -380.31108 -380.31108 -0.0036741509 -0.018306444 -0.017173609 0.024457599 -380.31108 0 287600 -380.31108 -380.31108 0.0059141982 0.0057708084 0.0044636093 0.0075081768 -380.31108 0 287652 -380.31108 -380.31108 6.7065932e-06 0.0030810398 -0.001673916 -0.001387004 -380.31108 0 Loop time of 0.868933 on 1 procs for 765 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 = -380.31000905 -380.311083071 -380.311083071 Force two-norm initial, final = 0.531739 3.33479e-06 Force max component initial, final = 0.449312 2.6909e-06 Final line search alpha, max atom move = 1 2.6909e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72209 | 0.72209 | 0.72209 | 0.0 | 83.10 Neigh | 0.049199 | 0.049199 | 0.049199 | 0.0 | 5.66 Comm | 0.023179 | 0.023179 | 0.023179 | 0.0 | 2.67 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.08 Other | | 0.07359 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287652 -380.41409 -380.41409 -64.732563 118.17884 209.61545 -521.99198 -380.41409 0 287700 -380.41493 -380.41493 21.306635 8.3602543 -8.0038526 63.563502 -380.41493 0 287800 -380.41503 -380.41503 8.9854974 6.3538631 6.9118742 13.690755 -380.41503 0 287900 -380.41503 -380.41503 1.4480403 -0.10306907 3.2327284 1.2144614 -380.41503 0 288000 -380.41503 -380.41503 0.42338302 -0.47064317 1.1762902 0.56450204 -380.41503 0 288100 -380.41503 -380.41503 0.0083724446 -0.030655864 0.03129941 0.024473787 -380.41503 0 288200 -380.41503 -380.41503 4.3264043e-05 -0.00052108319 0.00074276867 -9.1893359e-05 -380.41503 0 288300 -380.41503 -380.41503 1.4087416e-06 -2.2941449e-05 1.8796229e-05 8.3714442e-06 -380.41503 0 288400 -380.41503 -380.41503 3.5984703e-08 4.7330195e-07 -4.5551123e-07 9.0163391e-08 -380.41503 0 288420 -380.41503 -380.41503 6.1924979e-08 9.0605506e-08 3.3294664e-08 6.1874769e-08 -380.41503 0 Loop time of 0.916171 on 1 procs for 768 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 = -380.414089535 -380.415033115 -380.415033115 Force two-norm initial, final = 0.509485 1.03079e-10 Force max component initial, final = 0.455988 7.91345e-11 Final line search alpha, max atom move = 1 7.91345e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69881 | 0.69881 | 0.69881 | 0.0 | 76.28 Neigh | 0.10666 | 0.10666 | 0.10666 | 0.0 | 11.64 Comm | 0.026076 | 0.026076 | 0.026076 | 0.0 | 2.85 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.08 Other | | 0.08372 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288420 -380.49679 -380.49679 -76.016902 -23.537185 270.61477 -475.12829 -380.49679 0 288500 -380.49756 -380.49756 -31.446523 -40.083956 -20.88114 -33.374472 -380.49756 0 288600 -380.49757 -380.49757 -3.3835651 -4.1374927 -5.0881206 -0.92508218 -380.49757 0 288700 -380.49757 -380.49757 -1.9569941 -3.1378452 -2.0351739 -0.69796316 -380.49757 0 288800 -380.49757 -380.49757 0.23473105 1.9667453 -1.1987063 -0.063845804 -380.49757 0 288900 -380.49757 -380.49757 0.010952968 0.0053905418 0.0033714901 0.024096873 -380.49757 0 289000 -380.49757 -380.49757 8.2256746e-06 2.7231775e-05 -3.4702735e-05 3.2147984e-05 -380.49757 0 289028 -380.49757 -380.49757 3.123093e-05 4.2046534e-05 4.0854492e-05 1.0791762e-05 -380.49757 0 Loop time of 0.649137 on 1 procs for 608 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 = -380.496788486 -380.497573481 -380.497573481 Force two-norm initial, final = 0.483953 5.91062e-08 Force max component initial, final = 0.415022 3.67243e-08 Final line search alpha, max atom move = 1 3.67243e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55474 | 0.55474 | 0.55474 | 0.0 | 85.46 Neigh | 0.025765 | 0.025765 | 0.025765 | 0.0 | 3.97 Comm | 0.017442 | 0.017442 | 0.017442 | 0.0 | 2.69 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.05052 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289028 -380.55575 -380.55575 -75.634272 -160.30963 316.59689 -383.19008 -380.55575 0 289100 -380.55629 -380.55629 19.510674 12.878467 36.69328 8.9602752 -380.55629 0 289200 -380.55631 -380.55631 1.4128019 2.9796777 2.8162422 -1.5575141 -380.55631 0 289300 -380.55631 -380.55631 1.008856 -0.26455839 -0.15286421 3.4439907 -380.55631 0 289400 -380.55631 -380.55631 -0.29678972 1.6827825 -0.9423267 -1.630825 -380.55631 0 289500 -380.55631 -380.55631 0.0071717267 0.081334301 -0.033317466 -0.026501656 -380.55631 0 289600 -380.55631 -380.55631 0.00052090501 0.00095921828 0.00035238651 0.00025111023 -380.55631 0 289700 -380.55631 -380.55631 6.1881462e-07 -2.796741e-06 -1.2366385e-06 5.8898234e-06 -380.55631 0 289800 -380.55631 -380.55631 -3.7482048e-09 -6.698023e-09 -1.3578024e-08 9.0314324e-09 -380.55631 0 289900 -380.55631 -380.55631 1.4217939e-08 8.4093763e-09 1.5830412e-08 1.8414028e-08 -380.55631 0 289945 -380.55631 -380.55631 -1.599143e-09 4.2950476e-09 -7.0359096e-09 -2.056567e-09 -380.55631 0 Loop time of 1.03226 on 1 procs for 917 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.555752669 -380.556311673 -380.556311673 Force two-norm initial, final = 0.460431 8.3105e-12 Force max component initial, final = 0.334689 6.14339e-12 Final line search alpha, max atom move = 1 6.14339e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87369 | 0.87369 | 0.87369 | 0.0 | 84.64 Neigh | 0.052407 | 0.052407 | 0.052407 | 0.0 | 5.08 Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 2.58 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.08 Other | | 0.0785 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289945 -380.58983 -380.58983 -87.99764 -312.56513 317.35085 -268.77864 -380.58983 0 290000 -380.59017 -380.59017 -0.49386768 -17.98705 5.1177078 11.38774 -380.59017 0 290100 -380.59018 -380.59018 3.3355807 4.2748617 5.0638347 0.66804579 -380.59018 0 290200 -380.59018 -380.59018 -0.92204141 -0.073340044 -2.7277426 0.034958393 -380.59018 0 290300 -380.59018 -380.59018 0.017029589 0.015797576 0.02548032 0.00981087 -380.59018 0 290400 -380.59018 -380.59018 -0.00042694885 -0.00047593694 -0.00039409509 -0.00041081454 -380.59018 0 290500 -380.59018 -380.59018 -1.0510822e-05 -1.030092e-05 -9.947484e-06 -1.1284062e-05 -380.59018 0 290600 -380.59018 -380.59018 -1.337769e-08 -6.7248705e-09 -1.2611385e-08 -2.0796814e-08 -380.59018 0 290700 -380.59018 -380.59018 -4.8693243e-09 -1.1004426e-08 -8.0759251e-09 4.4723787e-09 -380.59018 0 290734 -380.59018 -380.59018 -1.8271938e-10 -2.0443083e-09 1.9678158e-09 -4.7166569e-10 -380.59018 0 Loop time of 0.788884 on 1 procs for 789 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 = -380.589827424 -380.590178134 -380.590178134 Force two-norm initial, final = 0.457064 2.85404e-12 Force max component initial, final = 0.277164 1.78567e-12 Final line search alpha, max atom move = 1 1.78567e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6522 | 0.6522 | 0.6522 | 0.0 | 82.67 Neigh | 0.01991 | 0.01991 | 0.01991 | 0.0 | 2.52 Comm | 0.033144 | 0.033144 | 0.033144 | 0.0 | 4.20 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.08277 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 290734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290734 -380.59961 -380.59961 -116.98303 -453.44023 260.24478 -157.75364 -380.59961 0 290800 -380.59983 -380.59983 -6.6818891 -22.5222 1.8506875 0.62584493 -380.59983 0 290900 -380.59983 -380.59983 0.23953483 2.1762814 -4.0058801 2.5482032 -380.59983 0 291000 -380.59983 -380.59983 -0.22762585 -0.24566913 -0.20122151 -0.23598692 -380.59983 0 291100 -380.59983 -380.59983 -0.038781696 -0.00079303141 -0.058193755 -0.057358302 -380.59983 0 291200 -380.59983 -380.59983 6.4305548e-05 0.00024323136 0.00012822852 -0.00017854323 -380.59983 0 291300 -380.59983 -380.59983 2.7831388e-06 -7.9430958e-06 2.4090773e-05 -7.798261e-06 -380.59983 0 291400 -380.59983 -380.59983 1.7153761e-07 1.8810597e-07 1.4874583e-07 1.7776103e-07 -380.59983 0 291500 -380.59983 -380.59983 -1.3474229e-09 -3.6091936e-09 -3.9798349e-09 3.5467599e-09 -380.59983 0 291532 -380.59983 -380.59983 -1.0246127e-08 -5.6085834e-09 -1.6052458e-08 -9.077338e-09 -380.59983 0 Loop time of 0.769214 on 1 procs for 798 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 = -380.599607022 -380.599834528 -380.599834528 Force two-norm initial, final = 0.478657 1.69032e-11 Force max component initial, final = 0.395991 1.40138e-11 Final line search alpha, max atom move = 1 1.40138e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64483 | 0.64483 | 0.64483 | 0.0 | 83.83 Neigh | 0.030993 | 0.030993 | 0.030993 | 0.0 | 4.03 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 3.05 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.10 Other | | 0.06899 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 68 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 : 291532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291532 -380.58636 -380.58636 -102.58891 -492.3453 219.03586 -34.45729 -380.58636 0 291600 -380.5865 -380.5865 -2.3054908 2.4938152 -2.8692216 -6.5410661 -380.5865 0 291700 -380.5865 -380.5865 -1.1383121 -1.3879464 -1.4311528 -0.59583708 -380.5865 0 291800 -380.5865 -380.5865 0.042599912 -0.0080933922 0.057214184 0.078678944 -380.5865 0 291900 -380.5865 -380.5865 0.068996492 0.062409418 0.080702481 0.063877577 -380.5865 0 292000 -380.5865 -380.5865 -1.4672679e-05 3.2144864e-06 -2.8741963e-05 -1.849056e-05 -380.5865 0 292059 -380.5865 -380.5865 2.7089295e-07 2.1488814e-07 2.8838515e-07 3.0940556e-07 -380.5865 0 Loop time of 0.474882 on 1 procs for 527 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.586356524 -380.586498578 -380.586498578 Force two-norm initial, final = 0.472454 4.75308e-10 Force max component initial, final = 0.42993 2.70158e-10 Final line search alpha, max atom move = 1 2.70158e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41203 | 0.41203 | 0.41203 | 0.0 | 86.77 Neigh | 0.0052154 | 0.0052154 | 0.0052154 | 0.0 | 1.10 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 2.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.04305 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 292059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292059 -380.53116 -380.53116 201.76683 159.56556 -0.09284404 445.82779 -380.53116 0 292100 -380.53172 -380.53172 -1.1206006 -14.218686 4.3346976 6.5221862 -380.53172 0 292200 -380.53177 -380.53177 -6.8345462 -8.4242018 -4.0386334 -8.0408035 -380.53177 0 292300 -380.53177 -380.53177 -0.63563252 0.6599991 -2.6544802 0.087583542 -380.53177 0 292400 -380.53177 -380.53177 -0.23348511 -0.21914144 -0.13246085 -0.34885304 -380.53177 0 292455 -380.53177 -380.53177 0.0023878993 0.013993124 0.020943729 -0.027773155 -380.53177 0 Loop time of 0.376864 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.531156291 -380.531767851 -380.531767851 Force two-norm initial, final = 0.420693 3.36164e-05 Force max component initial, final = 0.389281 2.42493e-05 Final line search alpha, max atom move = 1 2.42493e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29661 | 0.29661 | 0.29661 | 0.0 | 78.71 Neigh | 0.035975 | 0.035975 | 0.035975 | 0.0 | 9.55 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 3.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.09 Other | | 0.03144 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 75 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 : 292455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292455 -380.4882 -380.4882 -34.416869 -427.47833 195.84689 128.38084 -380.4882 0 292500 -380.48831 -380.48831 -0.0072012836 2.2176252 0.93820334 -3.1774324 -380.48831 0 292600 -380.48831 -380.48831 0.60835114 0.9858433 -0.044236362 0.88344647 -380.48831 0 292700 -380.48831 -380.48831 0.25856895 0.25844939 0.37189552 0.14536193 -380.48831 0 292800 -380.48831 -380.48831 0.15587359 0.35494307 -0.11685128 0.22952899 -380.48831 0 292900 -380.48831 -380.48831 -0.010584853 -0.0049724659 -0.014597842 -0.012184251 -380.48831 0 293000 -380.48831 -380.48831 -1.1981278e-06 8.1255789e-06 1.6245239e-05 -2.7965201e-05 -380.48831 0 293100 -380.48831 -380.48831 2.6964489e-08 2.5393931e-07 -1.4823456e-07 -2.4811292e-08 -380.48831 0 293162 -380.48831 -380.48831 3.151759e-09 3.409656e-09 5.6050709e-09 4.405499e-10 -380.48831 0 Loop time of 0.656313 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.48819675 -380.488307907 -380.488307907 Force two-norm initial, final = 0.426011 7.51328e-12 Force max component initial, final = 0.37331 4.89377e-12 Final line search alpha, max atom move = 1 4.89377e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56959 | 0.56959 | 0.56959 | 0.0 | 86.79 Neigh | 0.0056107 | 0.0056107 | 0.0056107 | 0.0 | 0.85 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 2.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.10 Other | | 0.06134 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293162 -380.42617 -380.42617 48.227071 -341.58859 182.41954 303.85026 -380.42617 0 293200 -380.42641 -380.42641 9.1466281 10.549188 6.8318418 10.058854 -380.42641 0 293300 -380.42643 -380.42643 -0.66387901 0.68684537 -1.3830985 -1.2953839 -380.42643 0 293400 -380.42644 -380.42644 0.086928136 0.10124963 0.074847887 0.084686886 -380.42644 0 293500 -380.42644 -380.42644 0.031298721 0.050260268 0.00424799 0.039387905 -380.42644 0 293600 -380.42644 -380.42644 -2.1596123e-09 -1.7691607e-06 -2.6933979e-06 4.4560798e-06 -380.42644 0 293700 -380.42644 -380.42644 -1.2528088e-08 -3.2316759e-08 -1.8128629e-08 1.2861124e-08 -380.42644 0 293800 -380.42644 -380.42644 6.0036337e-09 1.9903877e-09 7.7293759e-09 8.2911375e-09 -380.42644 0 293804 -380.42644 -380.42644 1.8800628e-09 1.4823111e-09 2.3904036e-09 1.7674736e-09 -380.42644 0 Loop time of 0.592831 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426166311 -380.426435197 -380.426435197 Force two-norm initial, final = 0.4318 3.39734e-12 Force max component initial, final = 0.298296 2.08721e-12 Final line search alpha, max atom move = 1 2.08721e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49486 | 0.49486 | 0.49486 | 0.0 | 83.47 Neigh | 0.027922 | 0.027922 | 0.027922 | 0.0 | 4.71 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 3.06 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.11 Other | | 0.05116 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293804 -380.35144 -380.35144 118.89729 -293.69255 163.44685 486.93757 -380.35144 0 293900 -380.35219 -380.35219 3.5771746 0.79673468 7.8426575 2.0921316 -380.35219 0 294000 -380.35219 -380.35219 -0.74093549 -1.3129514 0.50382067 -1.4136758 -380.35219 0 294100 -380.3522 -380.3522 -0.02000257 -0.19086686 -0.45373217 0.58459132 -380.3522 0 294200 -380.3522 -380.3522 0.01090381 0.047241773 -0.13335486 0.11882452 -380.3522 0 294300 -380.3522 -380.3522 0.0078412437 0.000823275 0.019088667 0.0036117893 -380.3522 0 294400 -380.3522 -380.3522 -0.00039099461 -0.00034000981 -0.00051199992 -0.0003209741 -380.3522 0 294500 -380.3522 -380.3522 2.3330901e-06 3.975687e-06 3.1072552e-06 -8.3672046e-08 -380.3522 0 294594 -380.3522 -380.3522 -7.4809353e-09 -7.8310928e-09 -2.8529316e-09 -1.1758781e-08 -380.3522 0 Loop time of 0.780935 on 1 procs for 790 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 = -380.351440856 -380.352195352 -380.352195352 Force two-norm initial, final = 0.52356 1.50056e-11 Force max component initial, final = 0.425235 1.02672e-11 Final line search alpha, max atom move = 1 1.02672e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65554 | 0.65554 | 0.65554 | 0.0 | 83.94 Neigh | 0.032943 | 0.032943 | 0.032943 | 0.0 | 4.22 Comm | 0.023881 | 0.023881 | 0.023881 | 0.0 | 3.06 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.06769 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294594 -380.27285 -380.27285 168.29045 -237.84706 149.73191 592.9865 -380.27285 0 294600 -380.27368 -380.27368 -55.280893 93.824984 -139.71666 -119.951 -380.27368 0 294700 -380.27411 -380.27411 -0.40630495 -2.1054739 1.7420657 -0.85550664 -380.27411 0 294800 -380.27411 -380.27411 -2.498342 -3.3670155 -5.5046593 1.3766488 -380.27411 0 294900 -380.27411 -380.27411 0.52386609 -0.15820159 0.7495289 0.98027097 -380.27411 0 295000 -380.27411 -380.27411 -0.12774176 -0.098241058 -0.18531631 -0.09966791 -380.27411 0 295100 -380.27411 -380.27411 0.0037068729 0.0035087682 0.0029678986 0.0046439519 -380.27411 0 295111 -380.27411 -380.27411 -3.7388499e-05 8.2760821e-05 -0.00013185914 -6.3067179e-05 -380.27411 0 Loop time of 0.531622 on 1 procs for 517 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 = -380.272851592 -380.274113336 -380.274113336 Force two-norm initial, final = 0.584554 3.65621e-07 Force max component initial, final = 0.517885 1.15169e-07 Final line search alpha, max atom move = 1 1.15169e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43824 | 0.43824 | 0.43824 | 0.0 | 82.43 Neigh | 0.031116 | 0.031116 | 0.031116 | 0.0 | 5.85 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 3.05 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04546 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 295111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295111 -380.20019 -380.20019 169.82882 -202.48613 140.41357 571.55902 -380.20019 0 295200 -380.20146 -380.20146 -0.70789281 -13.308496 4.2860919 6.8987259 -380.20146 0 295300 -380.20146 -380.20146 -0.028251397 -1.8736619 -1.1819011 2.9708088 -380.20146 0 295400 -380.20146 -380.20146 0.37864064 1.1580265 -0.19732371 0.17521908 -380.20146 0 295500 -380.20146 -380.20146 0.031337204 0.34598113 -0.19135144 -0.06061808 -380.20146 0 295600 -380.20146 -380.20146 0.0026340995 0.0058018769 -0.0010403991 0.0031408207 -380.20146 0 295700 -380.20146 -380.20146 6.2424211e-06 5.6314034e-06 4.0815021e-06 9.0143578e-06 -380.20146 0 295800 -380.20146 -380.20146 4.9376076e-08 -1.0104134e-07 8.2177118e-08 1.6699245e-07 -380.20146 0 295900 -380.20146 -380.20146 1.7731968e-09 2.2497577e-08 5.9494888e-09 -2.3127476e-08 -380.20146 0 295907 -380.20146 -380.20146 8.6754256e-09 7.1491927e-09 1.0299918e-08 8.5771656e-09 -380.20146 0 Loop time of 0.761818 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.200192337 -380.201464718 -380.201464718 Force two-norm initial, final = 0.556141 1.49102e-11 Force max component initial, final = 0.49923 8.99751e-12 Final line search alpha, max atom move = 1 8.99751e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6486 | 0.6486 | 0.6486 | 0.0 | 85.14 Neigh | 0.023598 | 0.023598 | 0.023598 | 0.0 | 3.10 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.06641 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295907 -380.13927 -380.13927 63.063418 -325.74755 107.53872 407.39909 -380.13927 0 296000 -380.13997 -380.13997 0.25123246 -0.26413078 6.164173 -5.1463448 -380.13997 0 296100 -380.13997 -380.13997 -1.3750208 2.286853 -1.9441756 -4.4677398 -380.13997 0 296200 -380.13997 -380.13997 -1.1656273 -3.9418194 -2.8240872 3.2690248 -380.13997 0 296300 -380.13998 -380.13998 -1.0668828 0.68611438 -1.1914927 -2.6952701 -380.13998 0 296400 -380.13998 -380.13998 -0.035542033 -0.05358479 -0.02186358 -0.03117773 -380.13998 0 296436 -380.13998 -380.13998 -0.018375539 -0.019693885 -0.025805025 -0.0096277077 -380.13998 0 Loop time of 0.472769 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.139266595 -380.139975626 -380.139975626 Force two-norm initial, final = 0.473194 3.14563e-05 Force max component initial, final = 0.355889 2.25424e-05 Final line search alpha, max atom move = 1 2.25424e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40171 | 0.40171 | 0.40171 | 0.0 | 84.97 Neigh | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.73 Comm | 0.013609 | 0.013609 | 0.013609 | 0.0 | 2.88 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.09 Other | | 0.03929 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296436 -380.09294 -380.09294 -21.32112 -342.30372 59.133887 219.20647 -380.09294 0 296500 -380.09318 -380.09318 2.970657 2.0218 7.1735255 -0.28335459 -380.09318 0 296600 -380.09319 -380.09319 -2.0379843 -1.7443267 -4.0073802 -0.36224611 -380.09319 0 296700 -380.09319 -380.09319 -0.0030132487 -0.027015836 0.058036372 -0.040060282 -380.09319 0 296800 -380.09319 -380.09319 0.0030450011 -0.0013492108 0.0074730144 0.0030111997 -380.09319 0 296900 -380.09319 -380.09319 4.7267055e-07 6.8395736e-07 8.466703e-07 -1.1261601e-07 -380.09319 0 296947 -380.09319 -380.09319 -7.5552042e-09 -1.0341758e-08 -7.7562456e-09 -4.5676086e-09 -380.09319 0 Loop time of 0.457107 on 1 procs for 511 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 = -380.092939654 -380.093188661 -380.093188661 Force two-norm initial, final = 0.362239 1.27748e-11 Force max component initial, final = 0.299039 9.03632e-12 Final line search alpha, max atom move = 1 9.03632e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39401 | 0.39401 | 0.39401 | 0.0 | 86.20 Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 2.49 Comm | 0.012998 | 0.012998 | 0.012998 | 0.0 | 2.84 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.09 Other | | 0.0382 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296947 -380.06588 -380.06588 -41.741904 -199.16814 8.7198485 65.222583 -380.06588 0 297000 -380.06592 -380.06592 3.748033 -0.21229383 -3.731037 15.18743 -380.06592 0 297100 -380.06592 -380.06592 -0.13963677 -0.49083684 -0.87146804 0.94339456 -380.06592 0 297200 -380.06592 -380.06592 0.0070122812 -0.0089924713 -0.04515339 0.075182705 -380.06592 0 297300 -380.06592 -380.06592 1.060633e-05 0.013454468 -0.009159645 -0.0042630036 -380.06592 0 297400 -380.06592 -380.06592 -8.867563e-07 -1.2848396e-06 -6.7076627e-07 -7.0466305e-07 -380.06592 0 297500 -380.06592 -380.06592 8.7374646e-09 3.7211246e-08 -2.6267941e-08 1.5269088e-08 -380.06592 0 297600 -380.06592 -380.06592 -9.9872768e-09 -5.5494299e-09 -1.4008422e-08 -1.0403979e-08 -380.06592 0 297627 -380.06592 -380.06592 9.4711204e-09 2.1813413e-08 7.2791843e-09 -6.7923631e-10 -380.06592 0 Loop time of 0.645243 on 1 procs for 680 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 = -380.065878637 -380.065919008 -380.065919008 Force two-norm initial, final = 0.184206 2.04201e-11 Force max component initial, final = 0.173993 1.90578e-11 Final line search alpha, max atom move = 1 1.90578e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55807 | 0.55807 | 0.55807 | 0.0 | 86.49 Neigh | 0.013322 | 0.013322 | 0.013322 | 0.0 | 2.06 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 2.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.05507 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297627 -380.06164 -380.06164 -34.57641 1.0704811 -38.24205 -66.557662 -380.06164 0 297700 -380.06166 -380.06166 0.24136974 -0.034004739 -0.080621875 0.83873585 -380.06166 0 297800 -380.06166 -380.06166 -0.11397652 -0.1189078 -0.14655677 -0.076465006 -380.06166 0 297900 -380.06166 -380.06166 -0.0031319595 0.0032473853 0.017808706 -0.03045197 -380.06166 0 298000 -380.06166 -380.06166 -6.9033976e-06 -2.747031e-05 1.1144099e-05 -4.3839813e-06 -380.06166 0 298100 -380.06166 -380.06166 -7.3600576e-07 1.7401386e-06 -3.3193975e-06 -6.2875843e-07 -380.06166 0 298200 -380.06166 -380.06166 2.5869121e-09 -1.4867274e-08 -7.0465399e-10 2.3332664e-08 -380.06166 0 298211 -380.06166 -380.06166 -4.0631034e-09 -5.5386254e-09 -4.1739162e-09 -2.4767687e-09 -380.06166 0 Loop time of 0.548998 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.061636227 -380.061664606 -380.061664606 Force two-norm initial, final = 0.0690936 7.47801e-12 Force max component initial, final = 0.0581433 4.83826e-12 Final line search alpha, max atom move = 1 4.83826e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47667 | 0.47667 | 0.47667 | 0.0 | 86.82 Neigh | 0.0088685 | 0.0088685 | 0.0088685 | 0.0 | 1.62 Comm | 0.015444 | 0.015444 | 0.015444 | 0.0 | 2.81 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.04739 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298211 -380.08053 -380.08053 -34.216223 175.91246 -83.749515 -194.81161 -380.08053 0 298300 -380.08073 -380.08073 0.78538179 2.4090777 -1.782456 1.7295237 -380.08073 0 298400 -380.08073 -380.08073 3.5487803 3.9526071 4.5091768 2.1845569 -380.08073 0 298500 -380.08074 -380.08074 0.43331238 -0.94725651 0.8352163 1.4119773 -380.08074 0 298600 -380.08074 -380.08074 -0.024637604 0.15736796 -0.097348375 -0.1339324 -380.08074 0 298700 -380.08074 -380.08074 0.010706321 0.019681377 -0.0033548408 0.015792426 -380.08074 0 298800 -380.08074 -380.08074 4.8057446e-05 0.00042346477 -0.00054693073 0.0002676383 -380.08074 0 298900 -380.08074 -380.08074 3.3009344e-07 -1.0364634e-06 -1.0786001e-06 3.1053439e-06 -380.08074 0 298994 -380.08074 -380.08074 6.8177406e-08 -1.7099065e-07 4.3935907e-07 -6.3836203e-08 -380.08074 0 Loop time of 0.731238 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.0805285 -380.080735795 -380.080735795 Force two-norm initial, final = 0.244768 4.21788e-10 Force max component initial, final = 0.170178 3.838e-10 Final line search alpha, max atom move = 1 3.838e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6405 | 0.6405 | 0.6405 | 0.0 | 87.59 Neigh | 0.0081336 | 0.0081336 | 0.0081336 | 0.0 | 1.11 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 2.72 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.09 Other | | 0.06193 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298994 -380.1204 -380.1204 -77.884704 225.39684 -124.26766 -334.78329 -380.1204 0 299000 -380.12081 -380.12081 -44.455291 5.8982788 -150.16781 10.903655 -380.12081 0 299100 -380.12102 -380.12102 1.0597928 2.1454449 1.418595 -0.38466167 -380.12102 0 299200 -380.12102 -380.12102 0.92375309 -2.5340778 1.5705616 3.7347755 -380.12102 0 299300 -380.12102 -380.12102 0.024836013 0.084786782 0.030399862 -0.040678605 -380.12102 0 299400 -380.12102 -380.12102 0.00086950006 -0.0083319643 0.011985047 -0.0010445825 -380.12102 0 299500 -380.12102 -380.12102 0.00015189093 -1.0539315e-05 0.00032634412 0.00013986798 -380.12102 0 299600 -380.12102 -380.12102 5.5432393e-08 3.8418547e-08 5.7146295e-08 7.0732339e-08 -380.12102 0 299700 -380.12102 -380.12102 -1.011809e-08 -1.4130551e-08 -6.1567805e-09 -1.0066938e-08 -380.12102 0 299704 -380.12102 -380.12102 -2.6682448e-09 -5.8422464e-09 -6.9535443e-10 -1.4671337e-09 -380.12102 0 Loop time of 0.69161 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.120403755 -380.121017945 -380.121017945 Force two-norm initial, final = 0.376736 5.55402e-12 Force max component initial, final = 0.292437 5.10209e-12 Final line search alpha, max atom move = 1 5.10209e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59073 | 0.59073 | 0.59073 | 0.0 | 85.41 Neigh | 0.022962 | 0.022962 | 0.022962 | 0.0 | 3.32 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.83 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.09 Other | | 0.05756 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 299704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299704 -380.17909 -380.17909 -158.65487 146.68559 -154.26392 -468.38627 -380.17909 0 299800 -380.18026 -380.18026 8.8614415 13.526059 -15.581397 28.639662 -380.18026 0 299900 -380.18026 -380.18026 -1.7695617 -1.374377 -1.0965324 -2.8377756 -380.18026 0 300000 -380.18026 -380.18026 -0.34412686 -1.2441018 -0.14606056 0.35778182 -380.18026 0 300100 -380.18026 -380.18026 0.44608836 0.91173957 0.0425379 0.3839876 -380.18026 0 300200 -380.18026 -380.18026 3.3796474e-05 0.00038435828 0.00087727827 -0.0011602471 -380.18026 0 300300 -380.18026 -380.18026 1.6464279e-05 1.816613e-05 1.698537e-05 1.4241336e-05 -380.18026 0 300400 -380.18026 -380.18026 -5.2477188e-08 -1.6685079e-08 -8.9524552e-08 -5.1221932e-08 -380.18026 0 300422 -380.18026 -380.18026 -7.0744052e-09 -1.8609642e-08 -8.2611491e-09 5.6475753e-09 -380.18026 0 Loop time of 0.674767 on 1 procs for 718 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.179089759 -380.180263077 -380.180263077 Force two-norm initial, final = 0.461894 3.91385e-11 Force max component initial, final = 0.409101 1.62496e-11 Final line search alpha, max atom move = 1 1.62496e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57615 | 0.57615 | 0.57615 | 0.0 | 85.38 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 3.58 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 2.82 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.10 Other | | 0.0546 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 51 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 : 300422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300422 -380.25188 -380.25188 -142.54112 221.15417 -168.58396 -480.19359 -380.25188 0 300500 -380.25303 -380.25303 21.114907 25.334964 22.74169 15.268068 -380.25303 0 300600 -380.25306 -380.25306 1.7145042 2.5012255 1.2932325 1.3490547 -380.25306 0 300700 -380.25306 -380.25306 0.068311246 0.10214462 -0.081854199 0.18464331 -380.25306 0 300800 -380.25306 -380.25306 0.083623892 0.084831065 0.073142198 0.092898413 -380.25306 0 300900 -380.25306 -380.25306 -2.732048e-06 -0.00012951475 9.746607e-05 2.385254e-05 -380.25306 0 301000 -380.25306 -380.25306 1.1241119e-05 1.1274365e-05 3.2017659e-06 1.9247227e-05 -380.25306 0 301100 -380.25306 -380.25306 -1.7293734e-08 -9.0697117e-08 2.9756515e-08 9.0593989e-09 -380.25306 0 301117 -380.25306 -380.25306 3.03692e-08 3.8421571e-08 1.4966687e-08 3.7719343e-08 -380.25306 0 Loop time of 0.658322 on 1 procs for 695 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 = -380.25188426 -380.253058992 -380.253058992 Force two-norm initial, final = 0.496361 5.33681e-11 Force max component initial, final = 0.419341 3.35415e-11 Final line search alpha, max atom move = 1 3.35415e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54957 | 0.54957 | 0.54957 | 0.0 | 83.48 Neigh | 0.037339 | 0.037339 | 0.037339 | 0.0 | 5.67 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 2.90 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.05159 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301117 -380.32821 -380.32821 -65.699025 347.64405 -187.25731 -357.48381 -380.32821 0 301200 -380.32883 -380.32883 4.2348779 1.4695137 -3.0739186 14.309039 -380.32883 0 301300 -380.32884 -380.32884 -3.3922511 -7.8271547 -2.1862991 -0.16329948 -380.32884 0 301400 -380.32884 -380.32884 0.89723481 1.5895892 -0.19481865 1.2969338 -380.32884 0 301500 -380.32884 -380.32884 0.020843169 -0.06248002 -0.02162152 0.14663105 -380.32884 0 301600 -380.32884 -380.32884 -0.00069719806 0.012566588 -0.014375151 -0.00028303051 -380.32884 0 301700 -380.32884 -380.32884 0.001029046 0.00034481444 0.0013971913 0.0013451322 -380.32884 0 301800 -380.32884 -380.32884 -2.9837341e-06 1.2034761e-05 -1.3904563e-05 -7.0814012e-06 -380.32884 0 301900 -380.32884 -380.32884 4.2017526e-08 1.9134992e-08 9.9860991e-08 7.0565962e-09 -380.32884 0 301953 -380.32884 -380.32884 -1.3069799e-09 1.7879369e-09 -4.1030746e-09 -1.605802e-09 -380.32884 0 Loop time of 0.988609 on 1 procs for 836 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 = -380.328211549 -380.328844352 -380.328844352 Force two-norm initial, final = 0.471491 6.39984e-12 Force max component initial, final = 0.312134 3.58278e-12 Final line search alpha, max atom move = 1 3.58278e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83203 | 0.83203 | 0.83203 | 0.0 | 84.16 Neigh | 0.029577 | 0.029577 | 0.029577 | 0.0 | 2.99 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 2.38 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.08 Other | | 0.1025 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 61 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 : 301953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301953 -380.39666 -380.39666 19.272954 433.44123 -212.94659 -162.67578 -380.39666 0 302000 -380.39684 -380.39684 -1.3448636 -1.7587861 -3.5726976 1.2968928 -380.39684 0 302100 -380.39685 -380.39685 -1.0350407 -1.5213583 -0.95925964 -0.62450425 -380.39685 0 302200 -380.39685 -380.39685 -0.0034788144 -0.02905855 -0.0039984013 0.022620508 -380.39685 0 302300 -380.39685 -380.39685 0.0005283538 1.3200711e-05 0.00035706205 0.0012147986 -380.39685 0 302400 -380.39685 -380.39685 1.2605919e-08 -4.7087475e-09 1.5114998e-10 4.2375354e-08 -380.39685 0 302441 -380.39685 -380.39685 -1.5606323e-08 1.8533975e-08 -1.5947546e-08 -4.9405397e-08 -380.39685 0 Loop time of 0.462406 on 1 procs for 488 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 = -380.396663674 -380.396846963 -380.396846963 Force two-norm initial, final = 0.446028 6.12968e-11 Force max component initial, final = 0.378428 4.31396e-11 Final line search alpha, max atom move = 1 4.31396e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39856 | 0.39856 | 0.39856 | 0.0 | 86.19 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 2.85 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 2.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.03732 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302441 -380.44862 -380.44862 104.44141 531.19251 -225.05142 7.1831422 -380.44862 0 302500 -380.44874 -380.44874 -7.2079062 -8.1036743 -4.4490585 -9.0709859 -380.44874 0 302600 -380.44874 -380.44874 -0.11441344 -0.10150661 -0.20381324 -0.037920487 -380.44874 0 302700 -380.44874 -380.44874 0.0039364679 0.007323094 0.0091093391 -0.0046230294 -380.44874 0 302800 -380.44874 -380.44874 -7.426717e-05 -0.00070655764 0.00023465177 0.00024910436 -380.44874 0 302900 -380.44874 -380.44874 -4.6811427e-08 -6.4853893e-08 -3.5905131e-08 -3.9675255e-08 -380.44874 0 303000 -380.44874 -380.44874 -6.7946314e-09 4.82013e-09 -1.3021102e-08 -1.2182922e-08 -380.44874 0 303031 -380.44874 -380.44874 1.5414092e-08 1.8186696e-08 1.3507927e-08 1.4547654e-08 -380.44874 0 Loop time of 0.55356 on 1 procs for 590 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 = -380.448618083 -380.448740495 -380.448740495 Force two-norm initial, final = 0.503984 2.35847e-11 Force max component initial, final = 0.463774 1.58741e-11 Final line search alpha, max atom move = 1 1.58741e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48439 | 0.48439 | 0.48439 | 0.0 | 87.50 Neigh | 0.0062354 | 0.0062354 | 0.0062354 | 0.0 | 1.13 Comm | 0.016003 | 0.016003 | 0.016003 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.09 Other | | 0.04626 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 303031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303031 -380.47952 -380.47952 145.73537 559.14292 -246.19758 124.26076 -380.47952 0 303100 -380.47971 -380.47971 0.2536403 2.3637713 -9.5095735 7.906723 -380.47971 0 303200 -380.47972 -380.47972 -2.469903 -1.3408441 -3.9031286 -2.1657361 -380.47972 0 303300 -380.47972 -380.47972 -0.51760839 -0.25333707 -0.82343897 -0.47604914 -380.47972 0 303400 -380.47972 -380.47972 -0.017246587 -0.024473425 -0.01714319 -0.010123146 -380.47972 0 303500 -380.47972 -380.47972 -0.00054193122 -0.001044318 -0.00089192998 0.0003104543 -380.47972 0 303561 -380.47972 -380.47972 1.1556758e-05 5.5717067e-05 -3.9964023e-05 1.8917229e-05 -380.47972 0 Loop time of 0.514625 on 1 procs for 530 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 = -380.479516081 -380.47971669 -380.47971669 Force two-norm initial, final = 0.545354 6.25189e-08 Force max component initial, final = 0.488212 4.86373e-08 Final line search alpha, max atom move = 1 4.86373e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44269 | 0.44269 | 0.44269 | 0.0 | 86.02 Neigh | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.85 Comm | 0.014358 | 0.014358 | 0.014358 | 0.0 | 2.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04233 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303561 -380.48722 -380.48722 119.54824 471.93842 -296.65427 183.36059 -380.48722 0 303600 -380.48745 -380.48745 -12.974283 -42.974036 -12.195513 16.2467 -380.48745 0 303700 -380.48746 -380.48746 -3.5627461 -4.7054784 -2.5681716 -3.4145885 -380.48746 0 303800 -380.48746 -380.48746 1.2959901 1.0097796 0.81821554 2.0599752 -380.48746 0 303900 -380.48746 -380.48746 -0.61079762 -0.20618336 -0.48179402 -1.1444155 -380.48746 0 304000 -380.48746 -380.48746 -0.00074725818 -0.00083166567 -0.0017731109 0.00036300198 -380.48746 0 304100 -380.48746 -380.48746 -7.5328249e-06 -5.8787108e-06 -2.2892226e-06 -1.4430541e-05 -380.48746 0 304200 -380.48746 -380.48746 1.1695355e-07 -5.4328753e-07 3.5145377e-07 5.4269441e-07 -380.48746 0 304300 -380.48746 -380.48746 -3.6812724e-09 2.2441747e-09 -8.4513627e-09 -4.8366293e-09 -380.48746 0 304397 -380.48746 -380.48746 5.5764533e-10 2.8518581e-09 4.2118584e-11 -1.2210407e-09 -380.48746 0 Loop time of 0.808471 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.48722251 -380.487463683 -380.487463683 Force two-norm initial, final = 0.513771 3.80876e-12 Force max component initial, final = 0.412114 2.48985e-12 Final line search alpha, max atom move = 1 2.48985e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70794 | 0.70794 | 0.70794 | 0.0 | 87.56 Neigh | 0.010756 | 0.010756 | 0.010756 | 0.0 | 1.33 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 2.68 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.06717 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304397 -380.47091 -380.47091 74.810024 331.51806 -325.59887 218.51088 -380.47091 0 304400 -380.47099 -380.47099 8.8888532 -5.5826157 -11.405651 43.654826 -380.47099 0 304500 -380.47117 -380.47117 1.6719628 1.0666466 2.7962163 1.1530254 -380.47117 0 304600 -380.47117 -380.47117 -0.53306284 -1.1164541 -0.083333016 -0.39940143 -380.47117 0 304700 -380.47117 -380.47117 0.055546506 0.06271208 0.11475989 -0.010832455 -380.47117 0 304800 -380.47117 -380.47117 -0.00011288706 0.00069751658 -0.00052408213 -0.00051209564 -380.47117 0 304900 -380.47117 -380.47117 -1.1757226e-08 3.5501533e-08 -4.3995057e-08 -2.6778154e-08 -380.47117 0 304982 -380.47117 -380.47117 1.1066449e-09 -1.2605387e-08 1.9893159e-09 1.3936006e-08 -380.47117 0 Loop time of 0.551865 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.470908173 -380.47117227 -380.47117227 Force two-norm initial, final = 0.450175 1.90783e-11 Force max component initial, final = 0.289522 1.217e-11 Final line search alpha, max atom move = 1 1.217e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48046 | 0.48046 | 0.48046 | 0.0 | 87.06 Neigh | 0.0097318 | 0.0097318 | 0.0097318 | 0.0 | 1.76 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 2.72 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.09 Other | | 0.04601 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304982 -380.43155 -380.43155 50.773875 189.41615 -297.22713 260.13261 -380.43155 0 305000 -380.43182 -380.43182 53.96546 -13.405071 100.67161 74.629842 -380.43182 0 305100 -380.43186 -380.43186 -6.2867865 -6.371444 0.60641919 -13.095335 -380.43186 0 305200 -380.43186 -380.43186 0.35567218 0.1277546 0.38023058 0.55903135 -380.43186 0 305300 -380.43186 -380.43186 -0.00024417584 0.00088890413 0.00055162822 -0.0021730599 -380.43186 0 305400 -380.43186 -380.43186 -7.08854e-08 -3.7160624e-06 1.2124197e-06 2.2909865e-06 -380.43186 0 305500 -380.43186 -380.43186 -1.4787163e-08 -4.3625812e-09 7.0471446e-08 -1.1047035e-07 -380.43186 0 305559 -380.43186 -380.43186 2.9290595e-09 4.8140572e-10 2.5597032e-09 5.7460696e-09 -380.43186 0 Loop time of 0.557069 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.43154522 -380.43185971 -380.43185971 Force two-norm initial, final = 0.385376 5.95432e-12 Force max component initial, final = 0.259594 5.01805e-12 Final line search alpha, max atom move = 1 5.01805e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47435 | 0.47435 | 0.47435 | 0.0 | 85.15 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 3.84 Comm | 0.015638 | 0.015638 | 0.015638 | 0.0 | 2.81 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.04507 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 45 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 : 305559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305559 -380.37116 -380.37116 39.821995 58.262657 -237.61522 298.81854 -380.37116 0 305600 -380.37149 -380.37149 -46.317771 -22.354709 -41.326701 -75.271903 -380.37149 0 305700 -380.37153 -380.37153 11.175099 8.6241551 10.600635 14.300507 -380.37153 0 305800 -380.37153 -380.37153 -2.248318 -2.9291352 -4.0556144 0.23979557 -380.37153 0 305900 -380.37153 -380.37153 -0.16738043 0.13889256 0.41207521 -1.0531091 -380.37153 0 306000 -380.37153 -380.37153 0.047808698 0.027324289 0.044241639 0.071860167 -380.37153 0 306010 -380.37153 -380.37153 0.0065144868 0.015922683 0.01039371 -0.0067729329 -380.37153 0 Loop time of 0.510761 on 1 procs for 451 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 = -380.371160952 -380.371529043 -380.371529043 Force two-norm initial, final = 0.341578 2.74208e-05 Force max component initial, final = 0.261001 1.39079e-05 Final line search alpha, max atom move = 1 1.39079e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37753 | 0.37753 | 0.37753 | 0.0 | 73.92 Neigh | 0.079593 | 0.079593 | 0.079593 | 0.0 | 15.58 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 3.31 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.08 Other | | 0.03622 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 183 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 : 306010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306010 -380.29201 -380.29201 22.928744 -77.193182 -170.69474 316.67415 -380.29201 0 306100 -380.2924 -380.2924 7.3265592 11.551827 4.9952654 5.4325849 -380.2924 0 306200 -380.29241 -380.29241 0.47285134 0.24112389 -0.93305035 2.1104805 -380.29241 0 306300 -380.29241 -380.29241 -0.050131928 0.55055222 0.84225719 -1.5432052 -380.29241 0 306400 -380.29241 -380.29241 0.05377809 0.06708756 0.054218131 0.04002858 -380.29241 0 306500 -380.29241 -380.29241 -0.0003667091 -0.00033176307 -8.5496561e-05 -0.00068286766 -380.29241 0 306600 -380.29241 -380.29241 1.2215041e-07 6.7209671e-07 -3.4784466e-07 4.2199183e-08 -380.29241 0 306700 -380.29241 -380.29241 1.2050575e-07 4.4241869e-08 1.4384161e-07 1.7343376e-07 -380.29241 0 306768 -380.29241 -380.29241 2.0040952e-08 7.6607792e-09 1.8345414e-08 3.4116663e-08 -380.29241 0 Loop time of 0.723033 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.292009541 -380.292407624 -380.292407624 Force two-norm initial, final = 0.326928 3.47223e-11 Force max component initial, final = 0.276613 2.97963e-11 Final line search alpha, max atom move = 1 2.97963e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62768 | 0.62768 | 0.62768 | 0.0 | 86.81 Neigh | 0.016359 | 0.016359 | 0.016359 | 0.0 | 2.26 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 2.72 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.05854 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 306768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306768 -380.196 -380.196 9.9462419 -197.50586 -110.46897 337.81355 -380.196 0 306800 -380.19646 -380.19646 -2.6743073 4.5611958 11.078099 -23.662217 -380.19646 0 306900 -380.19649 -380.19649 -1.1859843 -1.2688778 -2.5379892 0.24891404 -380.19649 0 307000 -380.1965 -380.1965 0.11674137 1.8833642 0.7109356 -2.2440757 -380.1965 0 307100 -380.1965 -380.1965 -0.27292136 -1.0853095 -0.46946644 0.73601186 -380.1965 0 307200 -380.1965 -380.1965 -8.2270221e-05 -0.017120314 0.011466645 0.0054068589 -380.1965 0 307300 -380.1965 -380.1965 -6.710573e-05 -7.238852e-05 1.1708592e-06 -0.00013009953 -380.1965 0 307400 -380.1965 -380.1965 1.9499724e-06 2.0372357e-06 3.9232387e-06 -1.1055702e-07 -380.1965 0 307500 -380.1965 -380.1965 -1.680448e-07 -1.579181e-07 -1.7353045e-07 -1.7268586e-07 -380.1965 0 307600 -380.1965 -380.1965 1.629552e-09 -4.6658981e-09 7.453047e-09 2.101507e-09 -380.1965 0 307700 -380.1965 -380.1965 -2.4902148e-10 -7.5800136e-10 4.0529135e-09 -4.0419766e-09 -380.1965 0 307751 -380.1965 -380.1965 -5.2643749e-09 -6.3739255e-09 6.3378918e-09 -1.5757091e-08 -380.1965 0 Loop time of 0.943594 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.195999139 -380.196496312 -380.196496312 Force two-norm initial, final = 0.362296 1.69281e-11 Force max component initial, final = 0.29509 1.3762e-11 Final line search alpha, max atom move = 1 1.3762e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81434 | 0.81434 | 0.81434 | 0.0 | 86.30 Neigh | 0.025914 | 0.025914 | 0.025914 | 0.0 | 2.75 Comm | 0.025727 | 0.025727 | 0.025727 | 0.0 | 2.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.07653 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307751 -380.08506 -380.08506 1.8603606 -312.37281 -68.77422 386.72811 -380.08506 0 307800 -380.08585 -380.08585 7.0215164 6.7011081 7.5399125 6.8235285 -380.08585 0 307900 -380.08587 -380.08587 0.6426529 1.034938 2.0312214 -1.1382007 -380.08587 0 308000 -380.08587 -380.08587 -0.025979056 -0.031561722 -0.041041602 -0.0053338433 -380.08587 0 308100 -380.08587 -380.08587 0.00069336618 0.0026857399 0.0015609104 -0.0021665517 -380.08587 0 308200 -380.08587 -380.08587 1.5957414e-09 -4.4241035e-08 -1.0360964e-07 1.526379e-07 -380.08587 0 308300 -380.08587 -380.08587 -2.0902006e-08 -3.0576351e-08 -1.4527046e-08 -1.760262e-08 -380.08587 0 308318 -380.08587 -380.08587 -6.9722848e-10 -7.4451724e-10 -4.3965908e-10 -9.0750912e-10 -380.08587 0 Loop time of 0.547525 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.085064708 -380.085865205 -380.085865205 Force two-norm initial, final = 0.448491 2.70077e-12 Force max component initial, final = 0.337828 7.92605e-13 Final line search alpha, max atom move = 1 7.92605e-13 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46856 | 0.46856 | 0.46856 | 0.0 | 85.58 Neigh | 0.019149 | 0.019149 | 0.019149 | 0.0 | 3.50 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 2.75 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04411 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308318 -379.96194 -379.96194 -10.984973 -434.22264 -47.244376 448.5121 -379.96194 0 308400 -379.96326 -379.96326 -24.466137 -16.879167 -32.796513 -23.722729 -379.96326 0 308500 -379.96326 -379.96326 1.5675586 1.5093371 0.27802525 2.9153135 -379.96326 0 308600 -379.96326 -379.96326 0.32296216 -0.83112841 0.064451396 1.7355635 -379.96326 0 308700 -379.96326 -379.96326 -0.028937825 0.069231213 -0.075339582 -0.080705106 -379.96326 0 308800 -379.96326 -379.96326 0.00093797647 -9.1913132e-05 0.0015154751 0.0013903674 -379.96326 0 308900 -379.96326 -379.96326 -0.00018707315 -0.00017572039 -0.00010751056 -0.00027798852 -379.96326 0 308901 -379.96326 -379.96326 0.00012655084 0.00012592863 0.00049963162 -0.00024590773 -379.96326 0 Loop time of 0.551275 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.961935001 -379.963262539 -379.963262539 Force two-norm initial, final = 0.560685 5.03431e-07 Force max component initial, final = 0.39181 4.36448e-07 Final line search alpha, max atom move = 1 4.36448e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46841 | 0.46841 | 0.46841 | 0.0 | 84.97 Neigh | 0.022837 | 0.022837 | 0.022837 | 0.0 | 4.14 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 2.83 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.0438 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 308901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308901 -379.83168 -379.83168 21.237379 -437.99024 -1.1107793 502.81316 -379.83168 0 309000 -379.83361 -379.83361 -19.085165 -8.9021014 -18.643927 -29.709467 -379.83361 0 309100 -379.83361 -379.83361 -0.1187035 -0.092264905 -0.20886936 -0.054976246 -379.83361 0 309200 -379.83361 -379.83361 -0.11201119 -0.15172674 -0.057086102 -0.12722072 -379.83361 0 309300 -379.83361 -379.83361 -0.0049038548 -0.023923869 0.0150162 -0.0058038956 -379.83361 0 309400 -379.83361 -379.83361 -4.1460955e-06 4.1533354e-06 -5.8444667e-06 -1.0747155e-05 -379.83361 0 309500 -379.83361 -379.83361 1.0685068e-07 2.3009675e-07 5.4592192e-08 3.5863098e-08 -379.83361 0 309537 -379.83361 -379.83361 1.8904725e-08 1.9318419e-08 1.8296546e-08 1.9099209e-08 -379.83361 0 Loop time of 0.592672 on 1 procs for 636 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 = -379.831683602 -379.833610312 -379.833610312 Force two-norm initial, final = 0.601363 2.9672e-11 Force max component initial, final = 0.439261 1.68833e-11 Final line search alpha, max atom move = 1 1.68833e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50954 | 0.50954 | 0.50954 | 0.0 | 85.97 Neigh | 0.018386 | 0.018386 | 0.018386 | 0.0 | 3.10 Comm | 0.01642 | 0.01642 | 0.01642 | 0.0 | 2.77 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.04765 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 42 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 : 309537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309537 -379.70271 -379.70271 94.05892 -329.5219 65.257783 546.44088 -379.70271 0 309600 -379.70513 -379.70513 35.049692 54.898535 5.9066734 44.343868 -379.70513 0 309700 -379.70518 -379.70518 0.29935521 2.0158798 0.49600367 -1.6138179 -379.70518 0 309800 -379.70518 -379.70518 -0.31338847 -1.2121513 -1.7083703 1.9803562 -379.70518 0 309900 -379.70518 -379.70518 2.5184733 4.0081832 1.7457027 1.8015341 -379.70518 0 310000 -379.70518 -379.70518 0.0038987145 0.0037390827 0.0040650394 0.0038920213 -379.70518 0 310100 -379.70518 -379.70518 0.00034893971 2.9368699e-05 -0.00091147129 0.0019289217 -379.70518 0 310200 -379.70518 -379.70518 -1.9824319e-06 -3.7575545e-06 -2.8072271e-06 6.1748602e-07 -379.70518 0 310300 -379.70518 -379.70518 -2.5481849e-08 5.6450224e-08 -1.6716576e-07 3.4269992e-08 -379.70518 0 310400 -379.70518 -379.70518 -9.2508317e-09 -1.5667298e-08 -9.2227211e-10 -1.1162925e-08 -379.70518 0 310500 -379.70518 -379.70518 3.6590413e-09 -1.3162022e-10 8.721228e-09 2.3875162e-09 -379.70518 0 310530 -379.70518 -379.70518 3.3610973e-09 1.1903053e-09 5.5285744e-09 3.364412e-09 -379.70518 0 Loop time of 1.05102 on 1 procs for 993 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 = -379.702713713 -379.705183974 -379.705183974 Force two-norm initial, final = 0.58463 6.25425e-12 Force max component initial, final = 0.477414 4.83045e-12 Final line search alpha, max atom move = 1 4.83045e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9024 | 0.9024 | 0.9024 | 0.0 | 85.86 Neigh | 0.03497 | 0.03497 | 0.03497 | 0.0 | 3.33 Comm | 0.028498 | 0.028498 | 0.028498 | 0.0 | 2.71 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.09 Other | | 0.08402 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 310530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310530 -379.58482 -379.58482 173.53775 -183.22511 127.74911 576.08924 -379.58482 0 310600 -379.58755 -379.58755 -20.904928 1.3393669 -47.631881 -16.422269 -379.58755 0 310700 -379.58762 -379.58762 -0.78404829 0.86772 0.067043509 -3.2869084 -379.58762 0 310800 -379.58763 -379.58763 1.0462094 1.2716772 -0.34732655 2.2142774 -379.58763 0 310900 -379.58763 -379.58763 0.11436249 0.11014448 -0.10494957 0.33789256 -379.58763 0 310996 -379.58763 -379.58763 -0.0027946027 0.0022230359 -0.0022207248 -0.0083861192 -379.58763 0 Loop time of 0.550777 on 1 procs for 466 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 = -379.584815947 -379.58762571 -379.58762571 Force two-norm initial, final = 0.566301 1.04425e-05 Force max component initial, final = 0.503403 7.32774e-06 Final line search alpha, max atom move = 1 7.32774e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45009 | 0.45009 | 0.45009 | 0.0 | 81.72 Neigh | 0.037334 | 0.037334 | 0.037334 | 0.0 | 6.78 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 2.99 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.04626 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310996 -379.48641 -379.48641 217.23495 -94.625036 169.96441 576.36546 -379.48641 0 311000 -379.48681 -379.48681 -361.46062 -495.45733 -841.41217 252.48762 -379.48681 0 311100 -379.48912 -379.48912 -0.98812592 -0.90548592 0.41846039 -2.4773522 -379.48912 0 311200 -379.48912 -379.48912 -2.7481394 -0.80979038 -4.0706922 -3.3639357 -379.48912 0 311300 -379.48912 -379.48912 -0.61066164 0.14618636 -1.3163544 -0.66181688 -379.48912 0 311400 -379.48912 -379.48912 0.63618136 2.0967108 -0.38707043 0.19890371 -379.48912 0 311500 -379.48912 -379.48912 -0.0013936684 -0.001528032 -0.0011100594 -0.0015429137 -379.48912 0 311600 -379.48912 -379.48912 -0.00015515289 -5.4497593e-05 -6.7231713e-05 -0.00034372937 -379.48912 0 311700 -379.48912 -379.48912 -3.7561164e-08 2.369349e-07 -9.5488033e-07 6.0526194e-07 -379.48912 0 311800 -379.48912 -379.48912 -1.8491219e-08 -4.8679205e-08 -3.7270832e-08 3.0476382e-08 -379.48912 0 311900 -379.48912 -379.48912 2.5799866e-08 3.6856677e-08 2.4128778e-08 1.6414143e-08 -379.48912 0 311957 -379.48912 -379.48912 9.6827606e-09 7.1162891e-09 6.4404813e-09 1.5491512e-08 -379.48912 0 Loop time of 1.10373 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.486406549 -379.489118184 -379.489118184 Force two-norm initial, final = 0.554513 1.69471e-11 Force max component initial, final = 0.503781 1.35407e-11 Final line search alpha, max atom move = 1 1.35407e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9416 | 0.9416 | 0.9416 | 0.0 | 85.31 Neigh | 0.032823 | 0.032823 | 0.032823 | 0.0 | 2.97 Comm | 0.031161 | 0.031161 | 0.031161 | 0.0 | 2.82 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.10 Other | | 0.09689 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 311957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311957 -379.41133 -379.41133 164.39658 -192.88367 178.64724 507.42618 -379.41133 0 312000 -379.41313 -379.41313 48.901689 28.489814 7.1827487 111.03251 -379.41313 0 312100 -379.41322 -379.41322 7.3072149 14.126936 -5.3572239 13.151933 -379.41322 0 312200 -379.41323 -379.41323 1.5665635 2.9420043 1.1116403 0.64604611 -379.41323 0 312300 -379.41323 -379.41323 1.5158498 2.6156755 0.2704579 1.661416 -379.41323 0 312400 -379.41323 -379.41323 0.013880107 -0.00420925 0.03360866 0.01224091 -379.41323 0 312500 -379.41323 -379.41323 3.0082846e-06 1.0864628e-05 -1.0550346e-05 8.7105715e-06 -379.41323 0 312600 -379.41323 -379.41323 3.0497498e-08 6.4128295e-08 1.2049176e-08 1.5315024e-08 -379.41323 0 312652 -379.41323 -379.41323 7.5861413e-09 3.0070516e-08 1.1751718e-08 -1.906381e-08 -379.41323 0 Loop time of 1.0507 on 1 procs for 695 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 = -379.411334451 -379.413234709 -379.413234709 Force two-norm initial, final = 0.513949 3.43766e-11 Force max component initial, final = 0.443673 2.63045e-11 Final line search alpha, max atom move = 1 2.63045e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89922 | 0.89922 | 0.89922 | 0.0 | 85.58 Neigh | 0.057179 | 0.057179 | 0.057179 | 0.0 | 5.44 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.34 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.07 Other | | 0.06879 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 312652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312652 -379.3581 -379.3581 73.760608 -320.71022 144.98071 397.01134 -379.3581 0 312700 -379.35904 -379.35904 -36.118427 -92.787448 -16.317518 0.74968558 -379.35904 0 312800 -379.35908 -379.35908 -0.27155005 7.3030471 -1.2433259 -6.8743713 -379.35908 0 312900 -379.35909 -379.35909 0.24450306 3.0768522 -1.2221619 -1.1211811 -379.35909 0 313000 -379.35909 -379.35909 0.059819578 0.11183234 0.10050018 -0.032873793 -379.35909 0 313100 -379.35909 -379.35909 0.00026394645 0.0013365206 -0.00095956995 0.00041488866 -379.35909 0 313200 -379.35909 -379.35909 2.3009033e-08 -1.1724639e-07 2.0542099e-07 -1.91475e-08 -379.35909 0 313300 -379.35909 -379.35909 5.873867e-10 -8.8896251e-10 1.8707894e-09 7.8033323e-10 -379.35909 0 313339 -379.35909 -379.35909 4.1623956e-10 -2.6839449e-09 3.4313825e-09 5.012811e-10 -379.35909 0 Loop time of 0.81415 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.358095224 -379.359089575 -379.359089575 Force two-norm initial, final = 0.469991 4.40344e-12 Force max component initial, final = 0.347233 3.00136e-12 Final line search alpha, max atom move = 1 3.00136e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67981 | 0.67981 | 0.67981 | 0.0 | 83.50 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 4.83 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.07034 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313339 -379.32737 -379.32737 62.389696 -211.09651 87.090963 311.17463 -379.32737 0 313400 -379.32784 -379.32784 -4.0578698 -9.673009 -11.637417 9.1368171 -379.32784 0 313500 -379.32786 -379.32786 -0.4247174 -0.8110983 -1.0606639 0.59760997 -379.32786 0 313600 -379.32786 -379.32786 -0.32739986 0.55169296 -2.0411223 0.50722973 -379.32786 0 313700 -379.32786 -379.32786 0.039431058 0.13442606 0.090592032 -0.10672491 -379.32786 0 313800 -379.32786 -379.32786 0.0003364309 0.00090426328 -0.00058288171 0.00068791112 -379.32786 0 313900 -379.32786 -379.32786 -2.85945e-07 -4.108746e-07 3.7447779e-06 -4.1917383e-06 -379.32786 0 314000 -379.32786 -379.32786 1.2173268e-06 1.4449872e-06 2.5736417e-06 -3.6664843e-07 -379.32786 0 314100 -379.32786 -379.32786 7.7930201e-08 4.5081223e-08 1.0564921e-07 8.3060166e-08 -379.32786 0 314200 -379.32786 -379.32786 -3.8721496e-09 -2.3082907e-09 -3.3127546e-09 -5.9954035e-09 -379.32786 0 314240 -379.32786 -379.32786 -2.3285687e-10 -2.0926381e-10 -2.8970493e-09 2.4077426e-09 -379.32786 0 Loop time of 1.01693 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.327371661 -379.327862779 -379.327862779 Force two-norm initial, final = 0.340575 4.02556e-12 Force max component initial, final = 0.272213 2.53455e-12 Final line search alpha, max atom move = 1 2.53455e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86416 | 0.86416 | 0.86416 | 0.0 | 84.98 Neigh | 0.032427 | 0.032427 | 0.032427 | 0.0 | 3.19 Comm | 0.029215 | 0.029215 | 0.029215 | 0.0 | 2.87 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.10 Other | | 0.08993 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 314240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314240 -379.3217 -379.3217 79.718905 3.5059382 25.781627 209.86915 -379.3217 0 314300 -379.32186 -379.32186 -1.4796379 -1.9244153 -2.048025 -0.46647325 -379.32186 0 314400 -379.32187 -379.32187 0.53225247 1.8725861 -1.2477109 0.97188222 -379.32187 0 314500 -379.32187 -379.32187 0.1282313 0.37364154 0.30088094 -0.28982858 -379.32187 0 314563 -379.32187 -379.32187 -0.012370151 -0.0080985853 0.001369768 -0.030381635 -379.32187 0 Loop time of 0.349835 on 1 procs for 323 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 = -379.321703699 -379.321869678 -379.321869678 Force two-norm initial, final = 0.186399 3.98976e-05 Force max component initial, final = 0.183621 2.65813e-05 Final line search alpha, max atom move = 1 2.65813e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29486 | 0.29486 | 0.29486 | 0.0 | 84.29 Neigh | 0.014249 | 0.014249 | 0.014249 | 0.0 | 4.07 Comm | 0.010141 | 0.010141 | 0.010141 | 0.0 | 2.90 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.10 Other | | 0.03017 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314563 -379.34122 -379.34122 69.310136 197.18181 -43.262987 54.011585 -379.34122 0 314600 -379.34127 -379.34127 1.6413349 -0.083655558 -5.6838936 10.691554 -379.34127 0 314700 -379.34128 -379.34128 -0.27463171 0.23523783 -0.82473732 -0.23439564 -379.34128 0 314800 -379.34128 -379.34128 0.82657378 0.41299502 1.8399712 0.22675518 -379.34128 0 314900 -379.34128 -379.34128 0.66577038 0.29594151 0.99671658 0.70465304 -379.34128 0 315000 -379.34128 -379.34128 0.013442913 0.00081625518 0.013702285 0.0258102 -379.34128 0 315100 -379.34128 -379.34128 -0.00022717317 -0.0024877247 0.0036059211 -0.0017997159 -379.34128 0 315200 -379.34128 -379.34128 -0.0010348132 -0.0017781462 -0.0014296144 0.00010332092 -379.34128 0 315300 -379.34128 -379.34128 -2.1978569e-05 -2.3709559e-05 -2.0958193e-05 -2.1267956e-05 -379.34128 0 315337 -379.34128 -379.34128 1.235824e-06 1.2434447e-06 1.2781633e-06 1.1858638e-06 -379.34128 0 Loop time of 0.846751 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.341219189 -379.341281069 -379.341281069 Force two-norm initial, final = 0.184084 1.88025e-09 Force max component initial, final = 0.172542 1.11857e-09 Final line search alpha, max atom move = 1 1.11857e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73917 | 0.73917 | 0.73917 | 0.0 | 87.30 Neigh | 0.0067816 | 0.0067816 | 0.0067816 | 0.0 | 0.80 Comm | 0.02345 | 0.02345 | 0.02345 | 0.0 | 2.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07632 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315337 -379.38375 -379.38375 -0.13915562 283.729 -116.50248 -167.64399 -379.38375 0 315400 -379.38418 -379.38418 8.7185071 4.4937742 8.4992877 13.162459 -379.38418 0 315500 -379.3842 -379.3842 -6.5217527 2.9624444 -8.9039769 -13.623726 -379.3842 0 315600 -379.3842 -379.3842 -1.9276544 -1.6645989 -2.6361479 -1.4822165 -379.3842 0 315700 -379.3842 -379.3842 0.44663795 0.26769291 0.49324947 0.57897148 -379.3842 0 315781 -379.3842 -379.3842 -0.053770385 -0.056157108 -0.070993198 -0.03416085 -379.3842 0 Loop time of 0.510468 on 1 procs for 444 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 = -379.383750458 -379.384202857 -379.384202857 Force two-norm initial, final = 0.310836 8.64442e-05 Force max component initial, final = 0.248283 6.21251e-05 Final line search alpha, max atom move = 1 6.21251e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42543 | 0.42543 | 0.42543 | 0.0 | 83.34 Neigh | 0.025657 | 0.025657 | 0.025657 | 0.0 | 5.03 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 2.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.04387 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315781 -379.44846 -379.44846 -140.62387 171.41496 -155.37773 -437.90886 -379.44846 0 315800 -379.44978 -379.44978 -232.41819 -140.99963 -221.12093 -335.134 -379.44978 0 315900 -379.45021 -379.45021 -9.5068494 -10.459289 -0.67377153 -17.387488 -379.45021 0 316000 -379.45022 -379.45022 0.065402566 -2.291496 2.5269418 -0.039238085 -379.45022 0 316100 -379.45022 -379.45022 -1.6903283 -1.3573038 -2.7287625 -0.98491848 -379.45022 0 316200 -379.45022 -379.45022 0.18867086 0.025564579 -0.68925709 1.2297051 -379.45022 0 316300 -379.45022 -379.45022 0.00050141854 0.00357952 0.00043975796 -0.0025150223 -379.45022 0 316400 -379.45022 -379.45022 0.00060723773 -4.5326496e-05 0.0020420433 -0.00017500358 -379.45022 0 316500 -379.45022 -379.45022 4.0353577e-07 -5.3720994e-06 1.422002e-05 -7.6373128e-06 -379.45022 0 316600 -379.45022 -379.45022 1.3433769e-07 1.6377075e-07 7.5493505e-08 1.6374882e-07 -379.45022 0 316650 -379.45022 -379.45022 1.569015e-09 1.1963384e-09 -3.583425e-09 7.0941314e-09 -379.45022 0 Loop time of 1.06339 on 1 procs for 869 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 = -379.448464123 -379.450219727 -379.450219727 Force two-norm initial, final = 0.446175 7.32007e-12 Force max component initial, final = 0.383163 6.20746e-12 Final line search alpha, max atom move = 1 6.20746e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87112 | 0.87112 | 0.87112 | 0.0 | 81.92 Neigh | 0.047344 | 0.047344 | 0.047344 | 0.0 | 4.45 Comm | 0.047883 | 0.047883 | 0.047883 | 0.0 | 4.50 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.09 Other | | 0.09595 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 82 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 : 316650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316650 -379.53941 -379.53941 -277.62583 -6.6751041 -152.29744 -673.90496 -379.53941 0 316700 -379.54284 -379.54284 -82.132249 -85.784553 -191.24944 30.637248 -379.54284 0 316800 -379.54301 -379.54301 -0.02633274 0.47734468 0.38864123 -0.94498413 -379.54301 0 316900 -379.54301 -379.54301 -0.11756556 -0.014926314 -0.048967688 -0.28880269 -379.54301 0 317000 -379.54301 -379.54301 -0.0070910967 -0.0053998887 -0.0050623298 -0.010811072 -379.54301 0 317100 -379.54301 -379.54301 -1.0965792e-05 -1.1367608e-05 -1.1610475e-05 -9.9192943e-06 -379.54301 0 317200 -379.54301 -379.54301 -6.9480544e-09 -8.2894304e-09 -6.0443937e-09 -6.5103392e-09 -379.54301 0 317233 -379.54301 -379.54301 9.8967541e-09 9.8504982e-09 1.0027725e-08 9.8120393e-09 -379.54301 0 Loop time of 0.62159 on 1 procs for 583 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 = -379.53940955 -379.543011734 -379.543011734 Force two-norm initial, final = 0.624429 1.51979e-11 Force max component initial, final = 0.589476 8.76768e-12 Final line search alpha, max atom move = 1 8.76768e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49413 | 0.49413 | 0.49413 | 0.0 | 79.49 Neigh | 0.057244 | 0.057244 | 0.057244 | 0.0 | 9.21 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 2.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.05099 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 317233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317233 -379.65812 -379.65812 -272.37593 54.279227 -119.02592 -752.38108 -379.65812 0 317300 -379.66214 -379.66214 37.643803 22.256768 55.279074 35.395566 -379.66214 0 317400 -379.66227 -379.66227 -0.79091775 -3.1858421 1.1747524 -0.3616636 -379.66227 0 317500 -379.66228 -379.66228 -1.9345395 -3.9844305 -2.909222 1.0900342 -379.66228 0 317600 -379.66228 -379.66228 0.10552242 0.33333598 0.17557472 -0.19234343 -379.66228 0 317700 -379.66228 -379.66228 -0.0015813475 -0.0028994336 -0.00012206422 -0.0017225447 -379.66228 0 317800 -379.66228 -379.66228 -1.6738031e-05 -1.7264501e-05 -7.5945367e-06 -2.5355054e-05 -379.66228 0 317900 -379.66228 -379.66228 3.400567e-08 2.9414821e-08 4.3479431e-08 2.9122759e-08 -379.66228 0 317929 -379.66228 -379.66228 -2.4532399e-08 -2.256682e-09 -3.6745712e-08 -3.4594803e-08 -379.66228 0 Loop time of 0.949373 on 1 procs for 696 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 = -379.65812431 -379.66227607 -379.66227607 Force two-norm initial, final = 0.691681 4.55926e-11 Force max component initial, final = 0.657814 3.21152e-11 Final line search alpha, max atom move = 1 3.21152e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79972 | 0.79972 | 0.79972 | 0.0 | 84.24 Neigh | 0.031448 | 0.031448 | 0.031448 | 0.0 | 3.31 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 2.99 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.08 Other | | 0.08891 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 64 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 : 317929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317929 -379.7964 -379.7964 -169.57895 253.85559 -62.597561 -699.99489 -379.7964 0 318000 -379.79973 -379.79973 -5.8492111 -24.562506 6.9112747 0.10359829 -379.79973 0 318100 -379.79984 -379.79984 -1.2052381 -3.4917662 1.4184522 -1.5424005 -379.79984 0 318200 -379.79984 -379.79984 -2.3528259 -3.5529881 -0.85727326 -2.6482164 -379.79984 0 318300 -379.79985 -379.79985 0.24107012 0.30840541 0.68753762 -0.27273267 -379.79985 0 318400 -379.79985 -379.79985 0.069582701 -0.18945829 0.18206882 0.21613757 -379.79985 0 318500 -379.79985 -379.79985 0.33032821 0.25116813 0.282843 0.45697349 -379.79985 0 318600 -379.79985 -379.79985 0.041725238 0.12932747 -0.033952017 0.029800258 -379.79985 0 318700 -379.79985 -379.79985 0.0011347049 0.0007897088 0.0012052505 0.0014091555 -379.79985 0 318800 -379.79985 -379.79985 3.4926599e-07 -1.3280152e-07 7.2034964e-08 1.1085645e-06 -379.79985 0 318874 -379.79985 -379.79985 -3.4733456e-09 -4.3173081e-08 -1.5289251e-07 1.8564556e-07 -379.79985 0 Loop time of 1.1702 on 1 procs for 945 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 = -379.796402341 -379.799845271 -379.799845271 Force two-norm initial, final = 0.676978 2.14494e-10 Force max component initial, final = 0.611753 1.62266e-10 Final line search alpha, max atom move = 1 1.62266e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96083 | 0.96083 | 0.96083 | 0.0 | 82.11 Neigh | 0.066116 | 0.066116 | 0.066116 | 0.0 | 5.65 Comm | 0.043766 | 0.043766 | 0.043766 | 0.0 | 3.74 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.10 Other | | 0.09816 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 318874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318874 -379.94117 -379.94117 -46.41153 441.33874 4.4428998 -585.01623 -379.94117 0 318900 -379.94335 -379.94335 115.2671 27.631498 113.70232 204.46747 -379.94335 0 319000 -379.94356 -379.94356 -8.669542 -5.7321379 -12.753648 -7.5228405 -379.94356 0 319100 -379.94356 -379.94356 0.39830944 1.2482367 0.2742758 -0.32758418 -379.94356 0 319200 -379.94356 -379.94356 -0.10655381 0.41983632 -0.53561073 -0.20388703 -379.94356 0 319300 -379.94356 -379.94356 0.018590759 -0.050003641 0.10949212 -0.0037161998 -379.94356 0 319400 -379.94356 -379.94356 0.0038338617 0.0046819554 0.011161412 -0.0043417824 -379.94356 0 319500 -379.94356 -379.94356 0.003235623 0.0066406696 0.004643788 -0.0015775887 -379.94356 0 319600 -379.94356 -379.94356 0.00010361912 0.00010272301 0.00010312538 0.00010500896 -379.94356 0 319636 -379.94356 -379.94356 4.8914428e-06 7.1614234e-06 -1.4486435e-06 8.9615486e-06 -379.94356 0 Loop time of 0.981673 on 1 procs for 762 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 = -379.941173526 -379.943558067 -379.943558067 Force two-norm initial, final = 0.659621 1.02075e-08 Force max component initial, final = 0.511132 7.83156e-09 Final line search alpha, max atom move = 1 7.83156e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80228 | 0.80228 | 0.80228 | 0.0 | 81.73 Neigh | 0.050166 | 0.050166 | 0.050166 | 0.0 | 5.11 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 2.82 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.09 Other | | 0.1004 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319636 -380.08043 -380.08043 29.846128 503.07424 57.902677 -471.43853 -380.08043 0 319700 -380.0819 -380.0819 0.44571941 20.373566 -8.9330457 -10.103362 -380.0819 0 319800 -380.08193 -380.08193 -0.092868595 0.29956672 0.097891088 -0.6760636 -380.08193 0 319900 -380.08193 -380.08193 -0.38580799 -2.1408399 -0.61029286 1.5937088 -380.08193 0 320000 -380.08193 -380.08193 -0.13726788 -0.087894889 -0.46875746 0.14484872 -380.08193 0 320100 -380.08193 -380.08193 -0.017220888 0.12536904 -0.18411888 0.0070871805 -380.08193 0 320200 -380.08193 -380.08193 -0.0015007471 0.00043096276 -0.0021147013 -0.0028185029 -380.08193 0 320300 -380.08193 -380.08193 -0.00044907217 -0.00035829319 0.00013989052 -0.0011288138 -380.08193 0 320400 -380.08193 -380.08193 5.2429483e-07 4.7271765e-07 6.4361816e-07 4.5654868e-07 -380.08193 0 320500 -380.08193 -380.08193 -4.1682591e-09 -3.1960059e-09 -6.5949034e-09 -2.7138681e-09 -380.08193 0 320547 -380.08193 -380.08193 -3.5934307e-09 -5.4513476e-09 -3.8033484e-09 -1.5255963e-09 -380.08193 0 Loop time of 1.02684 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.080433855 -380.081928113 -380.081928113 Force two-norm initial, final = 0.618241 6.33327e-12 Force max component initial, final = 0.43949 4.76056e-12 Final line search alpha, max atom move = 1 4.76056e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86827 | 0.86827 | 0.86827 | 0.0 | 84.56 Neigh | 0.031965 | 0.031965 | 0.031965 | 0.0 | 3.11 Comm | 0.030529 | 0.030529 | 0.030529 | 0.0 | 2.97 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.10 Other | | 0.09486 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 58 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 : 320547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320547 -380.20671 -380.20671 22.29651 395.19241 83.158282 -411.46117 -380.20671 0 320600 -380.20762 -380.20762 -1.8074653 -2.7764589 -11.014005 8.3680678 -380.20762 0 320700 -380.20764 -380.20764 -0.57572668 -0.54740921 -0.55430816 -0.62546268 -380.20764 0 320800 -380.20764 -380.20764 -0.70516816 -1.490214 0.30771568 -0.93300612 -380.20764 0 320900 -380.20764 -380.20764 0.050383804 -1.01813 -0.14024026 1.3095217 -380.20764 0 321000 -380.20764 -380.20764 0.031524581 0.011227727 0.01228089 0.071065125 -380.20764 0 321062 -380.20764 -380.20764 4.1052287e-05 0.00020690166 -6.6331034e-05 -1.7413762e-05 -380.20764 0 Loop time of 0.601831 on 1 procs for 515 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 = -380.206708561 -380.207635614 -380.207635614 Force two-norm initial, final = 0.513602 6.4044e-07 Force max component initial, final = 0.359449 1.80695e-07 Final line search alpha, max atom move = 1 1.80695e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49539 | 0.49539 | 0.49539 | 0.0 | 82.31 Neigh | 0.031558 | 0.031558 | 0.031558 | 0.0 | 5.24 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 3.10 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.10 Other | | 0.0555 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 321062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321062 -380.31643 -380.31643 -11.506369 258.86631 124.30442 -417.68983 -380.31643 0 321100 -380.31708 -380.31708 -103.06962 -101.38624 -96.323105 -111.49952 -380.31708 0 321200 -380.31714 -380.31714 1.3823812 -0.17192374 3.9446305 0.37443674 -380.31714 0 321300 -380.31714 -380.31714 -0.97469124 -0.72406344 -3.1205526 0.92054229 -380.31714 0 321330 -380.31714 -380.31714 -0.14081185 0.013745851 -0.28798464 -0.14819675 -380.31714 0 Loop time of 0.338212 on 1 procs for 268 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 = -380.316428081 -380.317137692 -380.317137692 Force two-norm initial, final = 0.449816 0.000308726 Force max component initial, final = 0.364886 0.000251563 Final line search alpha, max atom move = 1 0.000251563 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27207 | 0.27207 | 0.27207 | 0.0 | 80.44 Neigh | 0.024186 | 0.024186 | 0.024186 | 0.0 | 7.15 Comm | 0.010728 | 0.010728 | 0.010728 | 0.0 | 3.17 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.10 Other | | 0.03083 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 321330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321330 -380.40768 -380.40768 -41.010558 126.81093 184.24791 -434.09052 -380.40768 0 321400 -380.40833 -380.40833 -22.527896 -12.298269 -37.144737 -18.140681 -380.40833 0 321500 -380.40835 -380.40835 -1.9626602 -1.2290844 1.1412014 -5.8000975 -380.40835 0 321600 -380.40835 -380.40835 -0.88841966 -1.9469887 -1.4538213 0.73555103 -380.40835 0 321700 -380.40835 -380.40835 0.118621 0.079939933 -0.0018758778 0.27779895 -380.40835 0 321800 -380.40835 -380.40835 0.0041837607 0.029986162 0.013259023 -0.030693904 -380.40835 0 321900 -380.40835 -380.40835 3.8636543e-05 3.1049172e-05 2.780289e-05 5.7057566e-05 -380.40835 0 322000 -380.40835 -380.40835 -3.0659315e-06 -5.2883273e-06 -2.2099356e-06 -1.6995315e-06 -380.40835 0 322100 -380.40835 -380.40835 2.6284157e-08 -6.6803789e-08 2.9880894e-08 1.1577537e-07 -380.40835 0 322160 -380.40835 -380.40835 1.7444478e-09 -9.1035376e-10 5.8317678e-09 3.1192921e-10 -380.40835 0 Loop time of 1.06798 on 1 procs for 830 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 = -380.407684217 -380.408350258 -380.408350258 Force two-norm initial, final = 0.432215 6.91222e-12 Force max component initial, final = 0.379201 5.09354e-12 Final line search alpha, max atom move = 1 5.09354e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90857 | 0.90857 | 0.90857 | 0.0 | 85.07 Neigh | 0.022883 | 0.022883 | 0.022883 | 0.0 | 2.14 Comm | 0.028453 | 0.028453 | 0.028453 | 0.0 | 2.66 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.09 Other | | 0.1069 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322160 -380.47872 -380.47872 -50.968386 -6.2217838 250.28211 -396.96549 -380.47872 0 322200 -380.47924 -380.47924 27.337306 55.70807 36.140464 -9.8366157 -380.47924 0 322300 -380.47929 -380.47929 7.3292657 5.3855145 11.20343 5.3988526 -380.47929 0 322400 -380.4793 -380.4793 0.21027488 0.11891478 2.5995347 -2.0876248 -380.4793 0 322500 -380.4793 -380.4793 -0.88452345 -1.1544158 -0.78381676 -0.71533782 -380.4793 0 322600 -380.4793 -380.4793 0.10247811 0.095670863 0.13302637 0.078737097 -380.4793 0 322700 -380.4793 -380.4793 0.0076337708 -0.010629543 0.0065981818 0.026932674 -380.4793 0 322800 -380.4793 -380.4793 -1.1921039e-05 0.00045548554 -0.0010236772 0.00053242852 -380.4793 0 322900 -380.4793 -380.4793 0.00038952475 0.00039100772 0.00040649664 0.00037106987 -380.4793 0 323000 -380.4793 -380.4793 1.0817326e-07 2.6335064e-07 1.281761e-07 -6.7006979e-08 -380.4793 0 323047 -380.4793 -380.4793 1.1537459e-09 5.1534172e-09 -1.8379406e-09 1.4576116e-10 -380.4793 0 Loop time of 1.08786 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.478724227 -380.47929693 -380.47929693 Force two-norm initial, final = 0.414653 5.00055e-12 Force max component initial, final = 0.346751 4.50118e-12 Final line search alpha, max atom move = 1 4.50118e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8648 | 0.8648 | 0.8648 | 0.0 | 79.50 Neigh | 0.085454 | 0.085454 | 0.085454 | 0.0 | 7.86 Comm | 0.035694 | 0.035694 | 0.035694 | 0.0 | 3.28 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.10 Other | | 0.1006 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323047 -380.52754 -380.52754 -44.360864 -129.38442 306.62102 -310.3192 -380.52754 0 323100 -380.52789 -380.52789 5.7892436 26.380756 15.337884 -24.350909 -380.52789 0 323200 -380.52793 -380.52793 1.8714923 1.214556 1.9459227 2.4539983 -380.52793 0 323300 -380.52793 -380.52793 -0.7931719 -0.52985009 -1.1832747 -0.66639093 -380.52793 0 323400 -380.52793 -380.52793 0.32491058 2.0734609 -0.39978976 -0.69893941 -380.52793 0 323500 -380.52793 -380.52793 0.0041989387 0.0096991074 0.004403179 -0.0015054705 -380.52793 0 323600 -380.52793 -380.52793 4.1655671e-06 1.8792218e-05 -6.3797262e-05 5.7501745e-05 -380.52793 0 323700 -380.52793 -380.52793 -1.8708717e-06 -1.7750701e-07 -2.4555933e-06 -2.9795147e-06 -380.52793 0 323800 -380.52793 -380.52793 6.6750467e-07 7.762577e-07 2.939692e-07 9.3228711e-07 -380.52793 0 323827 -380.52793 -380.52793 5.236092e-09 -9.7473106e-10 -3.8007069e-09 2.0483714e-08 -380.52793 0 Loop time of 0.878237 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527537913 -380.527933128 -380.527933128 Force two-norm initial, final = 0.400738 2.63642e-11 Force max component initial, final = 0.271048 1.78941e-11 Final line search alpha, max atom move = 1 1.78941e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71931 | 0.71931 | 0.71931 | 0.0 | 81.90 Neigh | 0.047956 | 0.047956 | 0.047956 | 0.0 | 5.46 Comm | 0.027739 | 0.027739 | 0.027739 | 0.0 | 3.16 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.10 Other | | 0.08218 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323827 -380.55258 -380.55258 -40.834971 -256.44652 330.2663 -196.3247 -380.55258 0 323900 -380.5528 -380.5528 0.70636734 -1.123978 7.0055239 -3.7624438 -380.5528 0 324000 -380.5528 -380.5528 -2.5279746 -4.5551476 -5.2260808 2.1973046 -380.5528 0 324100 -380.55281 -380.55281 -3.3746542 -4.0579984 -4.0149244 -2.05104 -380.55281 0 324200 -380.55281 -380.55281 1.0638883 2.6422755 -1.5268309 2.0762202 -380.55281 0 324300 -380.55281 -380.55281 0.11658664 0.089726528 0.50301337 -0.24297996 -380.55281 0 324400 -380.55281 -380.55281 0.01150341 0.063847405 0.043991916 -0.073329092 -380.55281 0 324500 -380.55281 -380.55281 -0.0080402063 -0.0050607697 -0.012134885 -0.0069249638 -380.55281 0 324600 -380.55281 -380.55281 -9.2956471e-06 -9.2433353e-05 -1.5608568e-05 8.015498e-05 -380.55281 0 324700 -380.55281 -380.55281 3.2030225e-07 2.4470274e-07 3.3367617e-07 3.8252784e-07 -380.55281 0 324761 -380.55281 -380.55281 1.6751509e-09 6.5909026e-09 -1.3499662e-09 -2.1548386e-10 -380.55281 0 Loop time of 1.07758 on 1 procs for 934 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 = -380.552580155 -380.552807456 -380.552807456 Force two-norm initial, final = 0.405268 6.2297e-12 Force max component initial, final = 0.288456 5.75736e-12 Final line search alpha, max atom move = 1 5.75736e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93656 | 0.93656 | 0.93656 | 0.0 | 86.91 Neigh | 0.010714 | 0.010714 | 0.010714 | 0.0 | 0.99 Comm | 0.029825 | 0.029825 | 0.029825 | 0.0 | 2.77 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.10 Other | | 0.0992 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 324761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324761 -380.55339 -380.55339 -57.631461 -376.88188 294.34117 -90.353678 -380.55339 0 324800 -380.55353 -380.55353 3.7713251 2.8666405 3.3375082 5.1098267 -380.55353 0 324900 -380.55353 -380.55353 2.2607519 1.3778259 3.6865914 1.7178386 -380.55353 0 325000 -380.55353 -380.55353 -0.11150572 0.11940191 -1.0744177 0.62049859 -380.55353 0 325100 -380.55353 -380.55353 -0.064237816 0.26986629 -0.13867143 -0.32390831 -380.55353 0 325200 -380.55353 -380.55353 -0.0049155159 -0.41008933 0.13621459 0.25912819 -380.55353 0 325300 -380.55353 -380.55353 0.0016702564 0.0046176807 -0.00013376911 0.0005268577 -380.55353 0 325400 -380.55353 -380.55353 -3.8593623e-05 -3.0778443e-05 -3.6126324e-05 -4.8876104e-05 -380.55353 0 325500 -380.55353 -380.55353 1.9471143e-08 2.2264204e-08 2.1835562e-08 1.4313662e-08 -380.55353 0 325541 -380.55353 -380.55353 1.0395282e-08 1.1276822e-08 4.659762e-09 1.5249262e-08 -380.55353 0 Loop time of 0.96769 on 1 procs for 780 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 = -380.55339076 -380.553534363 -380.553534363 Force two-norm initial, final = 0.426079 1.7858e-11 Force max component initial, final = 0.329157 1.33182e-11 Final line search alpha, max atom move = 1 1.33182e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8254 | 0.8254 | 0.8254 | 0.0 | 85.30 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 1.13 Comm | 0.036193 | 0.036193 | 0.036193 | 0.0 | 3.74 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.09409 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325541 -380.53101 -380.53101 -73.924433 -453.94517 228.73842 3.4334496 -380.53101 0 325600 -380.53113 -380.53113 1.0441977 7.5837146 -2.0282508 -2.4228705 -380.53113 0 325700 -380.53113 -380.53113 0.017289969 -0.00089963239 0.10678978 -0.054020241 -380.53113 0 325800 -380.53113 -380.53113 -0.021103584 0.0027822606 -0.030570186 -0.035522827 -380.53113 0 325900 -380.53113 -380.53113 -4.4930257e-07 0.00017898431 -0.00025606885 7.5736638e-05 -380.53113 0 326000 -380.53113 -380.53113 -3.8675188e-07 -3.9743092e-07 -4.3372678e-07 -3.2909793e-07 -380.53113 0 326037 -380.53113 -380.53113 1.0520731e-07 1.556707e-07 6.315569e-08 9.6795521e-08 -380.53113 0 Loop time of 0.480145 on 1 procs for 496 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.531013978 -380.531130025 -380.531130025 Force two-norm initial, final = 0.44465 1.74491e-10 Force max component initial, final = 0.396444 1.35986e-10 Final line search alpha, max atom move = 1 1.35986e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42105 | 0.42105 | 0.42105 | 0.0 | 87.69 Neigh | 0.0036387 | 0.0036387 | 0.0036387 | 0.0 | 0.76 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 2.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.10 Other | | 0.04169 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 326037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326037 -380.47164 -380.47164 163.40478 144.82338 -111.68832 457.07927 -380.47164 0 326100 -380.4723 -380.4723 0.78499182 5.6950827 -8.324904 4.9847967 -380.4723 0 326200 -380.47231 -380.47231 0.80419705 -0.22633141 3.2161414 -0.5772188 -380.47231 0 326300 -380.47231 -380.47231 -0.18789766 0.014102842 0.40583066 -0.98362648 -380.47231 0 326400 -380.47231 -380.47231 -0.041370959 -1.3200004 0.11361587 1.0822717 -380.47231 0 326500 -380.47231 -380.47231 0.00013528598 -0.00060919657 0.0064343598 -0.0054193052 -380.47231 0 326600 -380.47231 -380.47231 8.3200613e-05 2.0978852e-05 8.9252061e-05 0.00013937093 -380.47231 0 326700 -380.47231 -380.47231 -1.7623788e-07 -1.9107055e-07 -2.2660842e-07 -1.1103466e-07 -380.47231 0 326795 -380.47231 -380.47231 -1.8311916e-10 -3.1634677e-10 1.266986e-09 -1.4999967e-09 -380.47231 0 Loop time of 0.696284 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471639254 -380.47230885 -380.47230885 Force two-norm initial, final = 0.437424 3.35892e-12 Force max component initial, final = 0.39916 1.3098e-12 Final line search alpha, max atom move = 1 1.3098e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5856 | 0.5856 | 0.5856 | 0.0 | 84.10 Neigh | 0.026788 | 0.026788 | 0.026788 | 0.0 | 3.85 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 3.00 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.06212 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 59 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 : 326795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326795 -380.41948 -380.41948 -32.747076 -427.52054 169.83983 159.43949 -380.41948 0 326800 -380.41956 -380.41956 -17.522143 8.2350401 33.776977 -94.578446 -380.41956 0 326900 -380.4196 -380.4196 0.19139833 -0.33067882 0.95754978 -0.052675982 -380.4196 0 327000 -380.4196 -380.4196 -2.2897197 -1.5741171 -2.2104396 -3.0846025 -380.4196 0 327100 -380.4196 -380.4196 -0.96294824 -1.5011677 -0.2126311 -1.1750459 -380.4196 0 327200 -380.4196 -380.4196 -0.26129638 -0.49405093 -0.24454037 -0.045297834 -380.4196 0 327300 -380.4196 -380.4196 0.0014859392 -0.0039533331 0.0019448232 0.0064663275 -380.4196 0 327400 -380.4196 -380.4196 2.3562778e-05 5.9648054e-05 1.9041016e-05 -8.0007361e-06 -380.4196 0 327500 -380.4196 -380.4196 -1.1312169e-08 -2.7472113e-08 1.7965377e-08 -2.4429771e-08 -380.4196 0 327600 -380.4196 -380.4196 1.1896827e-08 1.0956514e-08 -3.9757509e-08 6.4491474e-08 -380.4196 0 327694 -380.4196 -380.4196 -1.0918949e-08 -1.1027485e-08 -6.8423838e-09 -1.4886979e-08 -380.4196 0 Loop time of 0.858117 on 1 procs for 899 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419483076 -380.419602833 -380.419602833 Force two-norm initial, final = 0.425573 1.74516e-11 Force max component initial, final = 0.373389 1.30003e-11 Final line search alpha, max atom move = 1 1.30003e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7405 | 0.7405 | 0.7405 | 0.0 | 86.29 Neigh | 0.01057 | 0.01057 | 0.01057 | 0.0 | 1.23 Comm | 0.025334 | 0.025334 | 0.025334 | 0.0 | 2.95 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.11 Other | | 0.08061 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 327694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327694 -380.34966 -380.34966 17.179279 -397.01247 129.75628 318.79403 -380.34966 0 327700 -380.34988 -380.34988 -75.318684 0.78299501 -79.654094 -147.08495 -380.34988 0 327800 -380.34998 -380.34998 -5.1237314 -3.8511399 -14.297317 2.7772624 -380.34998 0 327900 -380.34998 -380.34998 0.15044788 0.13330448 -0.20977701 0.52781617 -380.34998 0 328000 -380.34998 -380.34998 -0.001396279 0.040813021 -0.082388859 0.037387 -380.34998 0 328100 -380.34998 -380.34998 0.00033303286 0.00034840621 0.00032355986 0.00032713251 -380.34998 0 328181 -380.34998 -380.34998 6.709779e-08 2.6196213e-07 -1.430265e-07 8.2357736e-08 -380.34998 0 Loop time of 0.480085 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.349664645 -380.349982137 -380.349982137 Force two-norm initial, final = 0.461167 3.06581e-10 Force max component initial, final = 0.346734 2.28853e-10 Final line search alpha, max atom move = 1 2.28853e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3919 | 0.3919 | 0.3919 | 0.0 | 81.63 Neigh | 0.030869 | 0.030869 | 0.030869 | 0.0 | 6.43 Comm | 0.014952 | 0.014952 | 0.014952 | 0.0 | 3.11 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.11 Other | | 0.04172 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328181 -380.26907 -380.26907 69.474431 -368.03112 99.485317 476.9691 -380.26907 0 328200 -380.26976 -380.26976 -28.477058 -33.967614 -1.7539119 -49.709648 -380.26976 0 328300 -380.26986 -380.26986 3.7276049 5.4274496 3.9384292 1.8169359 -380.26986 0 328400 -380.26986 -380.26986 -1.119199 -0.81257084 -1.1681679 -1.3768582 -380.26986 0 328500 -380.26986 -380.26986 0.08455726 0.049632174 0.10207977 0.10195984 -380.26986 0 328600 -380.26986 -380.26986 -5.5987116e-08 -1.9167443e-06 1.6466255e-06 1.0215746e-07 -380.26986 0 328700 -380.26986 -380.26986 -7.3528581e-08 -1.0588604e-07 -3.8477532e-08 -7.6222166e-08 -380.26986 0 328800 -380.26986 -380.26986 -3.9018918e-09 -1.4046513e-09 -6.5967844e-09 -3.7042399e-09 -380.26986 0 328809 -380.26986 -380.26986 -1.0789585e-09 -4.333749e-11 -4.6813367e-10 -2.7254042e-09 -380.26986 0 Loop time of 0.614907 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.269069824 -380.269860798 -380.269860798 Force two-norm initial, final = 0.540155 3.85342e-12 Force max component initial, final = 0.416568 2.37981e-12 Final line search alpha, max atom move = 1 2.37981e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51352 | 0.51352 | 0.51352 | 0.0 | 83.51 Neigh | 0.028857 | 0.028857 | 0.028857 | 0.0 | 4.69 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 3.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.05328 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 328809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328809 -380.18678 -380.18678 131.82495 -260.79226 95.959895 560.30722 -380.18678 0 328900 -380.18798 -380.18798 15.990838 5.144829 11.671565 31.15612 -380.18798 0 329000 -380.188 -380.188 -8.1949396 -11.317273 -10.815698 -2.4518482 -380.188 0 329100 -380.188 -380.188 -1.3330763 -2.7831834 -1.4748607 0.25881521 -380.188 0 329200 -380.188 -380.188 -0.0099140329 0.23214051 0.13962956 -0.40151217 -380.188 0 329300 -380.188 -380.188 -0.1026325 0.14031004 -0.069181502 -0.37902604 -380.188 0 329400 -380.188 -380.188 -0.0019782566 0.025509597 -0.011253325 -0.020191042 -380.188 0 329500 -380.188 -380.188 -0.00054042276 0.0018962705 -0.0019900461 -0.0015274926 -380.188 0 329600 -380.188 -380.188 1.4833734e-07 5.9508925e-08 2.7776905e-08 3.5772619e-07 -380.188 0 329700 -380.188 -380.188 -1.3468923e-09 -2.5974589e-10 -2.2975271e-09 -1.483404e-09 -380.188 0 329751 -380.188 -380.188 3.3564855e-09 -6.0705809e-09 8.0022095e-09 8.1378279e-09 -380.188 0 Loop time of 0.939486 on 1 procs for 942 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.186779796 -380.188000017 -380.188000017 Force two-norm initial, final = 0.557825 1.14261e-11 Force max component initial, final = 0.489376 7.10646e-12 Final line search alpha, max atom move = 1 7.10646e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75927 | 0.75927 | 0.75927 | 0.0 | 80.82 Neigh | 0.071169 | 0.071169 | 0.071169 | 0.0 | 7.58 Comm | 0.029365 | 0.029365 | 0.029365 | 0.0 | 3.13 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.09 Other | | 0.07861 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329751 -380.11243 -380.11243 142.13877 -190.42856 97.852173 518.99271 -380.11243 0 329800 -380.11356 -380.11356 -15.274152 38.932562 -9.0149455 -75.740071 -380.11356 0 329900 -380.11358 -380.11358 0.20754367 -0.7001142 -0.94129422 2.2640394 -380.11358 0 330000 -380.11358 -380.11358 -1.4765291 -2.5220625 -0.97181647 -0.93570837 -380.11358 0 330100 -380.11359 -380.11359 -0.082372192 -0.57875351 0.0056521144 0.32598482 -380.11359 0 330152 -380.11359 -380.11359 -0.00065652542 -0.00057840402 -0.00047574698 -0.00091542525 -380.11359 0 Loop time of 0.41516 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 = -380.112434099 -380.113585044 -380.113585044 Force two-norm initial, final = 0.503147 3.351e-06 Force max component initial, final = 0.453336 7.9952e-07 Final line search alpha, max atom move = 1 7.9952e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34491 | 0.34491 | 0.34491 | 0.0 | 83.08 Neigh | 0.022188 | 0.022188 | 0.022188 | 0.0 | 5.34 Comm | 0.012229 | 0.012229 | 0.012229 | 0.0 | 2.95 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.09 Other | | 0.03538 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330152 -380.05112 -380.05112 41.2319 -302.88482 77.598001 348.98252 -380.05112 0 330200 -380.0517 -380.0517 3.494389 4.4189788 3.8341604 2.2300277 -380.0517 0 330300 -380.05171 -380.05171 5.7245096 6.6322569 7.3477886 3.1934835 -380.05171 0 330400 -380.05171 -380.05171 -0.18563064 -0.81120332 -0.782994 1.0373054 -380.05171 0 330500 -380.05171 -380.05171 0.0036773985 0.22189139 -0.81529965 0.60444045 -380.05171 0 330600 -380.05171 -380.05171 0.0017942798 0.0096226804 0.028754977 -0.032994818 -380.05171 0 330607 -380.05171 -380.05171 -0.00015099035 -0.014961117 0.0093632224 0.0051449235 -380.05171 0 Loop time of 0.526594 on 1 procs for 455 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 = -380.051116776 -380.051707944 -380.051707944 Force two-norm initial, final = 0.417173 1.65287e-05 Force max component initial, final = 0.304867 1.30727e-05 Final line search alpha, max atom move = 1 1.30727e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44775 | 0.44775 | 0.44775 | 0.0 | 85.03 Neigh | 0.015302 | 0.015302 | 0.015302 | 0.0 | 2.91 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.97 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.08 Other | | 0.04212 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 330607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330607 -380.00497 -380.00497 -31.979565 -323.47708 43.713622 183.82476 -380.00497 0 330700 -380.00517 -380.00517 1.8250479 -1.9509087 2.0004224 5.4256299 -380.00517 0 330800 -380.00517 -380.00517 -2.0169846 -3.139819 -1.8665569 -1.0445778 -380.00517 0 330900 -380.00517 -380.00517 -0.4115148 -0.2676166 0.16423141 -1.1311592 -380.00517 0 331000 -380.00517 -380.00517 -0.0016676182 -0.014330117 0.010845691 -0.0015184288 -380.00517 0 331100 -380.00517 -380.00517 0.00052473909 -0.0010157765 0.00071661025 0.0018733835 -380.00517 0 331200 -380.00517 -380.00517 -7.4907578e-05 -0.00022109695 6.9141864e-05 -7.276765e-05 -380.00517 0 331300 -380.00517 -380.00517 2.2384333e-06 1.8396563e-06 3.0202869e-06 1.8553568e-06 -380.00517 0 331376 -380.00517 -380.00517 2.4732922e-09 4.9061247e-08 -2.4625819e-08 -1.7015551e-08 -380.00517 0 Loop time of 0.890814 on 1 procs for 769 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 = -380.004974074 -380.005174972 -380.005174972 Force two-norm initial, final = 0.330357 5.11073e-11 Force max component initial, final = 0.282597 4.28681e-11 Final line search alpha, max atom move = 1 4.28681e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77591 | 0.77591 | 0.77591 | 0.0 | 87.10 Neigh | 0.0073225 | 0.0073225 | 0.0073225 | 0.0 | 0.82 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 2.67 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.08279 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331376 -379.97822 -379.97822 -38.121071 -184.59339 5.3758895 64.854288 -379.97822 0 331400 -379.97825 -379.97825 10.19558 12.69633 8.2479227 9.6424863 -379.97825 0 331500 -379.97825 -379.97825 1.0839511 1.9811869 0.83910228 0.43156408 -379.97825 0 331600 -379.97825 -379.97825 0.032904827 -0.1395008 -0.0032189854 0.24143427 -379.97825 0 331700 -379.97825 -379.97825 -0.00077193831 0.0085606407 0.013448994 -0.024325449 -379.97825 0 331800 -379.97825 -379.97825 -8.4621867e-07 -2.54226e-05 -4.7221193e-05 7.0105136e-05 -379.97825 0 331900 -379.97825 -379.97825 8.6845402e-07 1.8676664e-06 2.0638309e-07 5.3131254e-07 -379.97825 0 332000 -379.97825 -379.97825 -2.1457074e-08 -1.5433193e-08 -6.5014367e-08 1.607634e-08 -379.97825 0 332014 -379.97825 -379.97825 2.3510063e-09 4.1394947e-10 -2.0893168e-09 8.7283864e-09 -379.97825 0 Loop time of 0.648515 on 1 procs for 638 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 = -379.978217968 -379.978252502 -379.978252502 Force two-norm initial, final = 0.171858 8.78031e-12 Force max component initial, final = 0.161263 7.62466e-12 Final line search alpha, max atom move = 1 7.62466e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55998 | 0.55998 | 0.55998 | 0.0 | 86.35 Neigh | 0.012326 | 0.012326 | 0.012326 | 0.0 | 1.90 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 2.85 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.05695 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332014 -379.97413 -379.97413 -19.840748 10.515376 -31.675964 -38.361658 -379.97413 0 332100 -379.97415 -379.97415 0.075162938 -1.0393019 0.10919282 1.1555979 -379.97415 0 332200 -379.97415 -379.97415 1.011982 0.024799472 0.90137159 2.1097748 -379.97415 0 332300 -379.97415 -379.97415 -0.012863354 0.13868496 0.032446393 -0.20972142 -379.97415 0 332400 -379.97415 -379.97415 0.02459481 0.012701629 0.035215994 0.025866807 -379.97415 0 332500 -379.97415 -379.97415 -3.6161059e-05 0.0012101013 -0.00096328582 -0.00035529866 -379.97415 0 332600 -379.97415 -379.97415 -4.4481192e-07 -6.9343909e-07 -3.7156854e-07 -2.6942815e-07 -379.97415 0 332700 -379.97415 -379.97415 -3.4702167e-09 2.7045112e-10 -3.5359135e-09 -7.1451876e-09 -379.97415 0 332800 -379.97415 -379.97415 1.2715626e-09 -5.4459039e-09 1.3309127e-08 -4.0485354e-09 -379.97415 0 332826 -379.97415 -379.97415 -3.3699051e-09 -6.113787e-09 -1.8862646e-09 -2.1096638e-09 -379.97415 0 Loop time of 0.787248 on 1 procs for 812 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 = -379.974134429 -379.974152084 -379.974152084 Force two-norm initial, final = 0.0466133 7.48085e-12 Force max component initial, final = 0.0335124 5.3408e-12 Final line search alpha, max atom move = 1 5.3408e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69167 | 0.69167 | 0.69167 | 0.0 | 87.86 Neigh | 0.0045319 | 0.0045319 | 0.0045319 | 0.0 | 0.58 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 2.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.06848 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332826 -379.99318 -379.99318 -12.803538 175.3699 -66.526854 -147.25366 -379.99318 0 332900 -379.99334 -379.99334 -9.141256 -11.405657 -6.0763008 -9.9418105 -379.99334 0 333000 -379.99334 -379.99334 0.47163973 -0.19854807 -1.0820718 2.695539 -379.99334 0 333100 -379.99334 -379.99334 -0.39363465 -1.4447136 -1.027496 1.2913056 -379.99334 0 333200 -379.99334 -379.99334 1.6831431 1.084239 1.0441995 2.9209909 -379.99334 0 333300 -379.99334 -379.99334 0.0028145605 -0.0047571601 0.0043210608 0.0088797809 -379.99334 0 333400 -379.99334 -379.99334 -0.0040451747 -0.0012686926 -0.010430739 -0.00043609291 -379.99334 0 333500 -379.99334 -379.99334 -0.00024886372 9.728558e-06 -0.00037266891 -0.0003836508 -379.99334 0 333532 -379.99334 -379.99334 -0.00068124976 -0.00068077797 -0.0006894264 -0.00067354492 -379.99334 0 Loop time of 0.838308 on 1 procs for 706 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 = -379.99317798 -379.993339441 -379.993339441 Force two-norm initial, final = 0.212169 1.03257e-06 Force max component initial, final = 0.153198 6.02267e-07 Final line search alpha, max atom move = 1 6.02267e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72867 | 0.72867 | 0.72867 | 0.0 | 86.92 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 1.79 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 2.29 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.07464 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 333532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333532 -380.03376 -380.03376 -54.973266 208.6697 -92.951014 -280.63848 -380.03376 0 333600 -380.03429 -380.03429 9.1770061 -2.5708697 16.193726 13.908162 -380.03429 0 333700 -380.0343 -380.0343 -4.2098253 -1.8598456 -4.4230941 -6.3465361 -380.0343 0 333800 -380.0343 -380.0343 0.51635005 0.24615325 2.935364 -1.6324671 -380.0343 0 333900 -380.0343 -380.0343 -0.84722369 -0.37063797 -0.078706066 -2.092327 -380.0343 0 333981 -380.0343 -380.0343 -0.012320034 -0.034760583 0.043660852 -0.04586037 -380.0343 0 Loop time of 0.644852 on 1 procs for 449 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 = -380.033757556 -380.03429847 -380.03429847 Force two-norm initial, final = 0.324241 6.77532e-05 Force max component initial, final = 0.24515 4.00646e-05 Final line search alpha, max atom move = 1 4.00646e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51941 | 0.51941 | 0.51941 | 0.0 | 80.55 Neigh | 0.042296 | 0.042296 | 0.042296 | 0.0 | 6.56 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 3.40 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.07 Other | | 0.06069 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 333981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333981 -380.09453 -380.09453 -130.54562 132.14509 -107.19515 -416.5868 -380.09453 0 334000 -380.09547 -380.09547 -5.9946913 -7.5496933 -6.8142796 -3.6201009 -380.09547 0 334100 -380.09564 -380.09564 -2.5351546 -3.4419189 -2.5084655 -1.6550793 -380.09564 0 334200 -380.09564 -380.09564 -1.9311205 -1.9423725 -2.5716413 -1.2793479 -380.09564 0 334300 -380.09565 -380.09565 -1.0503227 -1.2804978 -1.5200282 -0.35044212 -380.09565 0 334400 -380.09565 -380.09565 0.074880021 -0.026580329 0.13061211 0.12060828 -380.09565 0 334500 -380.09565 -380.09565 0.00060437308 0.0017870868 -0.00011257674 0.00013860914 -380.09565 0 334600 -380.09565 -380.09565 2.0334184e-06 1.5370984e-06 2.9781539e-06 1.585003e-06 -380.09565 0 334700 -380.09565 -380.09565 -1.2741957e-08 -5.9103185e-08 8.3728951e-08 -6.2851639e-08 -380.09565 0 334757 -380.09565 -380.09565 4.6088614e-09 5.9844072e-09 4.6701905e-09 3.1719865e-09 -380.09565 0 Loop time of 0.891839 on 1 procs for 776 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 = -380.094531894 -380.095645523 -380.095645523 Force two-norm initial, final = 0.406325 8.00568e-12 Force max component initial, final = 0.363874 5.22584e-12 Final line search alpha, max atom move = 1 5.22584e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7739 | 0.7739 | 0.7739 | 0.0 | 86.78 Neigh | 0.028963 | 0.028963 | 0.028963 | 0.0 | 3.25 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 2.39 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.06672 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 334757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334757 -380.17132 -380.17132 -100.14477 238.95905 -106.54702 -432.84633 -380.17132 0 334800 -380.1724 -380.1724 28.921019 -7.4596529 104.57609 -10.353381 -380.1724 0 334900 -380.17245 -380.17245 -0.54869267 -0.34475206 0.30924974 -1.6105757 -380.17245 0 335000 -380.17246 -380.17246 0.0014953428 0.13469792 0.039447328 -0.16965922 -380.17246 0 335100 -380.17246 -380.17246 0.053118667 0.0152162 0.054347456 0.089792346 -380.17246 0 335200 -380.17246 -380.17246 -9.4022141e-09 1.5115522e-08 -2.5465483e-08 -1.7856681e-08 -380.17246 0 335300 -380.17246 -380.17246 2.7800721e-11 -1.4439044e-10 7.1923622e-09 -6.9645696e-09 -380.17246 0 335400 -380.17246 -380.17246 7.7356469e-10 7.3516875e-10 1.5844397e-09 1.0855713e-12 -380.17246 0 335433 -380.17246 -380.17246 -1.38755e-09 -2.0831497e-09 -1.1655752e-09 -9.1392508e-10 -380.17246 0 Loop time of 0.670349 on 1 procs for 676 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 = -380.171323713 -380.172455574 -380.172455574 Force two-norm initial, final = 0.453815 2.61794e-12 Force max component initial, final = 0.378011 1.81868e-12 Final line search alpha, max atom move = 1 1.81868e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57277 | 0.57277 | 0.57277 | 0.0 | 85.44 Neigh | 0.021466 | 0.021466 | 0.021466 | 0.0 | 3.20 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 2.86 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.11 Other | | 0.0561 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335433 -380.25359 -380.25359 -7.5962407 412.54693 -112.69233 -322.64332 -380.25359 0 335500 -380.25417 -380.25417 -4.656989 -1.811485 -0.23958744 -11.919895 -380.25417 0 335600 -380.25421 -380.25421 0.0021018799 0.82026149 -0.10107645 -0.71287941 -380.25421 0 335700 -380.25421 -380.25421 -0.071398363 0.35423094 -0.15154065 -0.41688538 -380.25421 0 335800 -380.25421 -380.25421 -0.018470671 -0.010698289 -0.015414242 -0.029299482 -380.25421 0 335900 -380.25421 -380.25421 -4.1789331e-06 -0.00015885332 -0.00014841445 0.00029473097 -380.25421 0 336000 -380.25421 -380.25421 9.0126074e-07 9.43889e-07 8.4517136e-07 9.1472188e-07 -380.25421 0 336100 -380.25421 -380.25421 5.1543642e-09 1.0403094e-08 3.0893596e-09 1.9706385e-09 -380.25421 0 336137 -380.25421 -380.25421 -1.0901071e-08 -1.874039e-08 8.8827719e-11 -1.4051651e-08 -380.25421 0 Loop time of 0.734859 on 1 procs for 704 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 = -380.253591772 -380.254213738 -380.254213738 Force two-norm initial, final = 0.473924 2.05136e-11 Force max component initial, final = 0.360233 1.63586e-11 Final line search alpha, max atom move = 1 1.63586e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62471 | 0.62471 | 0.62471 | 0.0 | 85.01 Neigh | 0.026268 | 0.026268 | 0.026268 | 0.0 | 3.57 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 2.88 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.06192 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 52 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 : 336137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336137 -380.32988 -380.32988 63.516866 487.39626 -145.25947 -151.58619 -380.32988 0 336200 -380.33007 -380.33007 -3.3316256 3.6284541 -16.07187 2.4485388 -380.33007 0 336300 -380.33007 -380.33007 1.5283982 1.2627519 0.32872207 2.9937206 -380.33007 0 336400 -380.33007 -380.33007 -1.5018921 -0.73491789 -0.17098579 -3.5997726 -380.33007 0 336500 -380.33007 -380.33007 -0.17485532 -0.18707974 -0.09745964 -0.24002659 -380.33007 0 336600 -380.33007 -380.33007 0.0037878403 0.0074062381 0.002821001 0.0011362819 -380.33007 0 336700 -380.33007 -380.33007 -9.947759e-05 0.00061723334 -0.0022041245 0.0012884584 -380.33007 0 336800 -380.33007 -380.33007 5.3166912e-07 -7.2616573e-06 7.7923897e-06 1.064275e-06 -380.33007 0 336843 -380.33007 -380.33007 2.335056e-06 2.1675211e-06 2.342478e-06 2.4951688e-06 -380.33007 0 Loop time of 0.747743 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.329880392 -380.330073321 -380.330073321 Force two-norm initial, final = 0.464585 3.56155e-09 Force max component initial, final = 0.425572 2.179e-09 Final line search alpha, max atom move = 1 2.179e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64606 | 0.64606 | 0.64606 | 0.0 | 86.40 Neigh | 0.015242 | 0.015242 | 0.015242 | 0.0 | 2.04 Comm | 0.021318 | 0.021318 | 0.021318 | 0.0 | 2.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.06426 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336843 -380.39151 -380.39151 118.13154 534.33081 -181.0916 1.1554202 -380.39151 0 336900 -380.39162 -380.39162 -0.23469004 0.098804733 0.16867062 -0.97154548 -380.39162 0 337000 -380.39162 -380.39162 -0.77756939 -1.3640071 -0.60487956 -0.36382148 -380.39162 0 337100 -380.39162 -380.39162 -0.74885178 -1.2007397 -1.0282216 -0.017594001 -380.39162 0 337200 -380.39162 -380.39162 0.0023311531 -0.0053834855 -0.030767607 0.043144552 -380.39162 0 337300 -380.39162 -380.39162 1.2856373e-07 -4.9026367e-06 4.4996623e-07 4.8383617e-06 -380.39162 0 337321 -380.39162 -380.39162 0.00018734612 0.00020262065 0.00020732718 0.00015209055 -380.39162 0 Loop time of 0.479953 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.391511189 -380.39161916 -380.39161916 Force two-norm initial, final = 0.492789 2.86303e-07 Force max component initial, final = 0.466568 1.81088e-07 Final line search alpha, max atom move = 1 1.81088e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42005 | 0.42005 | 0.42005 | 0.0 | 87.52 Neigh | 0.004688 | 0.004688 | 0.004688 | 0.0 | 0.98 Comm | 0.01323 | 0.01323 | 0.01323 | 0.0 | 2.76 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.04141 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 337321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337321 -380.43306 -380.43306 121.43953 507.89075 -236.01216 92.439996 -380.43306 0 337400 -380.4332 -380.4332 -2.0157605 -1.6892395 -3.7124644 -0.6455774 -380.4332 0 337500 -380.4332 -380.4332 -0.76755396 -1.2842819 -2.7455171 1.7271371 -380.4332 0 337600 -380.4332 -380.4332 -0.63268524 -0.49230061 -0.53234596 -0.87340915 -380.4332 0 337700 -380.4332 -380.4332 0.02301038 0.022818475 0.016030875 0.03018179 -380.4332 0 337779 -380.4332 -380.4332 -4.2430316e-05 0.00083996916 -0.0011133936 0.00014613354 -380.4332 0 Loop time of 0.449042 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433055997 -380.433201039 -380.433201039 Force two-norm initial, final = 0.496287 1.54965e-06 Force max component initial, final = 0.443517 9.72601e-07 Final line search alpha, max atom move = 1 9.72601e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38816 | 0.38816 | 0.38816 | 0.0 | 86.44 Neigh | 0.011079 | 0.011079 | 0.011079 | 0.0 | 2.47 Comm | 0.01237 | 0.01237 | 0.01237 | 0.0 | 2.75 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.09 Other | | 0.03694 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337779 -380.45156 -380.45156 80.232933 404.07431 -290.9492 127.57368 -380.45156 0 337800 -380.45171 -380.45171 3.5158895 9.0994232 6.8411639 -5.3929186 -380.45171 0 337900 -380.45172 -380.45172 2.3094872 2.7428941 6.1700453 -1.9844779 -380.45172 0 338000 -380.45172 -380.45172 -0.29286156 1.515196 0.074174132 -2.4679549 -380.45172 0 338100 -380.45172 -380.45172 -0.57035405 -0.48920171 0.21670941 -1.4385699 -380.45172 0 338200 -380.45172 -380.45172 -0.013282111 -0.05112451 0.024803252 -0.013525075 -380.45172 0 338300 -380.45172 -380.45172 0.0001503164 0.00030246966 0.0011692844 -0.0010208048 -380.45172 0 338400 -380.45172 -380.45172 5.3947182e-07 9.1267882e-08 -1.9176689e-06 3.4448165e-06 -380.45172 0 338500 -380.45172 -380.45172 -7.9894665e-07 -7.3683814e-07 -8.4226905e-07 -8.1773277e-07 -380.45172 0 338585 -380.45172 -380.45172 1.2861618e-08 1.2800529e-08 1.5901391e-09 2.4194186e-08 -380.45172 0 Loop time of 0.805662 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.451564645 -380.451717584 -380.451717584 Force two-norm initial, final = 0.449683 2.48664e-11 Force max component initial, final = 0.352891 2.11298e-11 Final line search alpha, max atom move = 1 2.11298e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70259 | 0.70259 | 0.70259 | 0.0 | 87.21 Neigh | 0.01118 | 0.01118 | 0.01118 | 0.0 | 1.39 Comm | 0.022044 | 0.022044 | 0.022044 | 0.0 | 2.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.06892 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338585 -380.4467 -380.4467 52.106003 292.00947 -287.01283 151.32137 -380.4467 0 338600 -380.44683 -380.44683 -13.035507 -3.0875712 -1.0214616 -34.997488 -380.44683 0 338700 -380.44686 -380.44686 -4.4255287 -5.4960229 -2.7914565 -4.9891067 -380.44686 0 338800 -380.44686 -380.44686 -0.2075869 -0.98948243 -0.96431198 1.3310337 -380.44686 0 338900 -380.44686 -380.44686 1.2401763 0.69559949 1.3302837 1.6946458 -380.44686 0 339000 -380.44686 -380.44686 0.066174027 -0.11486549 0.21207868 0.10130889 -380.44686 0 339100 -380.44686 -380.44686 9.2471674e-08 2.841309e-05 1.5960958e-05 -4.4096634e-05 -380.44686 0 339200 -380.44686 -380.44686 7.5928211e-08 1.3448331e-07 9.595967e-08 -2.6583476e-09 -380.44686 0 339300 -380.44686 -380.44686 -6.7571113e-10 -1.7888391e-08 9.9085168e-09 5.952741e-09 -380.44686 0 339323 -380.44686 -380.44686 2.0535548e-09 1.8724794e-09 2.0721664e-09 2.2160186e-09 -380.44686 0 Loop time of 0.750953 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.446697851 -380.446856809 -380.446856809 Force two-norm initial, final = 0.382386 3.88969e-12 Force max component initial, final = 0.255038 1.93538e-12 Final line search alpha, max atom move = 1 1.93538e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65393 | 0.65393 | 0.65393 | 0.0 | 87.08 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 1.60 Comm | 0.020409 | 0.020409 | 0.020409 | 0.0 | 2.72 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.09 Other | | 0.06374 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339323 -380.41998 -380.41998 35.0216 165.70681 -243.34998 182.70797 -380.41998 0 339400 -380.42016 -380.42016 -0.048662037 1.6898048 3.138375 -4.9741659 -380.42016 0 339500 -380.42016 -380.42016 1.850554 1.9696994 -0.07332243 3.6552851 -380.42016 0 339600 -380.42016 -380.42016 -2.7445717 -0.86185563 -3.125663 -4.2461965 -380.42016 0 339700 -380.42016 -380.42016 -0.63947171 -0.58590896 -0.76340018 -0.569106 -380.42016 0 339792 -380.42016 -380.42016 0.001885443 0.0014062994 0.0016009553 0.0026490742 -380.42016 0 Loop time of 0.471114 on 1 procs for 469 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419982222 -380.420163207 -380.420163207 Force two-norm initial, final = 0.304637 4.85566e-06 Force max component initial, final = 0.212551 2.31364e-06 Final line search alpha, max atom move = 1 2.31364e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40151 | 0.40151 | 0.40151 | 0.0 | 85.23 Neigh | 0.016787 | 0.016787 | 0.016787 | 0.0 | 3.56 Comm | 0.013245 | 0.013245 | 0.013245 | 0.0 | 2.81 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.03906 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339792 -380.37338 -380.37338 27.163372 42.146382 -180.75656 220.10029 -380.37338 0 339800 -380.37351 -380.37351 -33.903238 -15.816919 -79.247443 -6.6453522 -380.37351 0 339900 -380.37359 -380.37359 1.866046 3.0062163 -1.4645638 4.0564855 -380.37359 0 340000 -380.37359 -380.37359 0.0049231357 0.13414825 -0.30718598 0.18780714 -380.37359 0 340100 -380.37359 -380.37359 0.010427662 0.024792505 -0.017723791 0.024214272 -380.37359 0 340200 -380.37359 -380.37359 0.00050189915 0.00062154772 0.0004219178 0.00046223192 -380.37359 0 340300 -380.37359 -380.37359 -3.7394408e-07 -2.0936119e-07 -3.8594576e-07 -5.2652529e-07 -380.37359 0 340311 -380.37359 -380.37359 1.0848336e-07 5.484954e-08 5.2551927e-08 2.1804861e-07 -380.37359 0 Loop time of 0.557859 on 1 procs for 519 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 = -380.373376268 -380.373592314 -380.373592314 Force two-norm initial, final = 0.254756 2.31058e-10 Force max component initial, final = 0.192254 1.90444e-10 Final line search alpha, max atom move = 1 1.90444e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4751 | 0.4751 | 0.4751 | 0.0 | 85.16 Neigh | 0.025039 | 0.025039 | 0.025039 | 0.0 | 4.49 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 2.66 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.09 Other | | 0.04224 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340311 -380.30869 -380.30869 13.19478 -87.124452 -115.33315 242.04194 -380.30869 0 340400 -380.30892 -380.30892 -9.9699733 -12.981288 -7.6221656 -9.3064669 -380.30892 0 340500 -380.30892 -380.30892 0.6126398 0.38408477 0.091891473 1.3619432 -380.30892 0 340600 -380.30892 -380.30892 0.76941761 0.71289195 1.1795947 0.41576619 -380.30892 0 340700 -380.30892 -380.30892 3.1228826e-05 -0.04142975 0.03525749 0.0062659458 -380.30892 0 340759 -380.30892 -380.30892 8.6630042e-06 0.00026389772 -0.00019438807 -4.3520638e-05 -380.30892 0 Loop time of 0.47956 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.30868639 -380.308923614 -380.308923614 Force two-norm initial, final = 0.250352 3.8976e-07 Force max component initial, final = 0.211429 2.30544e-07 Final line search alpha, max atom move = 1 2.30544e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39377 | 0.39377 | 0.39377 | 0.0 | 82.11 Neigh | 0.032237 | 0.032237 | 0.032237 | 0.0 | 6.72 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.03894 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340759 -380.22708 -380.22708 3.9693228 -197.43111 -56.925555 266.26463 -380.22708 0 340800 -380.22737 -380.22737 6.9268624 26.8771 21.941131 -28.037643 -380.22737 0 340900 -380.22738 -380.22738 -0.14634204 -0.14006234 -0.11426106 -0.18470272 -380.22738 0 341000 -380.22738 -380.22738 1.4741989e-05 0.0021712651 -0.0010025488 -0.0011244903 -380.22738 0 341100 -380.22738 -380.22738 8.312997e-05 0.00012855601 0.00010179489 1.9039014e-05 -380.22738 0 341200 -380.22738 -380.22738 -4.3816867e-07 -2.6187882e-06 1.8955558e-06 -5.9127357e-07 -380.22738 0 341300 -380.22738 -380.22738 -9.1774106e-10 7.8202093e-10 -2.6078385e-09 -9.2740557e-10 -380.22738 0 341332 -380.22738 -380.22738 3.6484138e-09 1.1516921e-08 4.2328402e-09 -4.8045203e-09 -380.22738 0 Loop time of 0.578056 on 1 procs for 573 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 = -380.227082701 -380.227383066 -380.227383066 Force two-norm initial, final = 0.298715 1.25409e-11 Force max component initial, final = 0.232596 1.00623e-11 Final line search alpha, max atom move = 1 1.00623e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50084 | 0.50084 | 0.50084 | 0.0 | 86.64 Neigh | 0.011566 | 0.011566 | 0.011566 | 0.0 | 2.00 Comm | 0.016106 | 0.016106 | 0.016106 | 0.0 | 2.79 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.10 Other | | 0.04886 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341332 -380.12954 -380.12954 5.7891042 -289.78725 -13.518206 320.67277 -380.12954 0 341400 -380.13005 -380.13005 2.5625961 4.1286097 3.6337164 -0.074537906 -380.13005 0 341500 -380.13006 -380.13006 0.45826227 0.55096989 0.35077619 0.47304073 -380.13006 0 341600 -380.13006 -380.13006 0.0038016992 0.010086326 0.0037011049 -0.0023823331 -380.13006 0 341635 -380.13006 -380.13006 0.020703151 0.017771562 0.024421561 0.019916331 -380.13006 0 Loop time of 0.293772 on 1 procs for 303 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 = -380.129539273 -380.130056417 -380.130056417 Force two-norm initial, final = 0.385148 3.21513e-05 Force max component initial, final = 0.28013 2.13332e-05 Final line search alpha, max atom move = 1 2.13332e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24981 | 0.24981 | 0.24981 | 0.0 | 85.04 Neigh | 0.011546 | 0.011546 | 0.011546 | 0.0 | 3.93 Comm | 0.0082657 | 0.0082657 | 0.0082657 | 0.0 | 2.81 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.09 Other | | 0.02382 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 341635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341635 -380.01791 -380.01791 -0.46738587 -403.73507 4.3001153 398.0328 -380.01791 0 341700 -380.01886 -380.01886 -44.356289 -61.317982 -29.43221 -42.318674 -380.01886 0 341800 -380.01888 -380.01888 -1.4938808 0.94977559 1.8357695 -7.2671875 -380.01888 0 341900 -380.01888 -380.01888 -0.0036252369 0.33770944 -0.39008842 0.041503275 -380.01888 0 342000 -380.01888 -380.01888 0.42931355 0.37235282 0.45944256 0.45614528 -380.01888 0 342100 -380.01888 -380.01888 6.4365107e-06 -4.3220026e-06 1.584043e-05 7.7911049e-06 -380.01888 0 342200 -380.01888 -380.01888 1.4502713e-07 1.6232006e-07 1.7224521e-07 1.0051613e-07 -380.01888 0 342300 -380.01888 -380.01888 1.4399388e-09 6.3836839e-09 -7.8012362e-09 5.7373686e-09 -380.01888 0 342319 -380.01888 -380.01888 3.6502499e-09 8.6154592e-09 1.3762493e-09 9.5904134e-10 -380.01888 0 Loop time of 0.718427 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.017911263 -380.018877995 -380.018877995 Force two-norm initial, final = 0.506398 8.29282e-12 Force max component initial, final = 0.352698 7.52872e-12 Final line search alpha, max atom move = 1 7.52872e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6104 | 0.6104 | 0.6104 | 0.0 | 84.96 Neigh | 0.026606 | 0.026606 | 0.026606 | 0.0 | 3.70 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 2.83 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.06025 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342319 -379.89633 -379.89633 15.818499 -447.40338 28.523264 466.33561 -379.89633 0 342400 -379.89785 -379.89785 -4.2853404 -13.681826 8.429954 -7.6041499 -379.89785 0 342500 -379.89786 -379.89786 -0.071729154 0.76591419 -0.093316745 -0.88778491 -379.89786 0 342600 -379.89786 -379.89786 -0.00012624847 -0.00061398802 -0.00068568541 0.00092092801 -379.89786 0 342700 -379.89786 -379.89786 4.186544e-05 4.163893e-05 4.4876557e-05 3.9080832e-05 -379.89786 0 342800 -379.89786 -379.89786 3.7442402e-09 -9.518273e-08 1.3022721e-07 -2.3811756e-08 -379.89786 0 342857 -379.89786 -379.89786 -5.7517886e-09 -6.2728599e-09 -5.0750452e-09 -5.9074608e-09 -379.89786 0 Loop time of 0.549047 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.896325258 -379.89785656 -379.89785656 Force two-norm initial, final = 0.580811 9.52992e-12 Force max component initial, final = 0.407395 5.48205e-12 Final line search alpha, max atom move = 1 5.48205e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46532 | 0.46532 | 0.46532 | 0.0 | 84.75 Neigh | 0.022182 | 0.022182 | 0.022182 | 0.0 | 4.04 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 2.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04538 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342857 -379.77269 -379.77269 79.832288 -353.75036 75.609552 517.63767 -379.77269 0 342900 -379.77467 -379.77467 -88.817503 -135.83003 -46.568118 -84.054357 -379.77467 0 343000 -379.77475 -379.77475 0.35824307 -2.3917745 3.9298993 -0.46339554 -379.77475 0 343100 -379.77475 -379.77475 -0.19909082 -1.0271541 0.13667196 0.2932097 -379.77475 0 343200 -379.77475 -379.77475 -0.14999937 -0.082276067 -0.36741696 -0.00030507852 -379.77475 0 343300 -379.77475 -379.77475 0.00031245891 -0.0047590872 -0.00082319694 0.0065196609 -379.77475 0 343371 -379.77475 -379.77475 -0.0010635005 -0.0055526167 0.0068679348 -0.0045058196 -379.77475 0 Loop time of 0.519452 on 1 procs for 514 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 = -379.772689557 -379.774751026 -379.774751026 Force two-norm initial, final = 0.573047 8.75887e-06 Force max component initial, final = 0.452238 6.00029e-06 Final line search alpha, max atom move = 1 6.00029e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43884 | 0.43884 | 0.43884 | 0.0 | 84.48 Neigh | 0.022944 | 0.022944 | 0.022944 | 0.0 | 4.42 Comm | 0.014729 | 0.014729 | 0.014729 | 0.0 | 2.84 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04232 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 343371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343371 -379.65705 -379.65705 154.14351 -203.13128 118.58171 546.9801 -379.65705 0 343400 -379.65932 -379.65932 12.161493 10.76543 15.989461 9.7295871 -379.65932 0 343500 -379.65944 -379.65944 1.4856712 1.4702935 -0.55057594 3.5372961 -379.65944 0 343600 -379.65944 -379.65944 -0.36688924 -0.38202967 -0.09647161 -0.62216644 -379.65944 0 343700 -379.65944 -379.65944 -0.081726531 -0.34258436 -0.034590872 0.13199564 -379.65944 0 343800 -379.65944 -379.65944 0.052175775 -0.0039412613 0.13998034 0.020488241 -379.65944 0 343900 -379.65944 -379.65944 0.00055587703 0.00029610029 0.00078271709 0.00058881371 -379.65944 0 344000 -379.65944 -379.65944 7.9539949e-07 -1.7652084e-06 -6.6791426e-07 4.8193211e-06 -379.65944 0 344100 -379.65944 -379.65944 4.5657229e-08 6.7135234e-08 6.211277e-08 7.7236845e-09 -379.65944 0 344190 -379.65944 -379.65944 -2.3654372e-08 -3.0761716e-08 1.7488435e-09 -4.1950242e-08 -379.65944 0 Loop time of 0.84732 on 1 procs for 819 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 = -379.657048073 -379.659440928 -379.659440928 Force two-norm initial, final = 0.544936 4.90311e-11 Force max component initial, final = 0.477935 3.66528e-11 Final line search alpha, max atom move = 1 3.66528e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72297 | 0.72297 | 0.72297 | 0.0 | 85.32 Neigh | 0.027984 | 0.027984 | 0.027984 | 0.0 | 3.30 Comm | 0.02389 | 0.02389 | 0.02389 | 0.0 | 2.82 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.07154 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344190 -379.55855 -379.55855 188.21555 -108.43603 134.90942 538.17325 -379.55855 0 344200 -379.56037 -379.56037 203.26868 68.572264 131.14828 410.0855 -379.56037 0 344300 -379.56079 -379.56079 6.7291473 0.040402397 -0.50432251 20.651362 -379.56079 0 344400 -379.56082 -379.56082 -0.42887902 2.9861988 -1.367477 -2.9053589 -379.56082 0 344500 -379.56082 -379.56082 -0.00423846 -0.00053398048 -9.3794925e-05 -0.012087604 -379.56082 0 344600 -379.56082 -379.56082 -2.9457731e-06 0.00098626806 -0.00016025292 -0.00083485246 -379.56082 0 344700 -379.56082 -379.56082 -3.5008576e-08 -3.6934608e-08 -3.1001378e-08 -3.7089741e-08 -379.56082 0 344800 -379.56082 -379.56082 2.6453067e-09 5.671311e-09 5.9445182e-09 -3.6799091e-09 -379.56082 0 344868 -379.56082 -379.56082 5.226531e-10 -7.6914513e-11 1.4499072e-09 1.9496665e-10 -379.56082 0 Loop time of 0.732208 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.558552574 -379.560824812 -379.560824812 Force two-norm initial, final = 0.51626 1.62779e-12 Force max component initial, final = 0.470343 1.26741e-12 Final line search alpha, max atom move = 1 1.26741e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59222 | 0.59222 | 0.59222 | 0.0 | 80.88 Neigh | 0.058399 | 0.058399 | 0.058399 | 0.0 | 7.98 Comm | 0.02203 | 0.02203 | 0.02203 | 0.0 | 3.01 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.05876 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 344868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344868 -379.48204 -379.48204 123.60682 -203.48809 116.39247 457.91607 -379.48204 0 344900 -379.48343 -379.48343 -6.4258113 -16.366764 -7.1669849 4.2563148 -379.48343 0 345000 -379.48353 -379.48353 3.1186492 -4.1101574 -2.5077452 15.97385 -379.48353 0 345100 -379.48353 -379.48353 -0.4024336 -0.88353404 -1.5725331 1.2487664 -379.48353 0 345200 -379.48353 -379.48353 -0.76842527 -1.2067412 -2.0968597 0.99832508 -379.48353 0 345300 -379.48353 -379.48353 -0.010807716 -0.01738614 -0.012413914 -0.0026230951 -379.48353 0 345400 -379.48353 -379.48353 -1.0472622e-05 -8.2678794e-05 -6.4584971e-05 0.0001158459 -379.48353 0 345500 -379.48353 -379.48353 -8.6622255e-07 -1.0690533e-06 -1.2922549e-06 -2.373595e-07 -379.48353 0 345600 -379.48353 -379.48353 1.2514627e-08 -4.4167261e-08 7.9223984e-08 2.487157e-09 -379.48353 0 345638 -379.48353 -379.48353 2.2729674e-09 3.0993173e-09 2.3335547e-10 3.4862295e-09 -379.48353 0 Loop time of 0.852464 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.48203828 -379.483534246 -379.483534246 Force two-norm initial, final = 0.463478 5.1425e-12 Force max component initial, final = 0.400311 3.0475e-12 Final line search alpha, max atom move = 1 3.0475e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67983 | 0.67983 | 0.67983 | 0.0 | 79.75 Neigh | 0.077495 | 0.077495 | 0.077495 | 0.0 | 9.09 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 3.09 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.06787 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 345638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345638 -379.42693 -379.42693 36.614065 -328.61482 87.204461 351.25255 -379.42693 0 345700 -379.42764 -379.42764 -12.50515 -12.586517 -15.671069 -9.2578635 -379.42764 0 345800 -379.42766 -379.42766 -0.042627618 -0.34615247 -0.075837507 0.29410712 -379.42766 0 345900 -379.42766 -379.42766 -0.0001659332 0.0064479681 -0.00013853929 -0.0068072284 -379.42766 0 346000 -379.42766 -379.42766 -8.5685535e-06 0.00094940465 -0.0024030664 0.0014279561 -379.42766 0 346017 -379.42766 -379.42766 1.2903625e-06 2.1528033e-05 -0.00018537257 0.00016771563 -379.42766 0 Loop time of 0.387051 on 1 procs for 379 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.426930743 -379.427664028 -379.427664028 Force two-norm initial, final = 0.432766 2.44245e-07 Force max component initial, final = 0.307134 1.62095e-07 Final line search alpha, max atom move = 1 1.62095e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32028 | 0.32028 | 0.32028 | 0.0 | 82.75 Neigh | 0.023881 | 0.023881 | 0.023881 | 0.0 | 6.17 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.96 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.09 Other | | 0.03101 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346017 -379.3943 -379.3943 43.195137 -216.58004 59.272018 286.89344 -379.3943 0 346100 -379.39467 -379.39467 0.17362642 -7.0690418 0.61034615 6.9795749 -379.39467 0 346200 -379.39468 -379.39468 -2.1250838 -2.9202497 -1.1641976 -2.2908041 -379.39468 0 346300 -379.39468 -379.39468 -0.70421187 -0.26400148 -1.1172534 -0.73138078 -379.39468 0 346400 -379.39468 -379.39468 0.68811108 0.33625852 1.0425506 0.6855241 -379.39468 0 346496 -379.39468 -379.39468 0.00039180344 0.0053722434 0.004346973 -0.0085438061 -379.39468 0 Loop time of 0.55329 on 1 procs for 479 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 = -379.394299229 -379.39467719 -379.39467719 Force two-norm initial, final = 0.321227 9.68205e-06 Force max component initial, final = 0.250892 7.47104e-06 Final line search alpha, max atom move = 1 7.47104e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44463 | 0.44463 | 0.44463 | 0.0 | 80.36 Neigh | 0.045442 | 0.045442 | 0.045442 | 0.0 | 8.21 Comm | 0.015503 | 0.015503 | 0.015503 | 0.0 | 2.80 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.08 Other | | 0.04718 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 346496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346496 -379.38693 -379.38693 82.10755 -0.63765838 28.634039 218.32627 -379.38693 0 346500 -379.38694 -379.38694 -28.055367 -60.357726 -93.330488 69.522112 -379.38694 0 346600 -379.38708 -379.38708 -2.1019639 -5.8873598 4.6842884 -5.1028204 -379.38708 0 346700 -379.38709 -379.38709 1.5701548 1.8192896 0.58201551 2.3091593 -379.38709 0 346800 -379.38709 -379.38709 -0.93924608 -1.2736964 -0.68273806 -0.86130378 -379.38709 0 346900 -379.38709 -379.38709 0.055419225 -0.21479954 0.41522145 -0.034164229 -379.38709 0 347000 -379.38709 -379.38709 0.00062961354 0.0046746309 -0.0035692355 0.00078344531 -379.38709 0 347100 -379.38709 -379.38709 1.0169545e-05 1.1878088e-05 7.8402644e-05 -5.9772096e-05 -379.38709 0 347200 -379.38709 -379.38709 5.4176936e-09 -2.6316173e-07 1.0439597e-06 -7.6454487e-07 -379.38709 0 347251 -379.38709 -379.38709 -6.3961273e-09 -2.2843725e-09 -1.4112548e-08 -2.791461e-09 -379.38709 0 Loop time of 0.858999 on 1 procs for 755 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 = -379.386930057 -379.387087084 -379.387087084 Force two-norm initial, final = 0.193924 4.03001e-11 Force max component initial, final = 0.190952 1.23446e-11 Final line search alpha, max atom move = 1 1.23446e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72996 | 0.72996 | 0.72996 | 0.0 | 84.98 Neigh | 0.034643 | 0.034643 | 0.034643 | 0.0 | 4.03 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 2.46 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.07237 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347251 -379.40535 -379.40535 98.215775 198.69709 -6.9299784 102.88021 -379.40535 0 347300 -379.4054 -379.4054 -0.59848416 -0.99524687 -1.2692475 0.46904184 -379.4054 0 347400 -379.4054 -379.4054 0.037670483 -2.2789979 1.3834814 1.008528 -379.4054 0 347500 -379.4054 -379.4054 0.014549594 -0.16099832 0.033184158 0.17146294 -379.4054 0 347600 -379.4054 -379.4054 0.0064486902 -0.038583675 0.051319771 0.0066099751 -379.4054 0 347700 -379.4054 -379.4054 -8.1684869e-05 -7.8700448e-05 -7.7962896e-05 -8.8391265e-05 -379.4054 0 347800 -379.4054 -379.4054 1.8770973e-08 2.2645172e-08 1.7707399e-08 1.5960348e-08 -379.4054 0 347836 -379.4054 -379.4054 8.4623412e-09 9.3016036e-09 5.2238564e-09 1.0861564e-08 -379.4054 0 Loop time of 0.614727 on 1 procs for 585 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 = -379.405353231 -379.405404335 -379.405404335 Force two-norm initial, final = 0.196732 1.60833e-11 Force max component initial, final = 0.173804 9.50117e-12 Final line search alpha, max atom move = 1 9.50117e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51829 | 0.51829 | 0.51829 | 0.0 | 84.31 Neigh | 0.028584 | 0.028584 | 0.028584 | 0.0 | 4.65 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 2.66 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.05085 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347836 -379.44773 -379.44773 51.673404 289.3182 -49.096636 -85.201346 -379.44773 0 347900 -379.44798 -379.44798 -8.4046032 -14.620248 -1.2887654 -9.3047964 -379.44798 0 348000 -379.448 -379.448 4.1153137 5.0143717 1.4331369 5.8984324 -379.448 0 348100 -379.44801 -379.44801 0.73340247 1.4896283 3.2738686 -2.5632895 -379.44801 0 348200 -379.44801 -379.44801 0.44998707 1.3517299 1.5915857 -1.5933544 -379.44801 0 348300 -379.44801 -379.44801 -0.0257995 -0.053406984 -0.020256645 -0.0037348707 -379.44801 0 348400 -379.44801 -379.44801 -0.00067165375 -0.00077973624 -0.00070517654 -0.00053004847 -379.44801 0 348500 -379.44801 -379.44801 -7.625381e-05 -5.1031469e-05 -0.00013339111 -4.4338847e-05 -379.44801 0 348600 -379.44801 -379.44801 -4.676986e-09 -5.6374847e-08 7.8643714e-08 -3.6299825e-08 -379.44801 0 348700 -379.44801 -379.44801 4.9675298e-09 4.8119353e-09 7.0968776e-09 2.9937765e-09 -379.44801 0 348732 -379.44801 -379.44801 4.2789449e-09 5.073581e-10 5.1406281e-09 7.1888485e-09 -379.44801 0 Loop time of 0.872839 on 1 procs for 896 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 = -379.447732112 -379.448006834 -379.448006834 Force two-norm initial, final = 0.271527 9.66309e-12 Force max component initial, final = 0.25309 6.28913e-12 Final line search alpha, max atom move = 1 6.28913e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74771 | 0.74771 | 0.74771 | 0.0 | 85.66 Neigh | 0.025567 | 0.025567 | 0.025567 | 0.0 | 2.93 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 2.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.10 Other | | 0.07386 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348732 -379.51291 -379.51291 -96.861655 161.82149 -98.010757 -354.3957 -379.51291 0 348800 -379.51424 -379.51424 52.415764 57.008128 40.598097 59.641068 -379.51424 0 348900 -379.51428 -379.51428 -0.2245214 -5.8279379 6.1333542 -0.97898048 -379.51428 0 349000 -379.51428 -379.51428 1.7784281 2.3697312 -1.0922532 4.0578061 -379.51428 0 349100 -379.51428 -379.51428 0.0059628125 0.036229374 -0.012443688 -0.0058972488 -379.51428 0 349186 -379.51428 -379.51428 0.012524474 0.010653413 0.013099679 0.013820331 -379.51428 0 Loop time of 0.460518 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.512914996 -379.514278945 -379.514278945 Force two-norm initial, final = 0.365263 1.91016e-05 Force max component initial, final = 0.310007 1.20898e-05 Final line search alpha, max atom move = 1 1.20898e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3857 | 0.3857 | 0.3857 | 0.0 | 83.75 Neigh | 0.0225 | 0.0225 | 0.0225 | 0.0 | 4.89 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 2.94 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.09 Other | | 0.03826 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349186 -379.60363 -379.60363 -240.90533 -2.2744609 -123.66586 -596.77566 -379.60363 0 349200 -379.60585 -379.60585 18.006475 68.351654 22.329463 -36.661692 -379.60585 0 349300 -379.60665 -379.60665 5.4180974 -3.0992859 14.204011 5.1495669 -379.60665 0 349400 -379.60667 -379.60667 -1.4004469 -2.1152808 -1.9777792 -0.10828072 -379.60667 0 349500 -379.60667 -379.60667 -0.78807424 -1.2398079 -1.1664481 0.042033195 -379.60667 0 349600 -379.60667 -379.60667 -0.25214342 -0.21981871 -0.23005039 -0.30656116 -379.60667 0 349700 -379.60667 -379.60667 0.0084962784 0.0026865729 0.01302501 0.0097772526 -379.60667 0 349800 -379.60667 -379.60667 -5.6350005e-05 -5.9820192e-05 -9.4375955e-05 -1.4853868e-05 -379.60667 0 349900 -379.60667 -379.60667 -1.7568209e-07 -1.3861228e-06 -4.9521445e-07 1.3542909e-06 -379.60667 0 349982 -379.60667 -379.60667 -3.4131866e-08 -2.5090038e-08 -4.7167358e-08 -3.0138203e-08 -379.60667 0 Loop time of 0.808409 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.603632867 -379.606667057 -379.606667057 Force two-norm initial, final = 0.553754 5.55495e-11 Force max component initial, final = 0.521901 4.12337e-11 Final line search alpha, max atom move = 1 4.12337e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66993 | 0.66993 | 0.66993 | 0.0 | 82.87 Neigh | 0.045821 | 0.045821 | 0.045821 | 0.0 | 5.67 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 3.02 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.06733 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349982 -379.71981 -379.71981 -235.01526 84.392552 -109.50409 -679.93425 -379.71981 0 350000 -379.72282 -379.72282 -71.010754 -20.985891 -66.743743 -125.30263 -379.72282 0 350100 -379.72327 -379.72327 21.463061 48.777383 9.2452395 6.3665608 -379.72327 0 350200 -379.72333 -379.72333 0.1740499 4.470989 2.8373818 -6.7862211 -379.72333 0 350300 -379.72334 -379.72334 -0.72199362 -0.8329765 -1.1703699 -0.16263447 -379.72334 0 350400 -379.72334 -379.72334 0.33659637 1.8105813 0.3199066 -1.1206988 -379.72334 0 350500 -379.72334 -379.72334 0.0028688464 -0.00076624411 0.0019125422 0.0074602413 -379.72334 0 350600 -379.72334 -379.72334 -0.00010626949 -0.00010023124 -0.00011539115 -0.00010318607 -379.72334 0 350700 -379.72334 -379.72334 4.8172028e-06 1.7387065e-05 -1.6877286e-05 1.3941829e-05 -379.72334 0 350800 -379.72334 -379.72334 4.6076355e-08 7.6677774e-08 9.4240417e-08 -3.2689126e-08 -379.72334 0 350880 -379.72334 -379.72334 -3.4609641e-10 -7.7800448e-09 -3.5228479e-09 1.0264604e-08 -379.72334 0 Loop time of 0.954125 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.719805102 -379.723336697 -379.723336697 Force two-norm initial, final = 0.630189 1.27433e-11 Force max component initial, final = 0.594385 8.97366e-12 Final line search alpha, max atom move = 1 8.97366e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75702 | 0.75702 | 0.75702 | 0.0 | 79.34 Neigh | 0.088485 | 0.088485 | 0.088485 | 0.0 | 9.27 Comm | 0.03029 | 0.03029 | 0.03029 | 0.0 | 3.17 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.07727 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 350880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350880 -379.85235 -379.85235 -133.33389 297.96405 -67.779828 -630.1859 -379.85235 0 350900 -379.8549 -379.8549 -159.37808 -317.61789 -172.03002 11.513682 -379.8549 0 351000 -379.85521 -379.85521 7.2303736 32.434795 -29.991153 19.247479 -379.85521 0 351100 -379.85521 -379.85521 -0.60829302 -1.7088095 -0.80321351 0.68714394 -379.85521 0 351200 -379.85521 -379.85521 0.095020141 0.7905263 0.25083954 -0.75630541 -379.85521 0 351300 -379.85521 -379.85521 -0.0034137016 -0.00038766465 -0.0080776914 -0.0017757487 -379.85521 0 351400 -379.85521 -379.85521 -6.0732414e-05 -1.5369419e-05 -2.9629332e-05 -0.00013719849 -379.85521 0 351500 -379.85521 -379.85521 -4.0963788e-06 -4.6236454e-06 -4.8413631e-06 -2.824128e-06 -379.85521 0 351600 -379.85521 -379.85521 3.6643697e-07 4.2968211e-07 3.3615355e-07 3.3347524e-07 -379.85521 0 351675 -379.85521 -379.85521 3.5186718e-09 2.8719632e-09 4.3579158e-09 3.3261364e-09 -379.85521 0 Loop time of 0.908715 on 1 procs for 795 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 = -379.85234808 -379.855214321 -379.855214321 Force two-norm initial, final = 0.6338 8.41632e-12 Force max component initial, final = 0.550692 3.80772e-12 Final line search alpha, max atom move = 1 3.80772e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76373 | 0.76373 | 0.76373 | 0.0 | 84.05 Neigh | 0.052309 | 0.052309 | 0.052309 | 0.0 | 5.76 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 2.60 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.08 Other | | 0.06809 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351675 -379.98806 -379.98806 -19.60933 471.88163 -16.47723 -514.2324 -379.98806 0 351700 -379.98979 -379.98979 -93.939975 -123.96834 -28.04285 -129.80873 -379.98979 0 351800 -379.98994 -379.98994 -1.1357834 -0.98409341 -1.0351316 -1.3881253 -379.98994 0 351900 -379.98994 -379.98994 -1.2151409 -1.6462346 -1.148952 -0.85023608 -379.98994 0 352000 -379.98994 -379.98994 -1.846698 -1.6661895 -2.4360291 -1.4378754 -379.98994 0 352100 -379.98994 -379.98994 -0.15072683 -0.18533099 0.023477943 -0.29032746 -379.98994 0 352200 -379.98994 -379.98994 0.019188869 -0.06607115 -0.069194295 0.19283205 -379.98994 0 352300 -379.98994 -379.98994 0.050925811 0.038408273 0.17113209 -0.05676293 -379.98994 0 352400 -379.98994 -379.98994 0.016126251 0.017221146 0.01418605 0.016971555 -379.98994 0 352500 -379.98994 -379.98994 -3.5189961e-06 8.6145457e-06 -1.2253723e-05 -6.9178109e-06 -379.98994 0 352600 -379.98994 -379.98994 -9.3752024e-08 6.4679101e-07 -5.1972055e-07 -4.0832654e-07 -379.98994 0 352700 -379.98994 -379.98994 2.7031572e-09 -5.3253035e-09 -3.3378455e-09 1.6772621e-08 -379.98994 0 352704 -379.98994 -379.98994 8.2160369e-09 -1.4836869e-08 -1.0302812e-08 4.9787792e-08 -379.98994 0 Loop time of 1.14489 on 1 procs for 1029 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 = -379.988059805 -379.989941508 -379.989941508 Force two-norm initial, final = 0.625956 4.89573e-11 Force max component initial, final = 0.449264 4.35076e-11 Final line search alpha, max atom move = 1 4.35076e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97528 | 0.97528 | 0.97528 | 0.0 | 85.19 Neigh | 0.027173 | 0.027173 | 0.027173 | 0.0 | 2.37 Comm | 0.036792 | 0.036792 | 0.036792 | 0.0 | 3.21 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.09 Other | | 0.1044 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 352704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352704 -380.11564 -380.11564 35.238676 484.24455 16.179747 -394.70827 -380.11564 0 352800 -380.1167 -380.1167 -17.681611 -22.769232 -15.278993 -14.996607 -380.1167 0 352900 -380.11671 -380.11671 0.91329253 1.3419832 0.63597805 0.76191631 -380.11671 0 353000 -380.11671 -380.11671 0.14875009 0.063070872 0.27089608 0.11228333 -380.11671 0 353100 -380.11671 -380.11671 -0.01901533 -0.024595917 -0.16213458 0.12968451 -380.11671 0 353200 -380.11671 -380.11671 3.0906014e-06 4.8794258e-05 -2.5612322e-05 -1.3910132e-05 -380.11671 0 353236 -380.11671 -380.11671 2.5924775e-05 3.6524116e-05 1.5984324e-05 2.5265885e-05 -380.11671 0 Loop time of 0.582624 on 1 procs for 532 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 = -380.115644011 -380.116711174 -380.116711174 Force two-norm initial, final = 0.556731 4.13614e-08 Force max component initial, final = 0.423029 3.18956e-08 Final line search alpha, max atom move = 1 3.18956e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46503 | 0.46503 | 0.46503 | 0.0 | 79.82 Neigh | 0.037364 | 0.037364 | 0.037364 | 0.0 | 6.41 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 4.51 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05333 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353236 -380.2287 -380.2287 30.599989 373.43936 38.321076 -319.96047 -380.2287 0 353300 -380.22925 -380.22925 10.220072 23.3892 -1.231058 8.5020749 -380.22925 0 353400 -380.22927 -380.22927 -0.99829766 -2.8834277 1.8128453 -1.9243105 -380.22927 0 353500 -380.22927 -380.22927 0.035471042 -0.21031527 1.1692834 -0.85255495 -380.22927 0 353600 -380.22927 -380.22927 -1.8091695 -1.1317927 -2.0543177 -2.2413981 -380.22927 0 353700 -380.22927 -380.22927 0.0021978124 0.0044333477 0.0028435212 -0.00068343156 -380.22927 0 353800 -380.22927 -380.22927 -2.0455882e-06 -2.9192881e-06 1.1413341e-06 -4.3588106e-06 -380.22927 0 353900 -380.22927 -380.22927 1.1814196e-07 1.4022143e-07 2.1038454e-07 3.8199258e-09 -380.22927 0 354000 -380.22927 -380.22927 1.8468242e-08 8.5511276e-09 2.108813e-08 2.5765468e-08 -380.22927 0 354038 -380.22927 -380.22927 9.3943734e-09 -3.3642635e-10 1.456936e-08 1.3950186e-08 -380.22927 0 Loop time of 0.906086 on 1 procs for 802 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 = -380.228699815 -380.229272125 -380.229272125 Force two-norm initial, final = 0.437751 1.8754e-11 Force max component initial, final = 0.326227 1.27282e-11 Final line search alpha, max atom move = 1 1.27282e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75115 | 0.75115 | 0.75115 | 0.0 | 82.90 Neigh | 0.040934 | 0.040934 | 0.040934 | 0.0 | 4.52 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 3.52 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.08114 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354038 -380.32442 -380.32442 7.1949647 260.80943 84.969661 -324.1942 -380.32442 0 354100 -380.32483 -380.32483 -8.9035182 -9.4746379 -8.0200127 -9.215904 -380.32483 0 354200 -380.32485 -380.32485 2.601158 2.276609 9.1866502 -3.6597851 -380.32485 0 354300 -380.32485 -380.32485 0.14063648 0.1874751 0.12581602 0.10861833 -380.32485 0 354400 -380.32485 -380.32485 -5.1189845e-05 -0.00043163204 0.00031677566 -3.871315e-05 -380.32485 0 354500 -380.32485 -380.32485 1.0443219e-08 3.4126799e-07 -3.0184562e-07 -8.0927141e-09 -380.32485 0 354600 -380.32485 -380.32485 -1.4269219e-08 -3.2501881e-08 -2.261727e-08 1.2311494e-08 -380.32485 0 354663 -380.32485 -380.32485 -1.3737133e-09 -4.728758e-09 -1.9638062e-09 2.5714243e-09 -380.32485 0 Loop time of 0.632442 on 1 procs for 625 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.32441735 -380.324849944 -380.324849944 Force two-norm initial, final = 0.375594 1.06064e-11 Force max component initial, final = 0.283207 4.13004e-12 Final line search alpha, max atom move = 1 4.13004e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53338 | 0.53338 | 0.53338 | 0.0 | 84.34 Neigh | 0.024901 | 0.024901 | 0.024901 | 0.0 | 3.94 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 2.96 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05472 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 354663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354663 -380.40187 -380.40187 -21.647445 137.08479 145.19541 -347.22253 -380.40187 0 354700 -380.40226 -380.40226 -0.51036386 -19.985404 1.9173693 16.536943 -380.40226 0 354800 -380.4023 -380.4023 -0.10762994 0.91356533 2.2983541 -3.5348093 -380.4023 0 354900 -380.4023 -380.4023 -0.36768135 -0.40984379 0.00054317352 -0.69374343 -380.4023 0 355000 -380.4023 -380.4023 -0.0077545817 0.0058983612 0.056092516 -0.085254623 -380.4023 0 355100 -380.4023 -380.4023 4.1799907e-06 -2.6751824e-05 -0.00010367313 0.00014296493 -380.4023 0 355200 -380.4023 -380.4023 -8.1356704e-09 -1.215858e-08 -9.2075627e-09 -3.0408691e-09 -380.4023 0 355300 -380.4023 -380.4023 5.4450772e-10 1.4857156e-09 1.2970606e-09 -1.1492531e-09 -380.4023 0 355382 -380.4023 -380.4023 -6.9641585e-10 -3.9516458e-10 -7.0356285e-10 -9.9052012e-10 -380.4023 0 Loop time of 0.71352 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40186807 -380.402301372 -380.402301372 Force two-norm initial, final = 0.353972 1.73827e-12 Force max component initial, final = 0.303318 8.6543e-13 Final line search alpha, max atom move = 1 8.6543e-13 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59431 | 0.59431 | 0.59431 | 0.0 | 83.29 Neigh | 0.034278 | 0.034278 | 0.034278 | 0.0 | 4.80 Comm | 0.021913 | 0.021913 | 0.021913 | 0.0 | 3.07 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.06217 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355382 -380.46007 -380.46007 -33.400116 8.5349418 209.94085 -318.67614 -380.46007 0 355400 -380.46038 -380.46038 -15.440862 -12.571261 -17.906604 -15.844721 -380.46038 0 355500 -380.46046 -380.46046 -1.7349109 -0.7803628 -6.015392 1.5910221 -380.46046 0 355600 -380.46046 -380.46046 -0.14761583 -0.030282424 -0.18083838 -0.23172668 -380.46046 0 355700 -380.46046 -380.46046 -0.19248849 -0.14880438 -0.18607767 -0.24258341 -380.46046 0 355800 -380.46046 -380.46046 0.00020503446 0.00019155092 0.00019135555 0.00023219691 -380.46046 0 355900 -380.46046 -380.46046 -7.817117e-07 1.8799681e-07 -2.9573493e-08 -2.5035584e-06 -380.46046 0 355994 -380.46046 -380.46046 7.2034231e-09 2.1036505e-08 1.5754219e-09 -1.0016581e-09 -380.46046 0 Loop time of 0.588699 on 1 procs for 612 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 = -380.460073376 -380.460455484 -380.460455484 Force two-norm initial, final = 0.337041 1.8755e-11 Force max component initial, final = 0.278368 1.83744e-11 Final line search alpha, max atom move = 1 1.83744e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48522 | 0.48522 | 0.48522 | 0.0 | 82.42 Neigh | 0.034484 | 0.034484 | 0.034484 | 0.0 | 5.86 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 3.05 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.10 Other | | 0.05037 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 355994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355994 -380.49744 -380.49744 -26.347268 -108.47906 269.10827 -239.67102 -380.49744 0 356000 -380.49759 -380.49759 -76.210094 -84.067753 -15.751408 -128.81112 -380.49759 0 356100 -380.49769 -380.49769 0.038201702 -8.9938556 3.2654169 5.8430438 -380.49769 0 356200 -380.49769 -380.49769 2.2166704 0.31847018 3.8396564 2.4918846 -380.49769 0 356300 -380.49769 -380.49769 -0.26392728 -0.16972183 -0.83593381 0.21387379 -380.49769 0 356400 -380.49769 -380.49769 -0.036521534 -0.032331194 -0.039716619 -0.03751679 -380.49769 0 356500 -380.49769 -380.49769 -2.9411965e-05 -3.2112559e-05 -2.384193e-05 -3.2281407e-05 -380.49769 0 356509 -380.49769 -380.49769 0.00085464985 0.001994083 0.0011781193 -0.00060825275 -380.49769 0 Loop time of 0.488579 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.497436102 -380.497689737 -380.497689737 Force two-norm initial, final = 0.331161 2.10026e-06 Force max component initial, final = 0.235057 1.74183e-06 Final line search alpha, max atom move = 1 1.74183e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41058 | 0.41058 | 0.41058 | 0.0 | 84.04 Neigh | 0.019548 | 0.019548 | 0.019548 | 0.0 | 4.00 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 3.04 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04299 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 356509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356509 -380.51231 -380.51231 -15.449813 -220.90953 306.86671 -132.30662 -380.51231 0 356600 -380.51245 -380.51245 2.5732024 -0.70743211 0.84654411 7.5804951 -380.51245 0 356700 -380.51245 -380.51245 1.7647465 3.6234379 2.2101342 -0.53933259 -380.51245 0 356800 -380.51245 -380.51245 -1.6347864 -1.2053121 -0.43758887 -3.2614582 -380.51245 0 356900 -380.51245 -380.51245 0.0093270649 0.02882652 -0.022647818 0.021802494 -380.51245 0 357000 -380.51245 -380.51245 0.00032872398 -0.00060015738 0.00063807326 0.00094825606 -380.51245 0 357100 -380.51245 -380.51245 6.207598e-06 1.287042e-05 8.9642388e-06 -3.2118647e-06 -380.51245 0 357200 -380.51245 -380.51245 3.6927274e-07 3.0767181e-07 4.3778683e-07 3.6235956e-07 -380.51245 0 357298 -380.51245 -380.51245 1.0336471e-08 3.6280546e-09 7.4899545e-09 1.9891405e-08 -380.51245 0 Loop time of 0.744758 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 = -380.512311488 -380.512449121 -380.512449121 Force two-norm initial, final = 0.351036 1.99832e-11 Force max component initial, final = 0.268028 1.73749e-11 Final line search alpha, max atom move = 1 1.73749e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64034 | 0.64034 | 0.64034 | 0.0 | 85.98 Neigh | 0.014476 | 0.014476 | 0.014476 | 0.0 | 1.94 Comm | 0.022163 | 0.022163 | 0.022163 | 0.0 | 2.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06691 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 357298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357298 -380.50352 -380.50352 -12.169225 -312.29734 302.27071 -26.48104 -380.50352 0 357300 -380.50359 -380.50359 -6.9133338 -11.284769 -5.3923382 -4.0628943 -380.50359 0 357400 -380.50361 -380.50361 0.84492069 0.88181661 2.301106 -0.64816051 -380.50361 0 357500 -380.50361 -380.50361 0.45416409 2.0078027 0.025359243 -0.67066971 -380.50361 0 357600 -380.50361 -380.50361 -1.0386254 -1.3932032 -0.96184662 -0.76082632 -380.50361 0 357700 -380.50361 -380.50361 0.86794893 0.45958438 1.117211 1.0270514 -380.50361 0 357800 -380.50361 -380.50361 0.087868252 0.20317602 -0.042001363 0.10243009 -380.50361 0 357885 -380.50361 -380.50361 -0.025478194 -0.043584856 -0.010949703 -0.021900022 -380.50361 0 Loop time of 0.545703 on 1 procs for 587 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 = -380.503520239 -380.50360888 -380.50360888 Force two-norm initial, final = 0.380793 8.45249e-05 Force max component initial, final = 0.272766 3.80763e-05 Final line search alpha, max atom move = 1 3.80763e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47538 | 0.47538 | 0.47538 | 0.0 | 87.11 Neigh | 0.0028398 | 0.0028398 | 0.0028398 | 0.0 | 0.52 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 3.00 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.05048 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357885 -380.47138 -380.47138 -35.980094 -399.90188 236.17553 55.786073 -380.47138 0 357900 -380.47147 -380.47147 -11.807287 -8.893482 -3.8554205 -22.672957 -380.47147 0 358000 -380.47147 -380.47147 -1.4059102 -0.57488622 -1.9887815 -1.654063 -380.47147 0 358100 -380.47147 -380.47147 -1.0413207 -0.56344702 -1.6519585 -0.90855667 -380.47147 0 358200 -380.47147 -380.47147 -0.36513487 0.23932785 -0.827372 -0.50736047 -380.47147 0 358300 -380.47147 -380.47147 0.032007587 0.056460842 0.033658 0.0059039205 -380.47147 0 358400 -380.47147 -380.47147 0.013806432 0.014982456 0.012835963 0.013600877 -380.47147 0 358426 -380.47147 -380.47147 0.0020603975 0.0041276267 -0.0020700623 0.0041236279 -380.47147 0 Loop time of 0.487841 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471384908 -380.47147404 -380.47147404 Force two-norm initial, final = 0.4089 5.49623e-06 Force max component initial, final = 0.349277 3.60602e-06 Final line search alpha, max atom move = 1 3.60602e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42491 | 0.42491 | 0.42491 | 0.0 | 87.10 Neigh | 0.0032439 | 0.0032439 | 0.0032439 | 0.0 | 0.66 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 2.88 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.10 Other | | 0.04503 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 358426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358426 -380.40908 -380.40908 129.85158 117.06672 -181.61781 454.10584 -380.40908 0 358500 -380.40975 -380.40975 -4.4190981 -6.8623324 -4.6210663 -1.7738957 -380.40975 0 358600 -380.40976 -380.40976 0.50167759 0.50621441 -0.31275272 1.3115711 -380.40976 0 358700 -380.40976 -380.40976 0.43388383 0.49422539 1.0104038 -0.2029777 -380.40976 0 358800 -380.40976 -380.40976 -0.19188999 -0.48992636 -0.069079107 -0.016664505 -380.40976 0 358900 -380.40976 -380.40976 -0.0001012396 -0.00073545974 -0.0013754973 0.0018072382 -380.40976 0 359000 -380.40976 -380.40976 -3.6513644e-07 -2.5706316e-06 1.5882527e-05 -1.4407305e-05 -380.40976 0 359100 -380.40976 -380.40976 1.0223465e-07 8.3964453e-08 1.0676561e-07 1.1597388e-07 -380.40976 0 359200 -380.40976 -380.40976 -8.6075115e-09 -2.127857e-08 -4.3711267e-09 -1.7283755e-10 -380.40976 0 359285 -380.40976 -380.40976 3.2919604e-09 1.1021781e-09 2.6257945e-09 6.1479087e-09 -380.40976 0 Loop time of 0.803781 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40907679 -380.409758518 -380.409758518 Force two-norm initial, final = 0.446599 6.33223e-12 Force max component initial, final = 0.396608 5.36879e-12 Final line search alpha, max atom move = 1 5.36879e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68333 | 0.68333 | 0.68333 | 0.0 | 85.01 Neigh | 0.023269 | 0.023269 | 0.023269 | 0.0 | 2.89 Comm | 0.023947 | 0.023947 | 0.023947 | 0.0 | 2.98 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.11 Other | | 0.07221 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359285 -380.34715 -380.34715 -16.855071 -412.15335 154.58393 207.00421 -380.34715 0 359300 -380.34728 -380.34728 10.258669 29.228805 5.0252236 -3.4780212 -380.34728 0 359400 -380.3473 -380.3473 5.174578 3.5672325 5.3994096 6.5570918 -380.3473 0 359500 -380.3473 -380.3473 3.0918771 2.2678865 4.1872277 2.8205171 -380.3473 0 359600 -380.3473 -380.3473 2.4262553 2.9928876 1.7566349 2.5292433 -380.3473 0 359700 -380.3473 -380.3473 0.15649095 -0.66906425 0.54817215 0.59036495 -380.3473 0 359800 -380.3473 -380.3473 0.043327074 -0.22228329 0.23010567 0.12215884 -380.3473 0 359900 -380.3473 -380.3473 -0.030127208 -0.12519263 -0.0049747429 0.039785751 -380.3473 0 360000 -380.3473 -380.3473 0.0019271768 0.046330819 -0.041996522 0.0014472338 -380.3473 0 360100 -380.3473 -380.3473 2.4065252e-05 1.7435377e-05 2.5441487e-05 2.931889e-05 -380.3473 0 360168 -380.3473 -380.3473 1.4154775e-08 -5.1142898e-08 -2.4695759e-08 1.1830298e-07 -380.3473 0 Loop time of 0.790014 on 1 procs for 883 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 = -380.347148835 -380.347304887 -380.347304887 Force two-norm initial, final = 0.425536 1.23928e-10 Force max component initial, final = 0.36 1.03319e-10 Final line search alpha, max atom move = 1 1.03319e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68694 | 0.68694 | 0.68694 | 0.0 | 86.95 Neigh | 0.0051529 | 0.0051529 | 0.0051529 | 0.0 | 0.65 Comm | 0.023215 | 0.023215 | 0.023215 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.07372 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360168 -380.26887 -380.26887 -7.1260693 -445.57713 82.50637 341.69255 -380.26887 0 360200 -380.26926 -380.26926 2.5633449 1.3661455 3.0741001 3.2497892 -380.26926 0 360300 -380.26928 -380.26928 -0.2565772 0.15073353 1.5685121 -2.4889772 -380.26928 0 360400 -380.26928 -380.26928 -0.4354918 -0.44257839 -0.10743833 -0.75645868 -380.26928 0 360500 -380.26928 -380.26928 0.90813343 0.83036225 1.2228738 0.67116424 -380.26928 0 360600 -380.26928 -380.26928 0.017357517 -0.033390007 0.055684616 0.029777941 -380.26928 0 360700 -380.26928 -380.26928 6.8856234e-05 -2.3670125e-05 -0.00015395984 0.00038419867 -380.26928 0 360800 -380.26928 -380.26928 1.6564562e-06 2.3017376e-06 -3.5658471e-07 3.0242159e-06 -380.26928 0 360900 -380.26928 -380.26928 2.7871962e-07 1.0999419e-06 -1.8197258e-07 -8.1810446e-08 -380.26928 0 360990 -380.26928 -380.26928 -1.8090639e-09 5.2842942e-11 -1.7130017e-09 -3.7670329e-09 -380.26928 0 Loop time of 0.757205 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.268874236 -380.269281858 -380.269281858 Force two-norm initial, final = 0.49874 4.57973e-12 Force max component initial, final = 0.389189 3.28966e-12 Final line search alpha, max atom move = 1 3.28966e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6484 | 0.6484 | 0.6484 | 0.0 | 85.63 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.49 Comm | 0.022123 | 0.022123 | 0.022123 | 0.0 | 2.92 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.06691 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360990 -380.18181 -380.18181 30.232102 -417.32208 42.902861 465.11553 -380.18181 0 361000 -380.18251 -380.18251 51.158768 98.866867 40.05727 14.552166 -380.18251 0 361100 -380.18266 -380.18266 10.056182 10.849687 11.625535 7.6933254 -380.18266 0 361200 -380.18266 -380.18266 -0.29216922 -1.0670789 1.386925 -1.1963538 -380.18266 0 361300 -380.18266 -380.18266 -0.27344329 0.1497594 -0.81338344 -0.15670584 -380.18266 0 361400 -380.18266 -380.18266 0.035518248 0.038064912 0.035136875 0.033352958 -380.18266 0 361500 -380.18266 -380.18266 0.00065102537 0.0042174891 -0.0043962438 0.0021318308 -380.18266 0 361600 -380.18266 -380.18266 3.5005919e-05 3.6753227e-05 2.7260277e-05 4.1004254e-05 -380.18266 0 361700 -380.18266 -380.18266 2.1477387e-06 3.4860061e-06 6.7317586e-07 2.2840342e-06 -380.18266 0 361800 -380.18266 -380.18266 -4.4397587e-09 -3.4541438e-09 -3.0128663e-09 -6.8522661e-09 -380.18266 0 361873 -380.18266 -380.18266 -1.7366568e-09 -6.9472434e-10 1.0091519e-09 -5.5243979e-09 -380.18266 0 Loop time of 0.831509 on 1 procs for 883 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 = -380.181814343 -380.182661828 -380.182661828 Force two-norm initial, final = 0.554474 5.11167e-12 Force max component initial, final = 0.406252 4.82419e-12 Final line search alpha, max atom move = 1 4.82419e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70713 | 0.70713 | 0.70713 | 0.0 | 85.04 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 3.02 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 2.98 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.07349 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361873 -380.09543 -380.09543 97.354786 -270.10452 45.672046 516.49683 -380.09543 0 361900 -380.09653 -380.09653 65.86592 8.936108 45.90675 142.7549 -380.09653 0 362000 -380.09659 -380.09659 2.6535417 0.45208023 9.0840993 -1.5755545 -380.09659 0 362100 -380.09659 -380.09659 0.70818397 1.3487852 -0.1862003 0.96196699 -380.09659 0 362200 -380.09659 -380.09659 1.0555735 1.3267585 0.3364653 1.5034968 -380.09659 0 362300 -380.0966 -380.0966 -0.13751292 -0.18929692 -0.056246737 -0.16699509 -380.0966 0 362400 -380.0966 -380.0966 -2.2739898e-05 7.5546937e-05 -6.1903614e-05 -8.1863017e-05 -380.0966 0 362500 -380.0966 -380.0966 -9.0722521e-06 4.1032136e-05 -4.4784168e-05 -2.3464724e-05 -380.0966 0 362600 -380.0966 -380.0966 -3.0401686e-06 -1.792567e-06 -4.2218068e-06 -3.1061321e-06 -380.0966 0 362700 -380.0966 -380.0966 -1.1517832e-08 -1.1117339e-08 -5.2307418e-09 -1.8205416e-08 -380.0966 0 362734 -380.0966 -380.0966 -8.3582795e-10 -3.0769657e-09 1.5264081e-10 4.1684103e-10 -380.0966 0 Loop time of 0.823449 on 1 procs for 861 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 = -380.095429743 -380.096595027 -380.096595027 Force two-norm initial, final = 0.522863 3.18275e-12 Force max component initial, final = 0.451143 2.6883e-12 Final line search alpha, max atom move = 1 2.6883e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70042 | 0.70042 | 0.70042 | 0.0 | 85.06 Neigh | 0.025818 | 0.025818 | 0.025818 | 0.0 | 3.14 Comm | 0.024102 | 0.024102 | 0.024102 | 0.0 | 2.93 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.07212 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 362734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362734 -380.01894 -380.01894 110.13996 -182.2067 55.557025 457.06955 -380.01894 0 362800 -380.01996 -380.01996 -9.7613471 -15.181371 3.4805696 -17.58324 -380.01996 0 362900 -380.01997 -380.01997 -0.41188263 0.33830241 -2.7252975 1.1513473 -380.01997 0 363000 -380.01997 -380.01997 0.12590129 0.5196788 0.2845197 -0.42649464 -380.01997 0 363100 -380.01997 -380.01997 -0.0016341418 -0.035758584 0.03704436 -0.0061882015 -380.01997 0 363200 -380.01997 -380.01997 -0.00035656919 -0.0007285018 -0.0011307994 0.00078959365 -380.01997 0 363300 -380.01997 -380.01997 1.0853454e-07 -1.3240933e-06 1.4028046e-06 2.4689225e-07 -380.01997 0 363400 -380.01997 -380.01997 -4.0047324e-09 1.185307e-08 -2.455121e-08 6.8394255e-10 -380.01997 0 363500 -380.01997 -380.01997 -6.1127965e-09 -2.4142781e-09 -1.1461009e-08 -4.4631029e-09 -380.01997 0 363522 -380.01997 -380.01997 -1.0572685e-09 -1.2503638e-09 -4.5624697e-11 -1.875817e-09 -380.01997 0 Loop time of 0.712493 on 1 procs for 788 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 = -380.018942476 -380.019966965 -380.019966965 Force two-norm initial, final = 0.445894 3.33444e-12 Force max component initial, final = 0.399268 1.63842e-12 Final line search alpha, max atom move = 1 1.63842e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61578 | 0.61578 | 0.61578 | 0.0 | 86.43 Neigh | 0.014388 | 0.014388 | 0.014388 | 0.0 | 2.02 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 2.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.10 Other | | 0.06129 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 363522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363522 -379.95679 -379.95679 21.657933 -288.8507 49.739618 304.08488 -379.95679 0 363600 -379.9573 -379.9573 -0.95308882 4.3995391 -9.2371116 1.9783061 -379.9573 0 363700 -379.9573 -379.9573 0.29190975 -0.21394937 -0.043512582 1.1331912 -379.9573 0 363800 -379.9573 -379.9573 -0.0023993527 -0.074514538 0.021243961 0.046072518 -379.9573 0 363900 -379.9573 -379.9573 0.0011138456 0.0043472757 -0.0020881085 0.0010823696 -379.9573 0 364000 -379.9573 -379.9573 6.8007394e-08 -1.0621067e-06 -3.3827783e-07 1.6044067e-06 -379.9573 0 364045 -379.9573 -379.9573 -5.4809009e-09 -4.4589052e-09 -4.7807233e-09 -7.2030741e-09 -379.9573 0 Loop time of 0.529307 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.956791445 -379.95730481 -379.95730481 Force two-norm initial, final = 0.37671 1.01095e-11 Force max component initial, final = 0.265655 6.29198e-12 Final line search alpha, max atom move = 1 6.29198e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4519 | 0.4519 | 0.4519 | 0.0 | 85.38 Neigh | 0.015274 | 0.015274 | 0.015274 | 0.0 | 2.89 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 2.89 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.04625 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364045 -379.91069 -379.91069 -34.425072 -307.99894 32.04419 172.67953 -379.91069 0 364100 -379.91086 -379.91086 1.976181 4.8414456 3.8296308 -2.7425335 -379.91086 0 364200 -379.91087 -379.91087 -0.84306878 -1.8456974 -2.4121163 1.7286074 -379.91087 0 364300 -379.91087 -379.91087 0.56192015 0.36620577 0.57760761 0.74194707 -379.91087 0 364400 -379.91087 -379.91087 -0.13939236 -0.13261411 -0.14587651 -0.13968645 -379.91087 0 364500 -379.91087 -379.91087 0.00072496623 0.00040978796 0.00050547464 0.0012596361 -379.91087 0 364600 -379.91087 -379.91087 -1.5820598e-06 6.0652088e-05 -7.8403497e-05 1.300523e-05 -379.91087 0 364700 -379.91087 -379.91087 4.5558279e-09 -1.2469665e-08 -9.6481941e-10 2.7101968e-08 -379.91087 0 364752 -379.91087 -379.91087 2.5684304e-10 -5.7682778e-09 -4.2612414e-09 1.0800048e-08 -379.91087 0 Loop time of 0.680025 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.910689406 -379.910873687 -379.910873687 Force two-norm initial, final = 0.312677 1.30044e-11 Force max component initial, final = 0.269083 9.43431e-12 Final line search alpha, max atom move = 1 9.43431e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59005 | 0.59005 | 0.59005 | 0.0 | 86.77 Neigh | 0.012076 | 0.012076 | 0.012076 | 0.0 | 1.78 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 2.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.05816 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364752 -379.88441 -379.88441 -26.59856 -168.05022 6.0719216 82.182617 -379.88441 0 364800 -379.88444 -379.88444 -0.57824847 4.4877091 -1.2506828 -4.9717717 -379.88444 0 364900 -379.88444 -379.88444 -1.5478778 -2.0222953 -1.1665277 -1.4548104 -379.88444 0 365000 -379.88444 -379.88444 -0.047792139 -0.099894841 -0.021078658 -0.022402918 -379.88444 0 365098 -379.88444 -379.88444 -0.086177402 -0.12441014 -0.035485037 -0.09863703 -379.88444 0 Loop time of 0.353702 on 1 procs for 346 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 = -379.884406788 -379.884444501 -379.884444501 Force two-norm initial, final = 0.164431 0.00015414 Force max component initial, final = 0.146815 0.000108698 Final line search alpha, max atom move = 1 0.000108698 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30543 | 0.30543 | 0.30543 | 0.0 | 86.35 Neigh | 0.0060887 | 0.0060887 | 0.0060887 | 0.0 | 1.72 Comm | 0.010135 | 0.010135 | 0.010135 | 0.0 | 2.87 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.10 Other | | 0.03163 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 365098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365098 -379.88093 -379.88093 0.59359856 22.728371 -22.085813 1.1382373 -379.88093 0 365100 -379.88093 -379.88093 41.516627 36.32117 47.229182 40.999527 -379.88093 0 365200 -379.88094 -379.88094 -0.2275 0.071741467 -0.51350642 -0.24073505 -379.88094 0 365300 -379.88094 -379.88094 -0.00036351987 -0.00057554577 -0.00053817133 2.315748e-05 -379.88094 0 365400 -379.88094 -379.88094 -7.5805993e-07 -5.4407863e-07 -1.0300052e-06 -7.0009594e-07 -379.88094 0 365456 -379.88094 -379.88094 -1.2510257e-06 -1.3601955e-06 -1.1681772e-06 -1.2247044e-06 -379.88094 0 Loop time of 0.332563 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.880926323 -379.880935699 -379.880935699 Force two-norm initial, final = 0.0300911 1.90164e-09 Force max component initial, final = 0.0198561 1.18828e-09 Final line search alpha, max atom move = 1 1.18828e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29335 | 0.29335 | 0.29335 | 0.0 | 88.21 Neigh | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.25 Comm | 0.0091858 | 0.0091858 | 0.0091858 | 0.0 | 2.76 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.10 Other | | 0.02879 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 365456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365456 -379.90077 -379.90077 14.101778 181.09432 -45.387189 -93.4018 -379.90077 0 365500 -379.90088 -379.90088 -0.92149606 -5.7812423 0.89902274 2.1177314 -379.90088 0 365600 -379.90089 -379.90089 -0.46668386 -1.7698414 -0.32640392 0.69619375 -379.90089 0 365700 -379.90089 -379.90089 0.21136174 0.085081456 0.3076619 0.24134188 -379.90089 0 365800 -379.90089 -379.90089 -0.073376071 -0.17223226 -0.029033429 -0.018862527 -379.90089 0 365900 -379.90089 -379.90089 0.00015905249 2.7564702e-05 0.00027121961 0.00017837316 -379.90089 0 366000 -379.90089 -379.90089 1.6766445e-07 3.8063116e-07 3.4061794e-07 -2.1825575e-07 -379.90089 0 366100 -379.90089 -379.90089 -9.8512942e-08 -9.2020949e-08 -1.1864446e-07 -8.4873421e-08 -379.90089 0 366106 -379.90089 -379.90089 -3.6748527e-09 -5.2242535e-09 -5.8989461e-09 9.8641457e-11 -379.90089 0 Loop time of 0.640272 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.900767864 -379.900886167 -379.900886167 Force two-norm initial, final = 0.185895 1.22498e-11 Force max component initial, final = 0.158208 5.15357e-12 Final line search alpha, max atom move = 1 5.15357e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55592 | 0.55592 | 0.55592 | 0.0 | 86.83 Neigh | 0.010848 | 0.010848 | 0.010848 | 0.0 | 1.69 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 2.78 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.10 Other | | 0.05493 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 20 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 : 366106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366106 -379.94276 -379.94276 -27.557058 201.02901 -58.140965 -225.55922 -379.94276 0 366200 -379.94323 -379.94323 -3.5055745 -2.2765614 -4.2021743 -4.0379878 -379.94323 0 366300 -379.94323 -379.94323 -0.52079298 -0.84330796 -0.65552806 -0.063542929 -379.94323 0 366400 -379.94323 -379.94323 0.0092693988 -0.091049995 -0.077169129 0.19602732 -379.94323 0 366500 -379.94323 -379.94323 0.0024747756 0.015346485 -0.00034735294 -0.0075748052 -379.94323 0 366600 -379.94323 -379.94323 -0.00061175159 -0.0023863034 -0.0032069511 0.0037579997 -379.94323 0 366700 -379.94323 -379.94323 -3.1097256e-06 1.6564968e-05 -1.1312697e-05 -1.4581447e-05 -379.94323 0 366800 -379.94323 -379.94323 3.1755842e-08 -3.8215571e-07 1.6635342e-07 3.1106982e-07 -379.94323 0 366900 -379.94323 -379.94323 2.87289e-08 8.9748904e-09 -2.7796452e-08 1.0500826e-07 -379.94323 0 366996 -379.94323 -379.94323 3.9306294e-09 3.0887842e-09 1.0111929e-08 -1.4088251e-09 -379.94323 0 Loop time of 0.857478 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.942758295 -379.943230887 -379.943230887 Force two-norm initial, final = 0.277315 1.06846e-11 Force max component initial, final = 0.19705 8.83335e-12 Final line search alpha, max atom move = 1 8.83335e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7367 | 0.7367 | 0.7367 | 0.0 | 85.91 Neigh | 0.024822 | 0.024822 | 0.024822 | 0.0 | 2.89 Comm | 0.024069 | 0.024069 | 0.024069 | 0.0 | 2.81 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.09 Other | | 0.07093 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 56 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 : 366996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366996 -380.00627 -380.00627 -102.82542 120.86814 -59.19211 -370.15229 -380.00627 0 367000 -380.00664 -380.00664 -517.7092 -704.53345 -144.48707 -704.10709 -380.00664 0 367100 -380.00733 -380.00733 -1.1919169 -19.646748 39.909234 -23.838237 -380.00733 0 367200 -380.00734 -380.00734 -0.97895305 -2.1496257 -0.86454796 0.077314472 -380.00734 0 367300 -380.00734 -380.00734 0.32725983 0.28691083 0.30040208 0.39446659 -380.00734 0 367400 -380.00734 -380.00734 -0.19402731 -0.26372033 -0.1132432 -0.2051184 -380.00734 0 367441 -380.00734 -380.00734 -0.0054840709 0.088773592 -0.076379456 -0.028846348 -380.00734 0 Loop time of 0.484587 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.006268329 -380.00734258 -380.00734258 Force two-norm initial, final = 0.358426 0.000106793 Force max component initial, final = 0.323342 7.7529e-05 Final line search alpha, max atom move = 1 7.7529e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37974 | 0.37974 | 0.37974 | 0.0 | 78.36 Neigh | 0.052001 | 0.052001 | 0.052001 | 0.0 | 10.73 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 3.17 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.08 Other | | 0.03703 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367441 -380.08779 -380.08779 -68.370753 242.68659 -47.886216 -399.91263 -380.08779 0 367500 -380.08891 -380.08891 -14.280885 5.6402031 -38.702373 -9.7804856 -380.08891 0 367600 -380.08893 -380.08893 -2.1996011 -1.5076898 -10.078455 4.9873417 -380.08893 0 367700 -380.08893 -380.08893 0.56221841 -0.81959513 0.44810716 2.0581432 -380.08893 0 367800 -380.08893 -380.08893 0.29102648 0.84284397 -0.66040029 0.69063576 -380.08893 0 367900 -380.08893 -380.08893 0.00084963055 0.028261065 0.011649682 -0.037361855 -380.08893 0 368000 -380.08893 -380.08893 0.00010922588 -0.00061667021 0.0018265039 -0.00088215607 -380.08893 0 368100 -380.08893 -380.08893 5.4230744e-05 0.00014157497 -1.598293e-05 3.7100196e-05 -380.08893 0 368200 -380.08893 -380.08893 2.2573295e-07 4.4759519e-07 -5.7869083e-08 2.8747273e-07 -380.08893 0 368291 -380.08893 -380.08893 4.5918481e-09 2.8738249e-08 -1.2149648e-08 -2.813056e-09 -380.08893 0 Loop time of 0.885392 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.08778687 -380.088932687 -380.088932687 Force two-norm initial, final = 0.423692 2.86222e-11 Force max component initial, final = 0.34928 2.50923e-11 Final line search alpha, max atom move = 1 2.50923e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74952 | 0.74952 | 0.74952 | 0.0 | 84.65 Neigh | 0.035528 | 0.035528 | 0.035528 | 0.0 | 4.01 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 2.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.10 Other | | 0.074 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 70 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 : 368291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368291 -380.17706 -380.17706 30.957467 450.5145 -45.890271 -311.75183 -380.17706 0 368300 -380.17756 -380.17756 -127.14235 -272.84548 -134.66374 26.082167 -380.17756 0 368400 -380.17773 -380.17773 -22.566617 -25.96513 -11.958172 -29.776548 -380.17773 0 368500 -380.17774 -380.17774 -0.59578585 -0.62816261 -1.0412428 -0.11795211 -380.17774 0 368600 -380.17774 -380.17774 0.023158123 -0.089618597 -0.00063302731 0.15972599 -380.17774 0 368700 -380.17774 -380.17774 0.0060159494 0.027364909 0.00085526763 -0.010172328 -380.17774 0 368800 -380.17774 -380.17774 0.0050786792 0.005483986 0.0026041222 0.0071479295 -380.17774 0 368900 -380.17774 -380.17774 0.00056092139 -0.0030749533 0.0056193753 -0.00086165789 -380.17774 0 369000 -380.17774 -380.17774 5.6446194e-08 -0.00044176133 0.00050849618 -6.6565514e-05 -380.17774 0 369100 -380.17774 -380.17774 7.3624819e-09 1.3623801e-07 -2.4410612e-07 1.2995555e-07 -380.17774 0 369161 -380.17774 -380.17774 -6.262872e-11 3.8994062e-09 4.2769001e-09 -8.3641925e-09 -380.17774 0 Loop time of 0.943214 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.177056537 -380.177739304 -380.177739304 Force two-norm initial, final = 0.486702 1.24524e-11 Force max component initial, final = 0.393421 7.30568e-12 Final line search alpha, max atom move = 1 7.30568e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76549 | 0.76549 | 0.76549 | 0.0 | 81.16 Neigh | 0.073243 | 0.073243 | 0.073243 | 0.0 | 7.77 Comm | 0.028176 | 0.028176 | 0.028176 | 0.0 | 2.99 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.07524 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 147 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369161 -380.26233 -380.26233 90.948792 527.90287 -85.262462 -169.79403 -380.26233 0 369200 -380.26257 -380.26257 2.4836181 1.879452 -3.8004582 9.3718604 -380.26257 0 369300 -380.26258 -380.26258 1.0100442 -1.6532477 0.84394942 3.8394309 -380.26258 0 369400 -380.26258 -380.26258 4.4403574 4.526094 4.6524936 4.1424845 -380.26258 0 369500 -380.26258 -380.26258 0.55076286 0.51527488 -0.52354173 1.6605554 -380.26258 0 369600 -380.26258 -380.26258 0.014600419 -0.052570817 -0.065842827 0.1622149 -380.26258 0 369700 -380.26258 -380.26258 0.014111034 0.0074595849 0.048014055 -0.013140538 -380.26258 0 369737 -380.26258 -380.26258 -0.0012411559 -0.0059830202 0.0018355019 0.00042405061 -380.26258 0 Loop time of 0.572173 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262328163 -380.262579196 -380.262579196 Force two-norm initial, final = 0.491747 9.97991e-06 Force max component initial, final = 0.460988 5.22309e-06 Final line search alpha, max atom move = 1 5.22309e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49155 | 0.49155 | 0.49155 | 0.0 | 85.91 Neigh | 0.016472 | 0.016472 | 0.016472 | 0.0 | 2.88 Comm | 0.016075 | 0.016075 | 0.016075 | 0.0 | 2.81 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.04743 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 369737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369737 -380.33446 -380.33446 110.23186 516.91016 -151.07169 -35.14288 -380.33446 0 369800 -380.33456 -380.33456 -1.0476292 -1.4048003 -0.53280419 -1.2052831 -380.33456 0 369900 -380.33456 -380.33456 -1.3412382 -1.0916223 -1.9686725 -0.96341987 -380.33456 0 370000 -380.33456 -380.33456 -0.066360269 0.0034565613 0.055964032 -0.2585014 -380.33456 0 370100 -380.33456 -380.33456 -0.41781134 -0.52408299 0.27146536 -1.0008164 -380.33456 0 370200 -380.33456 -380.33456 0.00016880537 -0.00032935834 0.00065055685 0.0001852176 -380.33456 0 370300 -380.33456 -380.33456 4.9785148e-07 2.2086307e-07 7.8725448e-07 4.854369e-07 -380.33456 0 370400 -380.33456 -380.33456 -2.9859431e-09 2.2873291e-08 -2.2227568e-08 -9.6035522e-09 -380.33456 0 370500 -380.33456 -380.33456 -6.8652878e-10 1.074312e-09 2.5878931e-10 -3.3926876e-09 -380.33456 0 Loop time of 0.738621 on 1 procs for 763 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 = -380.334462927 -380.334562151 -380.334562151 Force two-norm initial, final = 0.471395 3.56673e-12 Force max component initial, final = 0.451409 2.96318e-12 Final line search alpha, max atom move = 1 2.96318e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65125 | 0.65125 | 0.65125 | 0.0 | 88.17 Neigh | 0.0033629 | 0.0033629 | 0.0033629 | 0.0 | 0.46 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 2.68 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.10 Other | | 0.06329 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370500 -380.387 -380.387 88.688177 449.06759 -226.31076 43.307708 -380.387 0 370600 -380.38709 -380.38709 -0.29268202 2.4572792 -1.271353 -2.0639722 -380.38709 0 370700 -380.3871 -380.3871 -0.0040223815 -0.019040468 0.011564698 -0.0045913746 -380.3871 0 370800 -380.3871 -380.3871 -0.0013824091 -0.0018112186 -0.00030633013 -0.0020296786 -380.3871 0 370900 -380.3871 -380.3871 -4.1827368e-09 3.0797208e-07 -4.3674013e-07 1.1621984e-07 -380.3871 0 370931 -380.3871 -380.3871 -1.1963968e-08 -1.1606449e-08 -1.3291405e-08 -1.099405e-08 -380.3871 0 Loop time of 0.417551 on 1 procs for 431 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 = -380.387003363 -380.387095052 -380.387095052 Force two-norm initial, final = 0.440965 3.67445e-11 Force max component initial, final = 0.392191 1.16114e-11 Final line search alpha, max atom move = 1 1.16114e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36749 | 0.36749 | 0.36749 | 0.0 | 88.01 Neigh | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.55 Comm | 0.011404 | 0.011404 | 0.011404 | 0.0 | 2.73 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.0359 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 370931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370931 -380.41689 -380.41689 59.908485 360.72769 -255.03208 74.029846 -380.41689 0 371000 -380.41698 -380.41698 -0.84414746 -1.9039799 -1.6840389 1.0555764 -380.41698 0 371100 -380.41698 -380.41698 -0.59440847 -0.52251453 -0.50995112 -0.75075976 -380.41698 0 371200 -380.41698 -380.41698 -0.052653903 0.070200547 0.074675247 -0.3028375 -380.41698 0 371300 -380.41698 -380.41698 0.081124474 0.2346147 0.3532379 -0.34447917 -380.41698 0 371400 -380.41698 -380.41698 2.2878149e-05 0.00078106247 0.00013127064 -0.00084369866 -380.41698 0 371500 -380.41698 -380.41698 -1.4946079e-06 -8.5880618e-06 -4.4014506e-06 8.5056888e-06 -380.41698 0 371600 -380.41698 -380.41698 7.951057e-09 5.5493939e-09 1.4091303e-08 4.2124739e-09 -380.41698 0 371700 -380.41698 -380.41698 -4.5403207e-08 -5.7071183e-08 -6.9594411e-09 -7.2178998e-08 -380.41698 0 371704 -380.41698 -380.41698 -2.4819374e-09 1.3706847e-09 -4.0143682e-09 -4.8021288e-09 -380.41698 0 Loop time of 0.761488 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416885555 -380.416975961 -380.416975961 Force two-norm initial, final = 0.391586 8.68036e-12 Force max component initial, final = 0.31506 4.19428e-12 Final line search alpha, max atom move = 1 4.19428e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67299 | 0.67299 | 0.67299 | 0.0 | 88.38 Neigh | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.28 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 2.66 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.06525 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 371704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371704 -380.42443 -380.42443 40.375904 265.62035 -229.24132 84.748689 -380.42443 0 371800 -380.42451 -380.42451 -1.514952 -2.8841258 -1.4828823 -0.1778478 -380.42451 0 371900 -380.42451 -380.42451 -0.01626497 -0.063263424 -0.07548832 0.089956833 -380.42451 0 372000 -380.42451 -380.42451 0.17667055 0.18800131 0.12519074 0.21681961 -380.42451 0 372100 -380.42451 -380.42451 -5.7462748e-05 -0.001028313 0.00049259171 0.00036333307 -380.42451 0 372200 -380.42451 -380.42451 -1.6764123e-05 -1.4580599e-05 -1.9253338e-05 -1.6458433e-05 -380.42451 0 372254 -380.42451 -380.42451 -2.5418165e-08 -4.607913e-07 3.3470151e-07 4.9835299e-08 -380.42451 0 Loop time of 0.552408 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.424430758 -380.424511317 -380.424511317 Force two-norm initial, final = 0.315886 5.1733e-10 Force max component initial, final = 0.232005 4.02419e-10 Final line search alpha, max atom move = 1 4.02419e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47536 | 0.47536 | 0.47536 | 0.0 | 86.05 Neigh | 0.014924 | 0.014924 | 0.014924 | 0.0 | 2.70 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 2.76 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04624 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 34 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 : 372254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372254 -380.4113 -380.4113 24.862272 147.36648 -176.54507 103.76541 -380.4113 0 372300 -380.41137 -380.41137 -12.470272 -8.9946187 -15.312174 -13.104023 -380.41137 0 372400 -380.41138 -380.41138 -4.7391648 -5.7331085 -1.5829686 -6.9014173 -380.41138 0 372500 -380.41138 -380.41138 1.3508603 0.7908596 1.5838964 1.677825 -380.41138 0 372600 -380.41138 -380.41138 -0.36251264 -0.85280274 -0.27584222 0.041107023 -380.41138 0 372700 -380.41138 -380.41138 0.013199969 0.013692764 0.020288652 0.0056184893 -380.41138 0 372800 -380.41138 -380.41138 0.00011803193 9.3411268e-05 8.0519089e-05 0.00018016543 -380.41138 0 372900 -380.41138 -380.41138 -3.433844e-05 -3.1849231e-05 -4.3931915e-05 -2.7234175e-05 -380.41138 0 373000 -380.41138 -380.41138 -5.2097098e-08 1.302438e-06 3.335571e-06 -4.7943003e-06 -380.41138 0 373042 -380.41138 -380.41138 4.9602216e-08 4.6444133e-08 3.4087316e-08 6.82752e-08 -380.41138 0 Loop time of 0.755825 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411300854 -380.411378639 -380.411378639 Force two-norm initial, final = 0.221573 9.45236e-11 Force max component initial, final = 0.154209 5.96351e-11 Final line search alpha, max atom move = 1 5.96351e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66611 | 0.66611 | 0.66611 | 0.0 | 88.13 Neigh | 0.0044091 | 0.0044091 | 0.0044091 | 0.0 | 0.58 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.68 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.10 Other | | 0.06418 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 373042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373042 -380.37914 -380.37914 16.901581 26.775974 -115.16349 139.09226 -380.37914 0 373100 -380.37923 -380.37923 6.6266012 12.464538 -1.7947328 9.2099985 -380.37923 0 373200 -380.37924 -380.37924 0.85406397 1.163421 0.47735845 0.92141248 -380.37924 0 373300 -380.37924 -380.37924 -0.074942021 -0.015220262 -0.14208362 -0.067522178 -380.37924 0 373400 -380.37924 -380.37924 -0.46851005 -0.50087773 -0.37781885 -0.52683357 -380.37924 0 373500 -380.37924 -380.37924 -5.9864888e-06 4.8949973e-06 -1.4947707e-05 -7.9067572e-06 -380.37924 0 373600 -380.37924 -380.37924 -1.214192e-07 -8.0351426e-08 6.335426e-08 -3.4726044e-07 -380.37924 0 373700 -380.37924 -380.37924 -2.731796e-08 -8.6915838e-08 1.5956062e-08 -1.0994103e-08 -380.37924 0 373780 -380.37924 -380.37924 -1.0227904e-09 2.2297955e-09 7.9600493e-10 -6.0941716e-09 -380.37924 0 Loop time of 0.751012 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379141033 -380.379236839 -380.379236839 Force two-norm initial, final = 0.161782 6.69969e-12 Force max component initial, final = 0.121499 5.32301e-12 Final line search alpha, max atom move = 1 5.32301e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6545 | 0.6545 | 0.6545 | 0.0 | 87.15 Neigh | 0.010466 | 0.010466 | 0.010466 | 0.0 | 1.39 Comm | 0.020521 | 0.020521 | 0.020521 | 0.0 | 2.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.10 Other | | 0.06465 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 373780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373780 -380.32923 -380.32923 6.1558131 -98.407988 -53.341922 170.21735 -380.32923 0 373800 -380.32933 -380.32933 1.8255148 0.23826953 6.7416417 -1.5033668 -380.32933 0 373900 -380.32935 -380.32935 0.6907696 1.6095498 1.0183706 -0.55561164 -380.32935 0 374000 -380.32935 -380.32935 -0.026448442 -0.21695344 -0.11128974 0.24889785 -380.32935 0 374100 -380.32935 -380.32935 0.00057171893 0.051332992 0.020092397 -0.069710233 -380.32935 0 374200 -380.32935 -380.32935 -0.00047535767 -5.6963536e-05 -0.00096650988 -0.0004025996 -380.32935 0 374300 -380.32935 -380.32935 3.7809562e-09 -2.7759754e-08 -8.0971165e-09 4.719974e-08 -380.32935 0 374400 -380.32935 -380.32935 -2.3158734e-09 -8.1232939e-09 -1.567438e-09 2.7431119e-09 -380.32935 0 374426 -380.32935 -380.32935 -3.7783095e-09 -1.0538768e-09 -2.2236503e-09 -8.0574013e-09 -380.32935 0 Loop time of 0.638492 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.329230274 -380.329350038 -380.329350038 Force two-norm initial, final = 0.180619 7.76595e-12 Force max component initial, final = 0.148692 7.03785e-12 Final line search alpha, max atom move = 1 7.03785e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55618 | 0.55618 | 0.55618 | 0.0 | 87.11 Neigh | 0.010859 | 0.010859 | 0.010859 | 0.0 | 1.70 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 2.70 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.09 Other | | 0.05349 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374426 -380.26209 -380.26209 2.936113 -200.27699 2.5337275 206.5516 -380.26209 0 374500 -380.26226 -380.26226 4.5506932 6.0652909 3.4400049 4.146784 -380.26226 0 374600 -380.26226 -380.26226 2.0644166 1.5861223 4.0706942 0.53643335 -380.26226 0 374700 -380.26226 -380.26226 -2.9549718 -3.5322886 -2.104763 -3.2278636 -380.26226 0 374800 -380.26226 -380.26226 -0.19964046 -0.18638881 -0.32112442 -0.091408134 -380.26226 0 374900 -380.26226 -380.26226 -0.0089850318 -0.0056737068 -0.011421242 -0.0098601465 -380.26226 0 375000 -380.26226 -380.26226 -0.00028902506 -0.001360624 0.0023152288 -0.00182168 -380.26226 0 375100 -380.26226 -380.26226 -0.00023341388 -0.0001632646 -0.0003591892 -0.00017778785 -380.26226 0 375200 -380.26226 -380.26226 4.9960069e-07 6.0213031e-08 6.906172e-07 7.4797185e-07 -380.26226 0 375264 -380.26226 -380.26226 -1.6212751e-08 -1.7253801e-08 -1.5059828e-08 -1.6324625e-08 -380.26226 0 Loop time of 0.792403 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262090364 -380.262264518 -380.262264518 Force two-norm initial, final = 0.254261 2.68218e-11 Force max component initial, final = 0.180435 1.50747e-11 Final line search alpha, max atom move = 1 1.50747e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6978 | 0.6978 | 0.6978 | 0.0 | 88.06 Neigh | 0.0066586 | 0.0066586 | 0.0066586 | 0.0 | 0.84 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 2.66 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.06595 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375264 -380.17789 -380.17789 12.881467 -274.54118 45.028724 268.15685 -380.17789 0 375300 -380.17821 -380.17821 -4.1282176 -11.157496 -7.461756 6.2345992 -380.17821 0 375400 -380.17822 -380.17822 -0.034029133 -0.1987234 0.051181063 0.045454931 -380.17822 0 375500 -380.17822 -380.17822 0.0079681929 0.12164577 -0.091869089 -0.0058720976 -380.17822 0 375600 -380.17822 -380.17822 0.00065436392 0.0021129586 -0.00043151675 0.00028164993 -380.17822 0 375700 -380.17822 -380.17822 5.6558202e-05 3.8016915e-05 -7.2129117e-05 0.00020378681 -380.17822 0 375795 -380.17822 -380.17822 -7.6387621e-10 -4.8824364e-10 -2.671313e-10 -1.5362537e-09 -380.17822 0 Loop time of 0.535722 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.177889814 -380.178219767 -380.178219767 Force two-norm initial, final = 0.342389 2.70376e-12 Force max component initial, final = 0.239832 1.34186e-12 Final line search alpha, max atom move = 1 1.34186e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46225 | 0.46225 | 0.46225 | 0.0 | 86.29 Neigh | 0.011511 | 0.011511 | 0.011511 | 0.0 | 2.15 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 2.74 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.10 Other | | 0.04662 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 375795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375795 -380.07777 -380.07777 15.394829 -368.50749 59.73601 354.95596 -380.07777 0 375800 -380.07827 -380.07827 -226.61192 -110.72292 -337.93863 -231.17421 -380.07827 0 375900 -380.07846 -380.07846 -3.1897287 -4.4326849 5.0745989 -10.2111 -380.07846 0 376000 -380.07846 -380.07846 -1.2670422 -2.5152926 -0.0046881012 -1.2811458 -380.07846 0 376100 -380.07846 -380.07846 -0.063887425 -0.61394239 0.33371137 0.088568744 -380.07846 0 376200 -380.07846 -380.07846 -0.0045719164 -0.007131201 -0.018905806 0.012321258 -380.07846 0 376300 -380.07846 -380.07846 -0.00017211399 -0.00019219713 -0.00012193887 -0.00020220596 -380.07846 0 376400 -380.07846 -380.07846 -8.0689994e-07 -1.0934578e-06 -4.6372404e-07 -8.6351802e-07 -380.07846 0 376498 -380.07846 -380.07846 2.2650044e-10 4.5531834e-10 1.1140732e-09 -8.8989023e-10 -380.07846 0 Loop time of 0.707178 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.077770806 -380.078462445 -380.078462445 Force two-norm initial, final = 0.458492 2.84074e-12 Force max component initial, final = 0.321925 9.73162e-13 Final line search alpha, max atom move = 1 9.73162e-13 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60647 | 0.60647 | 0.60647 | 0.0 | 85.76 Neigh | 0.019735 | 0.019735 | 0.019735 | 0.0 | 2.79 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 2.81 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.06027 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 376498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376498 -379.96521 -379.96521 13.654539 -448.72358 58.190148 431.49705 -379.96521 0 376500 -379.96535 -379.96535 131.51811 181.26559 74.518855 138.76989 -379.96535 0 376600 -379.96641 -379.96641 3.0399641 3.1148702 4.3888794 1.6161429 -379.96641 0 376700 -379.96641 -379.96641 0.10426703 1.2877057 -0.78073515 -0.1941695 -379.96641 0 376800 -379.96641 -379.96641 -0.33826347 0.31279368 -0.51397805 -0.81360603 -379.96641 0 376900 -379.96641 -379.96641 -0.001433903 -0.00022984149 -0.0043773467 0.00030547916 -379.96641 0 377000 -379.96641 -379.96641 -0.00029067953 -0.00091712103 -0.001892273 0.0019373554 -379.96641 0 377100 -379.96641 -379.96641 -1.4564088e-06 -2.8373389e-06 -1.1025566e-06 -4.2933077e-07 -379.96641 0 377200 -379.96641 -379.96641 1.8022577e-07 2.8658157e-07 1.9909552e-07 5.5000218e-08 -379.96641 0 377300 -379.96641 -379.96641 -1.1936843e-09 -3.2823878e-09 8.3069777e-10 -1.129363e-09 -379.96641 0 377322 -379.96641 -379.96641 -3.2895186e-09 -6.5540419e-09 1.7567964e-09 -5.0713104e-09 -379.96641 0 Loop time of 0.823125 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.965214881 -379.966412176 -379.966412176 Force two-norm initial, final = 0.558862 7.61619e-12 Force max component initial, final = 0.392011 5.72772e-12 Final line search alpha, max atom move = 1 5.72772e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7074 | 0.7074 | 0.7074 | 0.0 | 85.94 Neigh | 0.02297 | 0.02297 | 0.02297 | 0.0 | 2.79 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 2.80 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.06877 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377322 -379.84761 -379.84761 58.916893 -381.68163 74.022273 484.41004 -379.84761 0 377400 -379.84927 -379.84927 -22.259125 -36.787898 -18.540194 -11.449282 -379.84927 0 377500 -379.84928 -379.84928 -0.40063977 0.22019657 0.08678612 -1.508902 -379.84928 0 377600 -379.84928 -379.84928 0.14485968 0.19841773 0.18389487 0.052266448 -379.84928 0 377700 -379.84928 -379.84928 0.027624275 0.054246732 0.0087644508 0.019861642 -379.84928 0 377800 -379.84928 -379.84928 2.9496591e-07 -7.7448718e-07 -5.1750344e-07 2.1768884e-06 -379.84928 0 377803 -379.84928 -379.84928 -8.8887119e-08 8.6662949e-07 -2.0909112e-06 9.5762034e-07 -379.84928 0 Loop time of 0.50836 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.847606394 -379.849283359 -379.849283359 Force two-norm initial, final = 0.560671 6.575e-09 Force max component initial, final = 0.423203 2.01803e-09 Final line search alpha, max atom move = 1 2.01803e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42463 | 0.42463 | 0.42463 | 0.0 | 83.53 Neigh | 0.02632 | 0.02632 | 0.02632 | 0.0 | 5.18 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 2.88 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.09 Other | | 0.04219 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 377803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377803 -379.73521 -379.73521 117.0159 -238.33312 82.196099 507.18471 -379.73521 0 377900 -379.73715 -379.73715 -28.325357 -28.076861 -33.971049 -22.928161 -379.73715 0 378000 -379.73716 -379.73716 -1.2645908 -1.4855144 -1.0690508 -1.2392072 -379.73716 0 378100 -379.73716 -379.73716 0.39666823 0.70841948 0.98003965 -0.49845444 -379.73716 0 378200 -379.73716 -379.73716 0.084699633 0.1294176 -0.028336723 0.15301802 -379.73716 0 378300 -379.73716 -379.73716 0.00027301595 0.00047681862 0.00043774752 -9.5518297e-05 -379.73716 0 378400 -379.73716 -379.73716 7.7031381e-06 -6.2358561e-05 3.7441719e-05 4.8026256e-05 -379.73716 0 378500 -379.73716 -379.73716 4.9001043e-07 1.0672041e-08 5.7439578e-07 8.8496346e-07 -379.73716 0 378528 -379.73716 -379.73716 -4.9166322e-07 -4.2823923e-08 -9.4973961e-07 -4.8242612e-07 -379.73716 0 Loop time of 0.739693 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.735208883 -379.737159002 -379.737159002 Force two-norm initial, final = 0.516919 9.34983e-10 Force max component initial, final = 0.44314 8.29881e-10 Final line search alpha, max atom move = 1 8.29881e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63122 | 0.63122 | 0.63122 | 0.0 | 85.33 Neigh | 0.025517 | 0.025517 | 0.025517 | 0.0 | 3.45 Comm | 0.020667 | 0.020667 | 0.020667 | 0.0 | 2.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.09 Other | | 0.06147 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 378528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378528 -379.63792 -379.63792 138.16525 -141.17996 68.728372 486.94735 -379.63792 0 378600 -379.6397 -379.6397 -7.0259922 -9.9112176 -12.871549 1.7047901 -379.6397 0 378700 -379.63971 -379.63971 -2.3885654 -1.8919026 -2.5639249 -2.7098688 -379.63971 0 378800 -379.63971 -379.63971 0.17934229 0.1959773 0.33338986 0.008659698 -379.63971 0 378900 -379.63971 -379.63971 -0.0035173231 0.0083758935 -0.0031810649 -0.015746798 -379.63971 0 379000 -379.63971 -379.63971 -6.465381e-05 0.00012448276 -0.00027515423 -4.3289954e-05 -379.63971 0 379100 -379.63971 -379.63971 -2.9291375e-08 -6.408817e-08 -2.3157213e-08 -6.287428e-10 -379.63971 0 379175 -379.63971 -379.63971 -1.6044719e-09 -1.3966603e-09 -7.8817345e-10 -2.6285819e-09 -379.63971 0 Loop time of 0.648455 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 = -379.637922225 -379.639714851 -379.639714851 Force two-norm initial, final = 0.467722 5.65423e-12 Force max component initial, final = 0.425528 2.29694e-12 Final line search alpha, max atom move = 1 2.29694e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54966 | 0.54966 | 0.54966 | 0.0 | 84.77 Neigh | 0.02664 | 0.02664 | 0.02664 | 0.0 | 4.11 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 2.84 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.05309 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 379175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379175 -379.5613 -379.5613 83.115328 -215.39464 56.65173 408.0889 -379.5613 0 379200 -379.56236 -379.56236 52.102779 -13.095076 48.548178 120.85523 -379.56236 0 379300 -379.56245 -379.56245 1.3711101 -1.2256553 3.6283361 1.7106495 -379.56245 0 379400 -379.56245 -379.56245 1.9710379 1.9414528 2.3644441 1.6072168 -379.56245 0 379500 -379.56245 -379.56245 0.015796974 0.00012580155 0.0080922114 0.03917291 -379.56245 0 379600 -379.56245 -379.56245 -6.4774215e-05 -3.4034084e-05 -9.1631042e-05 -6.8657519e-05 -379.56245 0 379700 -379.56245 -379.56245 -4.004388e-07 -4.236225e-07 -4.4161013e-07 -3.3608378e-07 -379.56245 0 379800 -379.56245 -379.56245 -2.4962283e-10 1.2410408e-09 -3.4564257e-09 1.4665164e-09 -379.56245 0 379900 -379.56245 -379.56245 -4.4361863e-09 -4.6292275e-09 3.2511497e-09 -1.1930481e-08 -379.56245 0 379932 -379.56245 -379.56245 9.9697077e-10 -5.2721524e-10 3.1260096e-09 3.9211795e-10 -379.56245 0 Loop time of 0.753779 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.561298669 -379.562450883 -379.562450883 Force two-norm initial, final = 0.419241 3.06884e-12 Force max component initial, final = 0.356688 2.73255e-12 Final line search alpha, max atom move = 1 2.73255e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64025 | 0.64025 | 0.64025 | 0.0 | 84.94 Neigh | 0.028697 | 0.028697 | 0.028697 | 0.0 | 3.81 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 2.87 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06235 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 379932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379932 -379.50539 -379.50539 10.740723 -327.79976 49.804206 310.21772 -379.50539 0 380000 -379.50594 -379.50594 -21.301911 -34.454674 -7.6593836 -21.791676 -379.50594 0 380100 -379.50594 -379.50594 -0.32879186 -0.54144911 -0.32809779 -0.11682869 -379.50594 0 380200 -379.50594 -379.50594 0.32501409 0.13868682 0.3058609 0.53049455 -379.50594 0 380300 -379.50594 -379.50594 -0.0020162208 -0.0042932487 0.00088838437 -0.002643798 -379.50594 0 380400 -379.50594 -379.50594 6.3796629e-06 4.9798068e-06 8.0109649e-06 6.1482168e-06 -379.50594 0 380500 -379.50594 -379.50594 1.5309469e-09 1.5340762e-08 1.9165556e-09 -1.2664477e-08 -379.50594 0 380600 -379.50594 -379.50594 -1.050271e-10 -7.2276313e-10 1.2147296e-09 -8.0704776e-10 -379.50594 0 380639 -379.50594 -379.50594 2.4766842e-10 -2.1175551e-10 -8.5591735e-11 1.0403525e-09 -379.50594 0 Loop time of 0.710706 on 1 procs for 707 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 = -379.5053907 -379.505943111 -379.505943111 Force two-norm initial, final = 0.401804 1.66408e-12 Force max component initial, final = 0.286556 9.09346e-13 Final line search alpha, max atom move = 1 9.09346e-13 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6094 | 0.6094 | 0.6094 | 0.0 | 85.75 Neigh | 0.020561 | 0.020561 | 0.020561 | 0.0 | 2.89 Comm | 0.019942 | 0.019942 | 0.019942 | 0.0 | 2.81 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.09 Other | | 0.06003 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380639 -379.47147 -379.47147 27.207913 -217.60524 41.638217 257.59076 -379.47147 0 380700 -379.47173 -379.47173 5.3861334 7.6237012 -0.016148315 8.5508473 -379.47173 0 380800 -379.47175 -379.47175 3.0000155 -2.8355928 5.7966022 6.0390372 -379.47175 0 380900 -379.47175 -379.47175 -0.0043964736 0.0030752256 0.0041620795 -0.020426726 -379.47175 0 381000 -379.47175 -379.47175 -0.0027023415 -0.0026881821 -0.0027997613 -0.0026190812 -379.47175 0 381100 -379.47175 -379.47175 2.4709047e-07 1.0898343e-06 -5.6112808e-07 2.1256524e-07 -379.47175 0 381200 -379.47175 -379.47175 -1.443235e-08 -5.0476925e-09 -7.7580144e-09 -3.0491343e-08 -379.47175 0 381299 -379.47175 -379.47175 -4.4875448e-09 6.3608939e-09 5.3046492e-09 -2.5128177e-08 -379.47175 0 Loop time of 0.663143 on 1 procs for 660 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 = -379.471465401 -379.471750142 -379.471750142 Force two-norm initial, final = 0.299433 2.33666e-11 Force max component initial, final = 0.2252 2.19665e-11 Final line search alpha, max atom move = 1 2.19665e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55941 | 0.55941 | 0.55941 | 0.0 | 84.36 Neigh | 0.028155 | 0.028155 | 0.028155 | 0.0 | 4.25 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.0555 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381299 -379.46239 -379.46239 75.900493 -7.8429665 27.540557 208.00389 -379.46239 0 381300 -379.4624 -379.4624 -50.216072 -81.153906 -64.076846 -5.4174633 -379.4624 0 381400 -379.46252 -379.46252 -3.7449178 -4.0808408 -3.8901641 -3.2637484 -379.46252 0 381500 -379.46252 -379.46252 -1.3034477 -1.8327062 -0.88607029 -1.1915666 -379.46252 0 381600 -379.46252 -379.46252 -0.51589733 -0.19306393 -0.54176547 -0.81286257 -379.46252 0 381700 -379.46252 -379.46252 -0.0092468342 -0.016200909 -0.018497276 0.0069576821 -379.46252 0 381800 -379.46252 -379.46252 -0.00032957302 -0.000316299 -0.00024619825 -0.00042622182 -379.46252 0 381900 -379.46252 -379.46252 -7.4080145e-06 -5.0289344e-06 -1.0022507e-05 -7.1726021e-06 -379.46252 0 382000 -379.46252 -379.46252 -5.5471857e-07 -9.1717778e-07 -1.3140747e-07 -6.1557047e-07 -379.46252 0 382100 -379.46252 -379.46252 -3.5147819e-09 -1.3875795e-08 5.1435425e-09 -1.8120931e-09 -379.46252 0 382191 -379.46252 -379.46252 9.5059321e-10 5.2887712e-09 1.7722986e-09 -4.2092902e-09 -379.46252 0 Loop time of 0.845742 on 1 procs for 892 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 = -379.462389894 -379.462517951 -379.462517951 Force two-norm initial, final = 0.184829 7.08308e-12 Force max component initial, final = 0.181863 4.62463e-12 Final line search alpha, max atom move = 1 4.62463e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73412 | 0.73412 | 0.73412 | 0.0 | 86.80 Neigh | 0.015376 | 0.015376 | 0.015376 | 0.0 | 1.82 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 2.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07186 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382191 -379.47903 -379.47903 107.24461 190.02706 10.959762 120.74701 -379.47903 0 382200 -379.47906 -379.47906 -7.2977122 -9.971735 27.935674 -39.857076 -379.47906 0 382300 -379.47908 -379.47908 -0.56440267 -0.19888217 -0.17810096 -1.3162249 -379.47908 0 382400 -379.47908 -379.47908 -0.077468362 -0.20469336 -0.098007128 0.070295405 -379.47908 0 382500 -379.47908 -379.47908 0.15137025 0.073784218 -0.5931128 0.97343932 -379.47908 0 382600 -379.47908 -379.47908 -0.010186264 -0.013205532 -0.014504739 -0.00284852 -379.47908 0 382700 -379.47908 -379.47908 0.00048590678 0.00058069547 0.00023588967 0.00064113519 -379.47908 0 382800 -379.47908 -379.47908 1.8245039e-08 1.3904341e-07 1.0197664e-07 -1.8628494e-07 -379.47908 0 382900 -379.47908 -379.47908 -3.0576899e-08 -5.3875032e-08 -3.5617463e-08 -2.2382026e-09 -379.47908 0 382989 -379.47908 -379.47908 5.5416011e-09 1.7777795e-09 4.5828138e-09 1.026421e-08 -379.47908 0 Loop time of 0.779667 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.479034592 -379.479081472 -379.479081472 Force two-norm initial, final = 0.197958 1.23528e-11 Force max component initial, final = 0.166162 8.9755e-12 Final line search alpha, max atom move = 1 8.9755e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68348 | 0.68348 | 0.68348 | 0.0 | 87.66 Neigh | 0.0069318 | 0.0069318 | 0.0069318 | 0.0 | 0.89 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 2.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.06707 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382989 -379.52003 -379.52003 81.092661 284.05393 -5.3793387 -35.396613 -379.52003 0 383000 -379.52018 -379.52018 -51.61654 1.8159394 -125.4552 -31.210362 -379.52018 0 383100 -379.52022 -379.52022 -3.7940532 -5.6527199 -6.569261 0.83982131 -379.52022 0 383200 -379.52022 -379.52022 -1.7929933 -2.8637625 -3.1644053 0.6491879 -379.52022 0 383300 -379.52022 -379.52022 -1.8861956 -2.471848 -1.9033429 -1.283396 -379.52022 0 383400 -379.52022 -379.52022 -0.0011356842 0.043063219 -0.0077371332 -0.038733139 -379.52022 0 383500 -379.52022 -379.52022 -0.0017884453 -0.00039116566 -0.0053264363 0.00035226608 -379.52022 0 383600 -379.52022 -379.52022 -8.7456902e-05 -0.00016813023 -7.37112e-05 -2.0529276e-05 -379.52022 0 383700 -379.52022 -379.52022 -1.0887512e-05 -1.1453072e-05 -1.1316316e-05 -9.8931475e-06 -379.52022 0 383714 -379.52022 -379.52022 1.5237793e-08 6.5570136e-07 1.8212227e-06 -2.4312107e-06 -379.52022 0 Loop time of 0.728639 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.520033303 -379.520221132 -379.520221132 Force two-norm initial, final = 0.254074 3.75866e-09 Force max component initial, final = 0.2484 2.12622e-09 Final line search alpha, max atom move = 1 2.12622e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63069 | 0.63069 | 0.63069 | 0.0 | 86.56 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 1.91 Comm | 0.020382 | 0.020382 | 0.020382 | 0.0 | 2.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.10 Other | | 0.06279 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383714 -379.58449 -379.58449 -47.499699 164.30753 -28.761288 -278.04534 -379.58449 0 383800 -379.5855 -379.5855 -18.900434 1.2075534 -19.261929 -38.646928 -379.5855 0 383900 -379.58551 -379.58551 1.3305128 -2.9259665 0.65479145 6.2627133 -379.58551 0 384000 -379.58551 -379.58551 -0.56151179 0.093662699 0.31662251 -2.0948206 -379.58551 0 384100 -379.58551 -379.58551 0.10157229 0.042037218 0.57956476 -0.3168851 -379.58551 0 384187 -379.58551 -379.58551 0.001086584 0.00021041933 0.0013656597 0.0016836729 -379.58551 0 Loop time of 0.52303 on 1 procs for 473 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.58448592 -379.585506956 -379.585506956 Force two-norm initial, final = 0.297787 4.37186e-06 Force max component initial, final = 0.243146 1.47242e-06 Final line search alpha, max atom move = 1 1.47242e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42765 | 0.42765 | 0.42765 | 0.0 | 81.76 Neigh | 0.035309 | 0.035309 | 0.035309 | 0.0 | 6.75 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 3.01 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.04373 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384187 -379.67414 -379.67414 -180.49398 30.606225 -62.090911 -509.99724 -379.67414 0 384200 -379.67594 -379.67594 -191.17468 -199.20735 -59.518935 -314.79777 -379.67594 0 384300 -379.67653 -379.67653 6.8778095 7.6370106 6.1123692 6.8840487 -379.67653 0 384400 -379.67653 -379.67653 4.1036337 4.9960662 2.9358467 4.3789882 -379.67653 0 384500 -379.67653 -379.67653 -0.9744235 -0.102288 0.21386297 -3.0348455 -379.67653 0 384600 -379.67653 -379.67653 -0.060245798 -0.57031422 0.15497354 0.23460328 -379.67653 0 384700 -379.67653 -379.67653 -0.00022385794 -0.00057778212 0.00025571943 -0.00034951114 -379.67653 0 384800 -379.67653 -379.67653 -1.6056249e-05 -6.4446785e-06 -2.6862343e-05 -1.4861726e-05 -379.67653 0 384900 -379.67653 -379.67653 -9.9725895e-08 -1.2914168e-06 -2.1574527e-07 1.2079844e-06 -379.67653 0 384950 -379.67653 -379.67653 4.1330981e-08 1.6959089e-07 -3.7595861e-08 -8.002085e-09 -379.67653 0 Loop time of 0.738431 on 1 procs for 763 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.674139042 -379.676533685 -379.676533685 Force two-norm initial, final = 0.470775 1.54034e-10 Force max component initial, final = 0.445903 1.48224e-10 Final line search alpha, max atom move = 1 1.48224e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60338 | 0.60338 | 0.60338 | 0.0 | 81.71 Neigh | 0.052003 | 0.052003 | 0.052003 | 0.0 | 7.04 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 3.08 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.05947 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384950 -379.78699 -379.78699 -181.5179 134.09445 -79.545527 -599.10264 -379.78699 0 385000 -379.78965 -379.78965 15.212853 -30.147811 25.547833 50.238536 -379.78965 0 385100 -379.78984 -379.78984 -1.2658464 -3.7784204 3.3508253 -3.3699441 -379.78984 0 385200 -379.78984 -379.78984 2.0698155 1.3347735 2.8434109 2.0312623 -379.78984 0 385300 -379.78984 -379.78984 -0.92662494 -1.7089676 -0.59253545 -0.47837177 -379.78984 0 385400 -379.78984 -379.78984 -0.13017267 -0.20313114 -0.076543533 -0.11084334 -379.78984 0 385500 -379.78984 -379.78984 0.00082629354 0.002137262 0.00093093067 -0.00058931207 -379.78984 0 385600 -379.78984 -379.78984 -2.6391041e-05 -2.4621571e-05 -5.8240959e-05 3.6894068e-06 -379.78984 0 385700 -379.78984 -379.78984 -6.4835663e-06 -6.7080555e-06 -6.4347273e-06 -6.3079163e-06 -379.78984 0 385758 -379.78984 -379.78984 -7.0537053e-08 -8.3973003e-08 -8.2554001e-09 -1.1938276e-07 -379.78984 0 Loop time of 0.814119 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.786988535 -379.789844043 -379.789844043 Force two-norm initial, final = 0.563504 1.29679e-10 Force max component initial, final = 0.523636 1.04354e-10 Final line search alpha, max atom move = 1 1.04354e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6713 | 0.6713 | 0.6713 | 0.0 | 82.46 Neigh | 0.049887 | 0.049887 | 0.049887 | 0.0 | 6.13 Comm | 0.024375 | 0.024375 | 0.024375 | 0.0 | 2.99 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.06762 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 385758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385758 -379.91302 -379.91302 -91.043105 347.54711 -65.617544 -555.05888 -379.91302 0 385800 -379.91522 -379.91522 7.5330321 -14.721591 25.776235 11.544453 -379.91522 0 385900 -379.91529 -379.91529 -19.507299 -11.985607 -12.128253 -34.408037 -379.91529 0 386000 -379.9153 -379.9153 5.4224085 4.2059752 4.8067639 7.2544863 -379.9153 0 386100 -379.9153 -379.9153 -1.6923519 -2.5784346 -1.4918356 -1.0067855 -379.9153 0 386200 -379.9153 -379.9153 0.29829363 0.70788833 0.12621826 0.060774294 -379.9153 0 386300 -379.9153 -379.9153 0.011584573 0.067256237 -0.084399792 0.051897274 -379.9153 0 386368 -379.9153 -379.9153 0.06637909 0.011126887 0.080875482 0.1071349 -379.9153 0 Loop time of 0.608864 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.913022287 -379.915301326 -379.915301326 Force two-norm initial, final = 0.593918 0.000148427 Force max component initial, final = 0.484993 9.36274e-05 Final line search alpha, max atom move = 1 9.36274e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50175 | 0.50175 | 0.50175 | 0.0 | 82.41 Neigh | 0.036994 | 0.036994 | 0.036994 | 0.0 | 6.08 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 3.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.09 Other | | 0.05102 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 386368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386368 -380.03899 -380.03899 3.0753021 491.32717 -41.064768 -441.0365 -380.03899 0 386400 -380.04027 -380.04027 10.004897 37.377466 12.920562 -20.283338 -380.04027 0 386500 -380.0404 -380.0404 2.0162491 15.003484 5.9039144 -14.858651 -380.0404 0 386600 -380.0404 -380.0404 0.54811864 -0.2545093 -0.54366226 2.4425275 -380.0404 0 386700 -380.04041 -380.04041 -1.6676857 -1.8791257 -1.4754306 -1.6485007 -380.04041 0 386800 -380.04041 -380.04041 -0.074320499 -0.10247864 -0.050020692 -0.070462168 -380.04041 0 386900 -380.04041 -380.04041 -3.9000671e-07 -1.5235615e-06 2.5233735e-07 1.01204e-07 -380.04041 0 387000 -380.04041 -380.04041 -2.0661254e-07 -3.054673e-07 -1.0838286e-07 -2.0598745e-07 -380.04041 0 387058 -380.04041 -380.04041 2.8116045e-09 -2.6077083e-09 -2.2269996e-09 1.3269522e-08 -380.04041 0 Loop time of 0.744046 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.038992204 -380.040405425 -380.040405425 Force two-norm initial, final = 0.590575 1.6641e-11 Force max component initial, final = 0.42923 1.1595e-11 Final line search alpha, max atom move = 1 1.1595e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57069 | 0.57069 | 0.57069 | 0.0 | 76.70 Neigh | 0.090899 | 0.090899 | 0.090899 | 0.0 | 12.22 Comm | 0.024341 | 0.024341 | 0.024341 | 0.0 | 3.27 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05731 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 200 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387058 -380.15444 -380.15444 35.59316 454.75211 -32.847253 -315.12538 -380.15444 0 387100 -380.15512 -380.15512 20.813889 0.20181677 7.6960254 54.543825 -380.15512 0 387200 -380.15515 -380.15515 -0.74752139 -0.48136469 -0.87803472 -0.88316476 -380.15515 0 387300 -380.15515 -380.15515 -0.060219536 -0.12262014 -0.0099855157 -0.048052952 -380.15515 0 387400 -380.15515 -380.15515 -0.068170642 -0.097805658 -0.072388744 -0.034317524 -380.15515 0 387500 -380.15515 -380.15515 0.0001176761 -8.7299568e-05 7.3763639e-05 0.00036656422 -380.15515 0 387600 -380.15515 -380.15515 3.3724721e-06 -1.6789449e-06 8.9269437e-06 2.8694174e-06 -380.15515 0 387700 -380.15515 -380.15515 -4.9701627e-08 -4.4327133e-08 -8.7397646e-08 -1.7380102e-08 -380.15515 0 387706 -380.15515 -380.15515 -4.0019561e-08 -6.0791887e-08 -6.282154e-08 3.5547452e-09 -380.15515 0 Loop time of 0.630217 on 1 procs for 648 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 = -380.154443861 -380.155146656 -380.155146656 Force two-norm initial, final = 0.49198 7.69521e-11 Force max component initial, final = 0.397254 5.48852e-11 Final line search alpha, max atom move = 1 5.48852e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54214 | 0.54214 | 0.54214 | 0.0 | 86.02 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.19 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 2.86 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.05552 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 387706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387706 -380.25376 -380.25376 39.615303 360.65934 -10.513179 -231.30025 -380.25376 0 387800 -380.25408 -380.25408 -5.9614173 -4.9978458 -6.3217753 -6.5646308 -380.25408 0 387900 -380.25408 -380.25408 0.026013731 -0.097392871 -0.04117063 0.21660469 -380.25408 0 388000 -380.25408 -380.25408 -0.048647659 -0.026260056 -0.034760385 -0.084922538 -380.25408 0 388100 -380.25408 -380.25408 -0.0042541953 -0.0037406283 -0.0039345432 -0.0050874145 -380.25408 0 388200 -380.25408 -380.25408 9.765836e-11 -5.3610675e-09 2.4275703e-09 3.2264723e-09 -380.25408 0 Loop time of 0.490661 on 1 procs for 494 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.25375948 -380.254076695 -380.254076695 Force two-norm initial, final = 0.378383 2.41383e-11 Force max component initial, final = 0.315056 4.91218e-12 Final line search alpha, max atom move = 1 4.91218e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40438 | 0.40438 | 0.40438 | 0.0 | 82.42 Neigh | 0.029141 | 0.029141 | 0.029141 | 0.0 | 5.94 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 3.08 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.0415 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 388200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388200 -380.3349 -380.3349 22.366244 265.60125 37.365356 -235.86788 -380.3349 0 388300 -380.33514 -380.33514 -0.80117496 -0.72274983 -0.21488974 -1.4658853 -380.33514 0 388400 -380.33514 -380.33514 -0.17557137 -0.70011567 0.29096279 -0.11756124 -380.33514 0 388500 -380.33514 -380.33514 -0.041435461 -0.099055222 0.1251465 -0.15039766 -380.33514 0 388600 -380.33514 -380.33514 0.00015724851 -0.0015416553 -0.0018986956 0.0039120965 -380.33514 0 388658 -380.33514 -380.33514 1.1852455e-06 2.0571956e-06 -2.4398697e-06 3.9384107e-06 -380.33514 0 Loop time of 0.438939 on 1 procs for 458 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 = -380.334902157 -380.335138284 -380.335138284 Force two-norm initial, final = 0.314585 4.97551e-09 Force max component initial, final = 0.232019 3.44098e-09 Final line search alpha, max atom move = 1 3.44098e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37716 | 0.37716 | 0.37716 | 0.0 | 85.93 Neigh | 0.0092428 | 0.0092428 | 0.0092428 | 0.0 | 2.11 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 2.89 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.10 Other | | 0.03933 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388658 -380.39779 -380.39779 -6.4492093 147.85148 94.972275 -262.17138 -380.39779 0 388700 -380.39802 -380.39802 -53.802572 -48.245893 -66.226555 -46.935267 -380.39802 0 388800 -380.39804 -380.39804 -0.30906957 -0.3878254 -0.3012072 -0.2381761 -380.39804 0 388900 -380.39804 -380.39804 0.024838355 0.030383583 0.014945405 0.029186076 -380.39804 0 389000 -380.39804 -380.39804 5.8985779e-05 8.4294518e-06 3.9004644e-05 0.00012952324 -380.39804 0 389100 -380.39804 -380.39804 -3.1546075e-08 2.7594156e-07 -2.7529771e-07 -9.5282068e-08 -380.39804 0 389159 -380.39804 -380.39804 4.4683158e-09 9.3581225e-10 5.5177567e-09 6.9513785e-09 -380.39804 0 Loop time of 0.468223 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.397791224 -380.3980401 -380.3980401 Force two-norm initial, final = 0.278347 9.35049e-12 Force max component initial, final = 0.229021 6.07331e-12 Final line search alpha, max atom move = 1 6.07331e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3916 | 0.3916 | 0.3916 | 0.0 | 83.64 Neigh | 0.021299 | 0.021299 | 0.021299 | 0.0 | 4.55 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 3.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.09 Other | | 0.04058 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389159 -380.4421 -380.4421 -20.977436 21.31974 155.90265 -240.15469 -380.4421 0 389200 -380.44229 -380.44229 5.9037837 14.17425 6.8573846 -3.3202836 -380.44229 0 389300 -380.44232 -380.44232 0.5433329 0.56071707 -0.044651682 1.1139333 -380.44232 0 389400 -380.44232 -380.44232 0.41747584 0.43219407 0.43785018 0.38238326 -380.44232 0 389500 -380.44232 -380.44232 0.007418222 -0.084763736 0.094866058 0.012152344 -380.44232 0 389600 -380.44232 -380.44232 -0.00016173482 -0.00015635472 -0.00016025943 -0.0001685903 -380.44232 0 389700 -380.44232 -380.44232 -1.1525371e-08 -6.9042725e-08 3.2149184e-08 2.3174269e-09 -380.44232 0 389733 -380.44232 -380.44232 -8.5632591e-09 -2.2340398e-09 -1.3058457e-08 -1.0397281e-08 -380.44232 0 Loop time of 0.550301 on 1 procs for 574 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 = -380.442103133 -380.442323195 -380.442323195 Force two-norm initial, final = 0.253376 1.71382e-11 Force max component initial, final = 0.209781 1.14053e-11 Final line search alpha, max atom move = 1 1.14053e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 82.99 Neigh | 0.02741 | 0.02741 | 0.02741 | 0.0 | 4.98 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 3.16 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.11 Other | | 0.04812 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 389733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389733 -380.46671 -380.46671 -16.595918 -94.016209 214.59859 -170.37014 -380.46671 0 389800 -380.46684 -380.46684 -1.2522973 1.0632218 -8.9696866 4.149573 -380.46684 0 389900 -380.46685 -380.46685 0.61646416 -1.0240806 -0.14402838 3.0175015 -380.46685 0 390000 -380.46685 -380.46685 0.6074744 -0.27514401 -1.2110273 3.3085945 -380.46685 0 390100 -380.46685 -380.46685 0.15680739 0.18790855 -0.84596658 1.1284802 -380.46685 0 390200 -380.46685 -380.46685 0.001106748 -0.0050726626 0.0008711841 0.0075217225 -380.46685 0 390300 -380.46685 -380.46685 0.00027246891 0.00039996914 0.0001283193 0.00028911829 -380.46685 0 390400 -380.46685 -380.46685 4.3922658e-07 -1.1604809e-06 1.5437084e-06 9.3445223e-07 -380.46685 0 390500 -380.46685 -380.46685 5.3493046e-09 1.1052043e-08 -1.7334639e-09 6.7293346e-09 -380.46685 0 390587 -380.46685 -380.46685 3.9454328e-09 4.3357562e-09 9.5666726e-10 6.543875e-09 -380.46685 0 Loop time of 0.791044 on 1 procs for 854 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 = -380.466708814 -380.466846802 -380.466846802 Force two-norm initial, final = 0.254679 8.82318e-12 Force max component initial, final = 0.187449 5.71649e-12 Final line search alpha, max atom move = 1 5.71649e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68061 | 0.68061 | 0.68061 | 0.0 | 86.04 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 1.79 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 2.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.11 Other | | 0.07199 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390587 -380.47013 -380.47013 -3.2282893 -198.36943 262.25799 -73.573427 -380.47013 0 390600 -380.47019 -380.47019 10.995152 21.279127 18.379262 -6.672933 -380.47019 0 390700 -380.4702 -380.4702 -0.54969365 -0.37801277 -0.68074025 -0.59032794 -380.4702 0 390800 -380.4702 -380.4702 0.045324784 0.046123426 0.027516309 0.062334616 -380.4702 0 390900 -380.4702 -380.4702 0.0012854397 0.00050526404 0.0014942331 0.0018568219 -380.4702 0 391000 -380.4702 -380.4702 2.5474925e-08 -4.2049355e-07 -5.4792681e-07 1.0448451e-06 -380.4702 0 391100 -380.4702 -380.4702 -3.7756034e-08 -3.8263825e-08 -6.026348e-08 -1.4740798e-08 -380.4702 0 391132 -380.4702 -380.4702 -3.9069719e-09 -7.2385628e-09 -3.6797398e-09 -8.0261307e-10 -380.4702 0 Loop time of 0.511667 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.470127584 -380.470202052 -380.470202052 Force two-norm initial, final = 0.294933 7.28351e-12 Force max component initial, final = 0.229073 6.32355e-12 Final line search alpha, max atom move = 1 6.32355e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 87.27 Neigh | 0.0039327 | 0.0039327 | 0.0039327 | 0.0 | 0.77 Comm | 0.014553 | 0.014553 | 0.014553 | 0.0 | 2.84 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.046 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391132 -380.4509 -380.4509 12.370665 -271.26372 279.6958 28.679917 -380.4509 0 391200 -380.45096 -380.45096 1.3471282 0.36508958 1.3941891 2.2821059 -380.45096 0 391300 -380.45096 -380.45096 1.4285332 0.5647897 1.7045844 2.0162256 -380.45096 0 391400 -380.45096 -380.45096 0.4472292 0.39449416 0.67807822 0.26911523 -380.45096 0 391500 -380.45096 -380.45096 -0.2071943 -0.45095409 -0.026674638 -0.14395418 -380.45096 0 391600 -380.45096 -380.45096 -0.00071012104 -0.00068598739 -0.0007341857 -0.00071019003 -380.45096 0 391700 -380.45096 -380.45096 3.1276608e-05 1.9087964e-05 6.0304237e-05 1.4437622e-05 -380.45096 0 391800 -380.45096 -380.45096 -9.4423564e-09 -2.2406079e-07 8.6856461e-08 1.0887726e-07 -380.45096 0 391896 -380.45096 -380.45096 -2.6849888e-09 -2.0375367e-09 -2.7018577e-09 -3.315572e-09 -380.45096 0 Loop time of 0.693925 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.450896588 -380.450958788 -380.450958788 Force two-norm initial, final = 0.341431 4.92284e-12 Force max component initial, final = 0.244302 2.89599e-12 Final line search alpha, max atom move = 1 2.89599e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6073 | 0.6073 | 0.6073 | 0.0 | 87.52 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 2.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.06446 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 391896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391896 -380.40864 -380.40864 4.0504377 -343.23815 239.58421 115.80525 -380.40864 0 391900 -380.4087 -380.4087 5.893309 26.783112 -25.903116 16.799932 -380.4087 0 392000 -380.40872 -380.40872 -0.024851456 -0.092355394 0.59583315 -0.57803213 -380.40872 0 392100 -380.40873 -380.40873 0.073454026 0.15365433 0.1791714 -0.11246366 -380.40873 0 392200 -380.40873 -380.40873 -0.0024160649 0.050876338 0.037895185 -0.096019718 -380.40873 0 392300 -380.40873 -380.40873 0.035046769 0.051205566 0.023006262 0.030928479 -380.40873 0 392400 -380.40873 -380.40873 -8.5033061e-05 -7.5670757e-05 -8.5415551e-05 -9.4012875e-05 -380.40873 0 392500 -380.40873 -380.40873 -1.049813e-08 -4.8744009e-09 -6.8933953e-08 4.2313964e-08 -380.40873 0 392523 -380.40873 -380.40873 -3.9710137e-09 1.6907763e-08 -6.4660159e-09 -2.2354788e-08 -380.40873 0 Loop time of 0.584025 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408639013 -380.408725142 -380.408725142 Force two-norm initial, final = 0.379535 5.26782e-11 Force max component initial, final = 0.299805 1.95248e-11 Final line search alpha, max atom move = 1 1.95248e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50574 | 0.50574 | 0.50574 | 0.0 | 86.60 Neigh | 0.0058892 | 0.0058892 | 0.0058892 | 0.0 | 1.01 Comm | 0.017232 | 0.017232 | 0.017232 | 0.0 | 2.95 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.05444 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392523 -380.34477 -380.34477 93.834037 79.693264 -231.03489 432.84374 -380.34477 0 392600 -380.34539 -380.34539 -4.7503779 -10.807267 -7.8551779 4.4113111 -380.34539 0 392700 -380.34541 -380.34541 0.40255808 2.9209615 -0.98356237 -0.72972487 -380.34541 0 392800 -380.34541 -380.34541 -0.0007921593 -0.024437482 0.064395176 -0.042334172 -380.34541 0 392900 -380.34541 -380.34541 0.00012323055 0.00037151911 0.00015674778 -0.00015857523 -380.34541 0 393000 -380.34541 -380.34541 -5.6365191e-07 6.6092111e-06 -2.732673e-06 -5.5674939e-06 -380.34541 0 393087 -380.34541 -380.34541 -1.2050456e-08 2.2645373e-08 3.1665049e-08 -9.0461789e-08 -380.34541 0 Loop time of 0.55059 on 1 procs for 564 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 = -380.344774829 -380.345409622 -380.345409622 Force two-norm initial, final = 0.441043 8.65666e-11 Force max component initial, final = 0.378072 7.90031e-11 Final line search alpha, max atom move = 1 7.90031e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45631 | 0.45631 | 0.45631 | 0.0 | 82.88 Neigh | 0.028102 | 0.028102 | 0.028102 | 0.0 | 5.10 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 3.07 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.04864 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 393087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393087 -380.27287 -380.27287 11.398914 -386.57472 154.36833 266.40313 -380.27287 0 393100 -380.27308 -380.27308 -3.4399319 -4.8040105 -2.2468952 -3.26889 -380.27308 0 393200 -380.27312 -380.27312 -0.049759574 0.55355094 -0.58951422 -0.11331544 -380.27312 0 393300 -380.27312 -380.27312 0.45039584 0.12731546 0.7245009 0.49937115 -380.27312 0 393400 -380.27312 -380.27312 -0.0081295521 0.091436781 -0.096097782 -0.019727655 -380.27312 0 393500 -380.27312 -380.27312 0.0018921169 0.0022202215 0.0022411393 0.0012149897 -380.27312 0 393600 -380.27312 -380.27312 8.0452691e-09 1.6050945e-07 -1.774706e-07 4.109696e-08 -380.27312 0 393622 -380.27312 -380.27312 1.8103283e-07 2.9736162e-07 1.9704976e-07 4.8687098e-08 -380.27312 0 Loop time of 0.482927 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272869508 -380.273124587 -380.273124587 Force two-norm initial, final = 0.43354 3.15422e-10 Force max component initial, final = 0.337681 2.59828e-10 Final line search alpha, max atom move = 1 2.59828e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4112 | 0.4112 | 0.4112 | 0.0 | 85.15 Neigh | 0.013006 | 0.013006 | 0.013006 | 0.0 | 2.69 Comm | 0.014515 | 0.014515 | 0.014515 | 0.0 | 3.01 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.11 Other | | 0.04357 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393622 -380.18578 -380.18578 -18.740733 -477.73726 53.174739 368.34032 -380.18578 0 393700 -380.18633 -380.18633 2.5339651 4.6652305 5.0655963 -2.1289315 -380.18633 0 393800 -380.18633 -380.18633 -1.2660608 -2.623508 -2.7977123 1.623038 -380.18633 0 393900 -380.18633 -380.18633 0.12595638 0.068292897 0.088844857 0.22073139 -380.18633 0 394000 -380.18633 -380.18633 0.0019535068 0.039280546 0.022423733 -0.055843758 -380.18633 0 394100 -380.18633 -380.18633 0.0026380195 0.0051590054 0.0032174981 -0.00046244508 -380.18633 0 394200 -380.18633 -380.18633 7.4185085e-08 1.2967728e-06 -1.8686179e-06 7.9440036e-07 -380.18633 0 394283 -380.18633 -380.18633 6.4531214e-10 2.4147368e-09 1.1267416e-09 -1.605542e-09 -380.18633 0 Loop time of 0.618727 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.18578124 -380.186331313 -380.186331313 Force two-norm initial, final = 0.533433 1.03026e-11 Force max component initial, final = 0.417317 2.14637e-12 Final line search alpha, max atom move = 1 2.14637e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51423 | 0.51423 | 0.51423 | 0.0 | 83.11 Neigh | 0.030393 | 0.030393 | 0.030393 | 0.0 | 4.91 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 3.09 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05422 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 394283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394283 -380.09186 -380.09186 5.1512358 -435.17127 3.6704147 446.95456 -380.09186 0 394300 -380.09267 -380.09267 25.786481 18.618646 28.468165 30.272631 -380.09267 0 394400 -380.09277 -380.09277 6.2762561 -0.92458145 5.1705392 14.582811 -380.09277 0 394500 -380.09278 -380.09278 -0.82010068 -0.79977061 -0.63735025 -1.0231812 -380.09278 0 394600 -380.09278 -380.09278 -0.026961724 -0.44778921 -0.21868367 0.58558771 -380.09278 0 394700 -380.09278 -380.09278 0.04061505 -0.17785774 0.17222331 0.12747957 -380.09278 0 394800 -380.09278 -380.09278 0.0010245268 -0.017097885 0.040269273 -0.020097808 -380.09278 0 394804 -380.09278 -380.09278 0.030238451 0.018956844 0.027343873 0.044414635 -380.09278 0 Loop time of 0.498463 on 1 procs for 521 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.091860399 -380.092775385 -380.092775385 Force two-norm initial, final = 0.553498 4.8989e-05 Force max component initial, final = 0.390425 3.87885e-05 Final line search alpha, max atom move = 1 3.87885e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42064 | 0.42064 | 0.42064 | 0.0 | 84.39 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 3.70 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 2.97 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04393 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394804 -380.00094 -380.00094 67.951045 -268.4204 6.1331656 466.14037 -380.00094 0 394900 -380.00206 -380.00206 -1.146591 -0.063313589 -7.1305576 3.7540981 -380.00206 0 395000 -380.00207 -380.00207 0.5887665 0.52027956 0.5660804 0.67993955 -380.00207 0 395100 -380.00207 -380.00207 0.012218213 -0.090790631 0.13016312 -0.0027178503 -380.00207 0 395200 -380.00207 -380.00207 5.777579e-07 0.00019298851 -0.00021902305 2.7767805e-05 -380.00207 0 395300 -380.00207 -380.00207 4.3380447e-09 8.0562234e-09 1.5468495e-09 3.4110611e-09 -380.00207 0 395349 -380.00207 -380.00207 1.4622978e-09 -7.0930679e-10 -1.8487785e-09 6.9449787e-09 -380.00207 0 Loop time of 0.532346 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.000943401 -380.002065621 -380.002065621 Force two-norm initial, final = 0.483299 8.50902e-12 Force max component initial, final = 0.407191 6.06577e-12 Final line search alpha, max atom move = 1 6.06577e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45296 | 0.45296 | 0.45296 | 0.0 | 85.09 Neigh | 0.015674 | 0.015674 | 0.015674 | 0.0 | 2.94 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 2.93 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.10 Other | | 0.04745 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395349 -379.92188 -379.92188 85.178129 -177.33491 22.567803 410.30149 -379.92188 0 395400 -379.92283 -379.92283 -1.2697875 20.771409 -8.0045319 -16.576239 -379.92283 0 395500 -379.92284 -379.92284 1.2973289 0.53397732 3.2704029 0.087606424 -379.92284 0 395600 -379.92284 -379.92284 0.20260749 0.26095197 0.076552751 0.27031775 -379.92284 0 395700 -379.92284 -379.92284 -0.0609486 -0.00064634327 -0.093153223 -0.089046234 -379.92284 0 395800 -379.92284 -379.92284 5.0837864e-05 4.3432418e-05 4.848121e-05 6.0599963e-05 -379.92284 0 395810 -379.92284 -379.92284 -1.0146393e-05 -4.2792059e-06 -1.4077427e-05 -1.2082546e-05 -379.92284 0 Loop time of 0.459158 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.921882183 -379.922843575 -379.922843575 Force two-norm initial, final = 0.405085 3.44184e-08 Force max component initial, final = 0.358439 1.22992e-08 Final line search alpha, max atom move = 1 1.22992e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37643 | 0.37643 | 0.37643 | 0.0 | 81.98 Neigh | 0.029048 | 0.029048 | 0.029048 | 0.0 | 6.33 Comm | 0.014113 | 0.014113 | 0.014113 | 0.0 | 3.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.09 Other | | 0.03907 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395810 -379.85869 -379.85869 10.582318 -282.89488 29.565615 285.07622 -379.85869 0 395900 -379.85918 -379.85918 4.0480389 7.3161803 5.8776226 -1.0496861 -379.85918 0 396000 -379.85918 -379.85918 0.81729842 0.72785032 0.79696955 0.9270754 -379.85918 0 396100 -379.85918 -379.85918 -0.0030692445 -0.014345856 0.011346872 -0.0062087491 -379.85918 0 396200 -379.85918 -379.85918 -5.6605753e-08 7.757857e-07 6.5565308e-07 -1.601256e-06 -379.85918 0 396213 -379.85918 -379.85918 -9.7132216e-06 -2.8173493e-05 -1.3992763e-05 1.3026591e-05 -379.85918 0 Loop time of 0.414481 on 1 procs for 403 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 = -379.858691831 -379.859183703 -379.859183703 Force two-norm initial, final = 0.359466 2.99799e-08 Force max component initial, final = 0.249064 2.4619e-08 Final line search alpha, max atom move = 1 2.4619e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34492 | 0.34492 | 0.34492 | 0.0 | 83.22 Neigh | 0.021085 | 0.021085 | 0.021085 | 0.0 | 5.09 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 3.02 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.10 Other | | 0.03544 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396213 -379.81266 -379.81266 -30.746904 -296.92691 24.891233 179.79496 -379.81266 0 396300 -379.81285 -379.81285 -1.1515278 -3.3610181 1.8216944 -1.9152598 -379.81285 0 396400 -379.81285 -379.81285 0.42501601 0.043079024 0.91364287 0.31832615 -379.81285 0 396500 -379.81285 -379.81285 0.00041040701 0.042954804 -0.03836476 -0.0033588228 -379.81285 0 396600 -379.81285 -379.81285 -0.0076351913 -0.0083957314 -0.0069384342 -0.0075714082 -379.81285 0 396700 -379.81285 -379.81285 -1.6849285e-06 -2.2291011e-06 -2.1636682e-06 -6.6201609e-07 -379.81285 0 396800 -379.81285 -379.81285 3.3033455e-08 2.7996825e-08 1.3986403e-08 5.7117139e-08 -379.81285 0 396801 -379.81285 -379.81285 -3.466276e-10 1.5977226e-09 -2.8771733e-09 2.3956788e-10 -379.81285 0 Loop time of 0.583881 on 1 procs for 588 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 = -379.812655648 -379.812845529 -379.812845529 Force two-norm initial, final = 0.306919 4.24034e-12 Force max component initial, final = 0.259426 2.51366e-12 Final line search alpha, max atom move = 1 2.51366e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50599 | 0.50599 | 0.50599 | 0.0 | 86.66 Neigh | 0.010031 | 0.010031 | 0.010031 | 0.0 | 1.72 Comm | 0.01631 | 0.01631 | 0.01631 | 0.0 | 2.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.10 Other | | 0.05084 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396801 -379.78711 -379.78711 -9.7593411 -151.1206 10.001433 111.84114 -379.78711 0 396900 -379.78716 -379.78716 0.13354564 0.54125497 -0.40643465 0.2658166 -379.78716 0 397000 -379.78716 -379.78716 0.014392309 0.022741303 0.029112694 -0.0086770712 -379.78716 0 397100 -379.78716 -379.78716 1.8331452e-06 2.1632319e-05 2.0294969e-05 -3.6427852e-05 -379.78716 0 397200 -379.78716 -379.78716 3.2093365e-08 5.4669555e-08 1.7169596e-07 -1.3008542e-07 -379.78716 0 397274 -379.78716 -379.78716 -1.068874e-08 -3.9380821e-08 1.5459305e-07 -1.4727845e-07 -379.78716 0 Loop time of 0.492599 on 1 procs for 473 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 = -379.787110743 -379.78716181 -379.78716181 Force two-norm initial, final = 0.165559 1.91112e-10 Force max component initial, final = 0.132034 1.35066e-10 Final line search alpha, max atom move = 1 1.35066e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42952 | 0.42952 | 0.42952 | 0.0 | 87.20 Neigh | 0.0086873 | 0.0086873 | 0.0086873 | 0.0 | 1.76 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 2.64 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.10 Other | | 0.04084 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397274 -379.78478 -379.78478 25.345556 38.746465 -10.106924 47.397127 -379.78478 0 397300 -379.78479 -379.78479 6.5625697 5.1579622 9.9236248 4.6061221 -379.78479 0 397400 -379.78479 -379.78479 -0.036538261 -0.00030198001 -0.62371885 0.51440604 -379.78479 0 397500 -379.78479 -379.78479 -0.32927557 -0.18932138 -0.35317455 -0.44533079 -379.78479 0 397600 -379.78479 -379.78479 0.48375276 0.7449946 0.59045859 0.11580508 -379.78479 0 397700 -379.78479 -379.78479 -0.22827379 -0.28274632 -0.21338523 -0.18868981 -379.78479 0 397800 -379.78479 -379.78479 -5.8711589e-05 -0.00053408306 0.00057768845 -0.00021974016 -379.78479 0 397900 -379.78479 -379.78479 -1.6479326e-07 -1.3727714e-07 -1.6710135e-07 -1.900013e-07 -379.78479 0 398000 -379.78479 -379.78479 -4.0738944e-09 5.9805676e-09 -4.1937964e-09 -1.4008455e-08 -379.78479 0 398017 -379.78479 -379.78479 1.841319e-09 2.3208821e-09 2.3739698e-09 8.2910519e-10 -379.78479 0 Loop time of 0.905042 on 1 procs for 743 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 = -379.784778327 -379.784787055 -379.784787055 Force two-norm initial, final = 0.0552562 5.68661e-12 Force max component initial, final = 0.0414109 2.07421e-12 Final line search alpha, max atom move = 1 2.07421e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79604 | 0.79604 | 0.79604 | 0.0 | 87.96 Neigh | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.18 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 2.25 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.08 Other | | 0.08608 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 398017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398017 -379.80614 -379.80614 44.055676 193.78877 -22.821843 -38.799899 -379.80614 0 398100 -379.80623 -379.80623 0.80473207 1.2259711 -0.31667488 1.5049 -379.80623 0 398200 -379.80623 -379.80623 0.0047755933 0.019761964 0.059821949 -0.065257133 -379.80623 0 398300 -379.80623 -379.80623 -0.34247237 -0.46188406 -0.13620995 -0.42932312 -379.80623 0 398400 -379.80623 -379.80623 -0.0028518186 0.013057835 0.00067816474 -0.022291456 -379.80623 0 398500 -379.80623 -379.80623 -7.5107511e-05 -8.2956086e-05 -6.5349746e-05 -7.7016701e-05 -379.80623 0 398600 -379.80623 -379.80623 3.6369874e-08 -3.786438e-08 1.2055382e-07 2.6420187e-08 -379.80623 0 398700 -379.80623 -379.80623 1.9659209e-09 -1.5278013e-11 3.3239158e-09 2.5891248e-09 -379.80623 0 398746 -379.80623 -379.80623 -2.0872548e-09 -4.8861119e-09 -2.1861119e-09 8.1045936e-10 -379.80623 0 Loop time of 0.831655 on 1 procs for 729 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 = -379.806140794 -379.806225665 -379.806225665 Force two-norm initial, final = 0.176802 5.90183e-12 Force max component initial, final = 0.169316 4.26866e-12 Final line search alpha, max atom move = 1 4.26866e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7242 | 0.7242 | 0.7242 | 0.0 | 87.08 Neigh | 0.0042017 | 0.0042017 | 0.0042017 | 0.0 | 0.51 Comm | 0.019639 | 0.019639 | 0.019639 | 0.0 | 2.36 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.08 Other | | 0.08279 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398746 -379.85027 -379.85027 0.8731068 202.78866 -24.648828 -175.52051 -379.85027 0 398800 -379.85067 -379.85067 9.1056656 14.923795 4.3021236 8.0910781 -379.85067 0 398900 -379.85068 -379.85068 1.7731908 3.328546 0.87968365 1.1113429 -379.85068 0 399000 -379.85068 -379.85068 -0.53502519 -1.6389386 0.068860619 -0.034997628 -379.85068 0 399100 -379.85068 -379.85068 0.12372716 0.18682983 0.01843367 0.16591796 -379.85068 0 399200 -379.85068 -379.85068 0.36585833 0.59217771 0.29711435 0.20828293 -379.85068 0 399249 -379.85068 -379.85068 0.0088971521 -0.011291902 0.018757063 0.019226295 -379.85068 0 Loop time of 0.621431 on 1 procs for 503 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 = -379.850267307 -379.850684596 -379.850684596 Force two-norm initial, final = 0.244116 2.81588e-05 Force max component initial, final = 0.17718 1.67997e-05 Final line search alpha, max atom move = 1 1.67997e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50951 | 0.50951 | 0.50951 | 0.0 | 81.99 Neigh | 0.037539 | 0.037539 | 0.037539 | 0.0 | 6.04 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 2.29 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0094559 | 0.0094559 | 0.0094559 | 0.0 | 1.52 Other | | 0.05058 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 399249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399249 -379.91709 -379.91709 -80.1065 111.97248 -17.173366 -335.11861 -379.91709 0 399300 -379.9181 -379.9181 7.8838037 4.7564715 9.6992297 9.1957099 -379.9181 0 399400 -379.91816 -379.91816 -1.3711064 -4.2009818 -0.74665995 0.83432259 -379.91816 0 399500 -379.91816 -379.91816 -0.56072206 0.60775491 -0.9540481 -1.335873 -379.91816 0 399600 -379.91816 -379.91816 -0.24990799 -0.77622877 0.028148511 -0.0016437187 -379.91816 0 399700 -379.91816 -379.91816 -0.25616945 -0.34366872 -0.20699764 -0.217842 -379.91816 0 399800 -379.91816 -379.91816 -0.00073953704 -0.00054285694 -0.001983636 0.0003078818 -379.91816 0 399900 -379.91816 -379.91816 -4.4039403e-07 -1.4836463e-06 1.1834133e-06 -1.0209491e-06 -379.91816 0 400000 -379.91816 -379.91816 -2.6664322e-07 -1.8641262e-07 -1.2396519e-07 -4.8955184e-07 -379.91816 0 400086 -379.91816 -379.91816 1.5576254e-08 1.4799234e-08 1.5842817e-08 1.608671e-08 -379.91816 0 Loop time of 0.917033 on 1 procs for 837 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 = -379.917087475 -379.918156643 -379.918156643 Force two-norm initial, final = 0.324745 2.43413e-11 Force max component initial, final = 0.29278 1.40554e-11 Final line search alpha, max atom move = 1 1.40554e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79127 | 0.79127 | 0.79127 | 0.0 | 86.29 Neigh | 0.034604 | 0.034604 | 0.034604 | 0.0 | 3.77 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 2.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.08 Other | | 0.06677 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400086 -380.00387 -380.00387 -52.979992 231.06591 -2.1220602 -387.88383 -380.00387 0 400100 -380.00487 -380.00487 51.383808 -58.754022 148.89509 64.010356 -380.00487 0 400200 -380.00511 -380.00511 -1.1846557 -0.7736312 -1.253556 -1.5267798 -380.00511 0 400300 -380.00511 -380.00511 0.0017098181 0.12098503 -0.0035731766 -0.1122824 -380.00511 0 400400 -380.00511 -380.00511 -0.0010602215 0.0013195158 -0.00066191999 -0.0038382604 -380.00511 0 400500 -380.00511 -380.00511 -1.5749199e-05 0.000115383 -0.00014667972 -1.5950879e-05 -380.00511 0 400600 -380.00511 -380.00511 1.7238058e-07 1.66522e-07 1.876295e-07 1.6299022e-07 -380.00511 0 400700 -380.00511 -380.00511 -1.0421396e-08 -2.6682205e-08 2.493472e-08 -2.9516703e-08 -380.00511 0 400765 -380.00511 -380.00511 7.6552295e-09 8.5671464e-09 3.6051999e-09 1.0793342e-08 -380.00511 0 Loop time of 0.675286 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.003865917 -380.005108018 -380.005108018 Force two-norm initial, final = 0.408856 1.47239e-11 Force max component initial, final = 0.338821 9.42944e-12 Final line search alpha, max atom move = 1 9.42944e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57913 | 0.57913 | 0.57913 | 0.0 | 85.76 Neigh | 0.020186 | 0.020186 | 0.020186 | 0.0 | 2.99 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 2.80 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.05628 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400765 -380.10084 -380.10084 41.574344 454.16286 -0.25539821 -329.18443 -380.10084 0 400800 -380.10162 -380.10162 -15.306811 -14.53851 -17.799899 -13.582025 -380.10162 0 400900 -380.10168 -380.10168 -1.5192197 -5.7064514 -3.2744002 4.4231925 -380.10168 0 401000 -380.10168 -380.10168 0.12093374 -0.87297555 -0.99472138 2.2304982 -380.10168 0 401100 -380.10168 -380.10168 0.02054441 -0.28881708 -0.19500737 0.54545767 -380.10168 0 401200 -380.10168 -380.10168 -0.012328214 0.014173329 0.049959447 -0.10111742 -380.10168 0 401300 -380.10168 -380.10168 -0.0029912222 -0.0029966418 -0.0034638573 -0.0025131676 -380.10168 0 401400 -380.10168 -380.10168 -0.00012514268 4.9388266e-05 -0.00032898239 -9.5833924e-05 -380.10168 0 401500 -380.10168 -380.10168 -5.3702112e-06 -5.4346396e-06 -5.30283e-06 -5.3731639e-06 -380.10168 0 401594 -380.10168 -380.10168 9.9260754e-09 1.3289896e-08 -7.5138864e-10 1.7239719e-08 -380.10168 0 Loop time of 0.9225 on 1 procs for 829 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 = -380.100841695 -380.101684621 -380.101684621 Force two-norm initial, final = 0.497969 2.14183e-11 Force max component initial, final = 0.396658 1.50601e-11 Final line search alpha, max atom move = 1 1.50601e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77383 | 0.77383 | 0.77383 | 0.0 | 83.88 Neigh | 0.047437 | 0.047437 | 0.047437 | 0.0 | 5.14 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 2.79 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.07441 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401594 -380.19579 -380.19579 93.065235 545.73953 -48.216047 -218.32778 -380.19579 0 401600 -380.19609 -380.19609 5.9588805 4.3934405 -7.8191306 21.302332 -380.19609 0 401700 -380.19619 -380.19619 -0.085373739 -1.8626447 -1.3757592 2.9822826 -380.19619 0 401800 -380.19619 -380.19619 0.058782039 -0.11952899 0.068959037 0.22691607 -380.19619 0 401829 -380.19619 -380.19619 0.001675479 0.0023529555 0.0023049476 0.00036853398 -380.19619 0 Loop time of 0.258086 on 1 procs for 235 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 = -380.195791372 -380.196185486 -380.196185486 Force two-norm initial, final = 0.518334 7.59581e-06 Force max component initial, final = 0.476621 2.0543e-06 Final line search alpha, max atom move = 1 2.0543e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21306 | 0.21306 | 0.21306 | 0.0 | 82.55 Neigh | 0.016123 | 0.016123 | 0.016123 | 0.0 | 6.25 Comm | 0.0076175 | 0.0076175 | 0.0076175 | 0.0 | 2.95 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.09 Other | | 0.021 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401829 -380.2787 -380.2787 79.995671 482.82683 -141.7672 -101.07262 -380.2787 0 401900 -380.27884 -380.27884 0.15813587 0.42688024 0.92267019 -0.87514282 -380.27884 0 402000 -380.27884 -380.27884 -0.08189388 0.52295531 0.41191505 -1.180552 -380.27884 0 402100 -380.27884 -380.27884 -0.32750915 -0.092386523 -0.013495494 -0.87664543 -380.27884 0 402200 -380.27884 -380.27884 0.056451424 0.98639642 -1.3143647 0.49732255 -380.27884 0 402295 -380.27884 -380.27884 0.031633265 0.049299894 0.035500258 0.010099643 -380.27884 0 Loop time of 0.478741 on 1 procs for 466 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.27869512 -380.278839789 -380.278839789 Force two-norm initial, final = 0.44906 5.39223e-05 Force max component initial, final = 0.421691 4.30455e-05 Final line search alpha, max atom move = 1 4.30455e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41688 | 0.41688 | 0.41688 | 0.0 | 87.08 Neigh | 0.0071118 | 0.0071118 | 0.0071118 | 0.0 | 1.49 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 2.72 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.10 Other | | 0.04117 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 402295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402295 -380.3425 -380.3425 65.090623 407.64133 -200.0275 -12.341966 -380.3425 0 402300 -380.34257 -380.34257 5.675916 15.042148 -1.4601337 3.4457341 -380.34257 0 402400 -380.34257 -380.34257 -0.35709463 -2.2456338 0.8418897 0.33246018 -380.34257 0 402500 -380.34257 -380.34257 0.4916712 0.3278828 0.73024159 0.41688921 -380.34257 0 402600 -380.34257 -380.34257 -0.019520163 0.084029355 -0.088836281 -0.053753563 -380.34257 0 402700 -380.34257 -380.34257 -0.055265877 -0.05759925 -0.030432099 -0.077766281 -380.34257 0 402800 -380.34257 -380.34257 -2.5926461e-06 1.1389952e-05 -2.0154366e-05 9.8647487e-07 -380.34257 0 402900 -380.34257 -380.34257 1.2011853e-08 4.9754316e-08 1.581567e-07 -1.7187546e-07 -380.34257 0 403000 -380.34257 -380.34257 1.0932787e-08 2.4484389e-08 1.8868914e-08 -1.0554941e-08 -380.34257 0 403010 -380.34257 -380.34257 2.0801105e-09 -9.3989701e-10 6.5098672e-09 6.7036134e-10 -380.34257 0 Loop time of 0.719923 on 1 procs for 715 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.34250247 -380.342573575 -380.342573575 Force two-norm initial, final = 0.396786 5.8504e-12 Force max component initial, final = 0.356041 5.68723e-12 Final line search alpha, max atom move = 1 5.68723e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62781 | 0.62781 | 0.62781 | 0.0 | 87.20 Neigh | 0.0024533 | 0.0024533 | 0.0024533 | 0.0 | 0.34 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 2.56 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.09 Other | | 0.07045 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 403010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403010 -380.3845 -380.3845 52.708813 337.0224 -198.6898 19.793839 -380.3845 0 403100 -380.38455 -380.38455 0.067791468 0.060430587 0.11037753 0.032566284 -380.38455 0 403200 -380.38455 -380.38455 -0.0074532896 -0.031624953 -0.0045238336 0.013788918 -380.38455 0 403253 -380.38455 -380.38455 0.0055909803 0.020260132 0.0014861403 -0.0049733314 -380.38455 0 Loop time of 0.233795 on 1 procs for 243 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384496941 -380.384550192 -380.384550192 Force two-norm initial, final = 0.342231 1.83906e-05 Force max component initial, final = 0.294374 1.76929e-05 Final line search alpha, max atom move = 1 1.76929e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20682 | 0.20682 | 0.20682 | 0.0 | 88.46 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.36 Comm | 0.0061879 | 0.0061879 | 0.0061879 | 0.0 | 2.65 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.10 Other | | 0.01969 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403253 -380.40532 -380.40532 33.95366 247.08737 -161.97039 16.744001 -380.40532 0 403300 -380.40535 -380.40535 -0.92166653 -0.18043792 -2.2350427 -0.34951898 -380.40535 0 403400 -380.40535 -380.40535 -0.0020118324 -0.0025013614 -0.0043615224 0.0008273867 -380.40535 0 403500 -380.40535 -380.40535 -0.0010156714 0.0048072879 -0.00217966 -0.005674642 -380.40535 0 403600 -380.40535 -380.40535 -3.8036207e-05 3.6936959e-05 -0.00011630227 -3.4743314e-05 -380.40535 0 403700 -380.40535 -380.40535 -6.7150673e-07 -3.6421253e-07 -6.1375949e-07 -1.0365482e-06 -380.40535 0 403797 -380.40535 -380.40535 -2.7124956e-09 -5.9554093e-10 -2.000362e-11 -7.5219422e-09 -380.40535 0 Loop time of 0.567095 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.405318101 -380.40535269 -380.40535269 Force two-norm initial, final = 0.25866 7.86644e-12 Force max component initial, final = 0.215828 6.57052e-12 Final line search alpha, max atom move = 1 6.57052e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50101 | 0.50101 | 0.50101 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 2.67 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.05024 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 403797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403797 -380.40649 -380.40649 16.007206 130.44551 -106.32644 23.902547 -380.40649 0 403800 -380.4065 -380.4065 6.4557979 11.890147 -9.0821665 16.559413 -380.4065 0 403900 -380.40651 -380.40651 0.060631636 0.18810297 0.080018375 -0.086226438 -380.40651 0 404000 -380.40651 -380.40651 -0.0001928251 -0.0010641759 -0.00058286435 0.001068565 -380.40651 0 404048 -380.40651 -380.40651 -0.0072417564 -0.016039726 -0.0072594519 0.0015739088 -380.40651 0 Loop time of 0.239412 on 1 procs for 251 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.406494219 -380.406512717 -380.406512717 Force two-norm initial, final = 0.148882 1.55515e-05 Force max component initial, final = 0.113946 1.40099e-05 Final line search alpha, max atom move = 1 1.40099e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20943 | 0.20943 | 0.20943 | 0.0 | 87.48 Neigh | 0.0028923 | 0.0028923 | 0.0028923 | 0.0 | 1.21 Comm | 0.0066311 | 0.0066311 | 0.0066311 | 0.0 | 2.77 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.10 Other | | 0.02015 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 404048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404048 -380.38919 -380.38919 8.1077469 11.510655 -45.668194 58.480779 -380.38919 0 404100 -380.38921 -380.38921 6.3317175 5.816265 8.7513211 4.4275665 -380.38921 0 404200 -380.38922 -380.38922 -0.97483963 -1.7644806 -0.33822171 -0.82181662 -380.38922 0 404300 -380.38922 -380.38922 0.79749507 -0.067765123 1.4350017 1.0252486 -380.38922 0 404400 -380.38922 -380.38922 0.0052981099 -0.023953923 0.081848016 -0.041999763 -380.38922 0 404469 -380.38922 -380.38922 -0.000162418 -0.00036544075 -0.00019144799 6.9634732e-05 -380.38922 0 Loop time of 0.635206 on 1 procs for 421 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 = -380.389194191 -380.389216431 -380.389216431 Force two-norm initial, final = 0.0670507 4.06647e-06 Force max component initial, final = 0.0510847 7.93881e-07 Final line search alpha, max atom move = 1 7.93881e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57226 | 0.57226 | 0.57226 | 0.0 | 90.09 Neigh | 0.0025187 | 0.0025187 | 0.0025187 | 0.0 | 0.40 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 1.77 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.07 Other | | 0.04871 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 404469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404469 -380.3541 -380.3541 0.96489124 -110.06958 12.476671 100.48758 -380.3541 0 404500 -380.35414 -380.35414 -2.3785957 -2.6541092 -3.433088 -1.0485898 -380.35414 0 404600 -380.35414 -380.35414 -0.20990982 -0.57239121 -0.44512007 0.38778181 -380.35414 0 404700 -380.35414 -380.35414 -0.15521668 0.050861238 0.014073863 -0.53058515 -380.35414 0 404800 -380.35414 -380.35414 -0.039860553 -0.016340704 -0.085149953 -0.018091001 -380.35414 0 404900 -380.35414 -380.35414 -3.4518276e-07 2.3440431e-05 2.6250484e-05 -5.0726464e-05 -380.35414 0 404934 -380.35414 -380.35414 1.18337e-06 7.3893397e-06 -5.3551282e-06 1.5158985e-06 -380.35414 0 Loop time of 0.652375 on 1 procs for 465 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 = -380.354098541 -380.354143585 -380.354143585 Force two-norm initial, final = 0.131819 8.15578e-09 Force max component initial, final = 0.0961506 6.45553e-09 Final line search alpha, max atom move = 1 6.45553e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57105 | 0.57105 | 0.57105 | 0.0 | 87.53 Neigh | 0.016139 | 0.016139 | 0.016139 | 0.0 | 2.47 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 1.98 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.07 Other | | 0.05173 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404934 -380.30113 -380.30113 4.4205749 -204.50853 65.161541 152.60872 -380.30113 0 405000 -380.30122 -380.30122 -0.75972549 0.12907924 1.0169449 -3.4252006 -380.30122 0 405100 -380.30122 -380.30122 -0.040752062 -0.48650356 0.38386384 -0.019616475 -380.30122 0 405200 -380.30122 -380.30122 0.12903708 -0.090127073 0.22242865 0.25480968 -380.30122 0 405300 -380.30122 -380.30122 -0.001961316 0.0049442899 -0.015497275 0.004669037 -380.30122 0 405400 -380.30122 -380.30122 -0.00010107346 1.2896153e-05 -0.00036794488 5.1828333e-05 -380.30122 0 405500 -380.30122 -380.30122 -1.6022938e-07 -3.2210325e-07 4.5477527e-08 -2.040624e-07 -380.30122 0 405600 -380.30122 -380.30122 7.8808358e-10 8.4781839e-10 1.102859e-09 4.1357336e-10 -380.30122 0 405620 -380.30122 -380.30122 3.2844647e-10 1.3955746e-09 -1.4789355e-09 1.0687003e-09 -380.30122 0 Loop time of 0.697507 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.301129611 -380.301224738 -380.301224738 Force two-norm initial, final = 0.231405 2.31914e-12 Force max component initial, final = 0.178649 1.29185e-12 Final line search alpha, max atom move = 1 1.29185e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60942 | 0.60942 | 0.60942 | 0.0 | 87.37 Neigh | 0.0080292 | 0.0080292 | 0.0080292 | 0.0 | 1.15 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 2.71 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.10 Other | | 0.06035 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405620 -380.22981 -380.22981 22.529475 -265.02419 105.00341 227.6092 -380.22981 0 405700 -380.23002 -380.23002 5.3339186 -1.8298773 7.4877926 10.34384 -380.23002 0 405800 -380.23002 -380.23002 -0.43904194 -0.1390724 -0.65018421 -0.5278692 -380.23002 0 405900 -380.23002 -380.23002 0.14408366 0.27509854 0.20357676 -0.04642432 -380.23002 0 406000 -380.23002 -380.23002 -0.0011809657 0.036618661 -0.040300921 0.00013936268 -380.23002 0 406100 -380.23002 -380.23002 -3.1445101e-07 2.9840032e-06 3.1569038e-06 -7.0842601e-06 -380.23002 0 406113 -380.23002 -380.23002 9.1258527e-08 3.1792611e-08 9.8210428e-08 1.4377254e-07 -380.23002 0 Loop time of 0.505839 on 1 procs for 493 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 = -380.229806462 -380.230020809 -380.230020809 Force two-norm initial, final = 0.321422 2.80681e-09 Force max component initial, final = 0.231516 5.83437e-10 Final line search alpha, max atom move = 1 5.83437e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43055 | 0.43055 | 0.43055 | 0.0 | 85.12 Neigh | 0.018406 | 0.018406 | 0.018406 | 0.0 | 3.64 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 2.82 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.09 Other | | 0.04207 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406113 -380.14077 -380.14077 32.837349 -339.27256 114.33999 323.44462 -380.14077 0 406200 -380.14126 -380.14126 -23.135507 -25.695006 -21.082525 -22.628991 -380.14126 0 406300 -380.14127 -380.14127 -0.033107725 -0.6110923 0.38652984 0.12523928 -380.14127 0 406400 -380.14127 -380.14127 -0.078505837 -0.16859478 -0.63683881 0.56991608 -380.14127 0 406500 -380.14127 -380.14127 -0.0055994669 -0.0074680371 -0.013323346 0.003992983 -380.14127 0 406600 -380.14127 -380.14127 -9.3046525e-05 -0.00018227664 -4.8667301e-05 -4.8195633e-05 -380.14127 0 406700 -380.14127 -380.14127 -2.3640517e-06 2.270962e-06 -6.4341084e-06 -2.9290088e-06 -380.14127 0 406794 -380.14127 -380.14127 -5.7388132e-08 -1.2366779e-07 -8.0603243e-09 -4.0436278e-08 -380.14127 0 Loop time of 0.677021 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.140773978 -380.141269783 -380.141269783 Force two-norm initial, final = 0.42742 1.20857e-10 Force max component initial, final = 0.296383 1.08066e-10 Final line search alpha, max atom move = 1 1.08066e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58181 | 0.58181 | 0.58181 | 0.0 | 85.94 Neigh | 0.018777 | 0.018777 | 0.018777 | 0.0 | 2.77 Comm | 0.018953 | 0.018953 | 0.018953 | 0.0 | 2.80 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.09 Other | | 0.05673 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406794 -380.03728 -380.03728 15.23635 -442.67406 84.718108 403.665 -380.03728 0 406800 -380.03799 -380.03799 46.761002 105.22011 18.574773 16.488126 -380.03799 0 406900 -380.0382 -380.0382 -0.73563138 -0.22107177 -0.90335803 -1.0824643 -380.0382 0 407000 -380.0382 -380.0382 -1.1396865 0.89477344 -2.8349125 -1.4789204 -380.0382 0 407100 -380.0382 -380.0382 -0.14675928 -0.15693846 -0.088842731 -0.19449666 -380.0382 0 407200 -380.0382 -380.0382 -0.029784851 -0.063889059 -0.0029713421 -0.022494153 -380.0382 0 407300 -380.0382 -380.0382 -0.0016279505 -0.021256675 0.01974768 -0.0033748567 -380.0382 0 407400 -380.0382 -380.0382 -0.00014264998 -0.00072575396 0.00050363808 -0.00020583405 -380.0382 0 407500 -380.0382 -380.0382 -5.5846964e-06 1.394785e-06 -1.0055301e-06 -1.7143344e-05 -380.0382 0 407600 -380.0382 -380.0382 1.0597566e-07 1.9046178e-08 2.2048673e-07 7.8394063e-08 -380.0382 0 407666 -380.0382 -380.0382 1.0330442e-08 1.087643e-08 7.9046959e-09 1.2210198e-08 -380.0382 0 Loop time of 0.893977 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 = -380.037275713 -380.038202198 -380.038202198 Force two-norm initial, final = 0.53829 2.11685e-11 Force max component initial, final = 0.386726 1.0665e-11 Final line search alpha, max atom move = 1 1.0665e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77657 | 0.77657 | 0.77657 | 0.0 | 86.87 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 1.65 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 2.76 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.0769 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 407666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407666 -379.92633 -379.92633 28.380314 -417.94997 54.071816 449.01909 -379.92633 0 407700 -379.92762 -379.92762 -2.5249319 56.29233 1.1675323 -65.034658 -379.92762 0 407800 -379.92765 -379.92765 -1.4286712 -0.71276481 -1.8919712 -1.6812777 -379.92765 0 407900 -379.92765 -379.92765 0.23810359 -0.41874437 1.1789924 -0.045937212 -379.92765 0 408000 -379.92765 -379.92765 0.44028289 -0.38279694 0.98401321 0.7196324 -379.92765 0 408100 -379.92765 -379.92765 0.1382548 0.22155131 0.21311894 -0.019905842 -379.92765 0 408200 -379.92765 -379.92765 0.11678668 0.040535828 0.0096964186 0.30012779 -379.92765 0 408300 -379.92765 -379.92765 0.015002696 0.020736112 0.015117385 0.0091545905 -379.92765 0 408400 -379.92765 -379.92765 0.00024497805 5.4229221e-05 0.0022235774 -0.0015428725 -379.92765 0 408500 -379.92765 -379.92765 -3.7944661e-07 -1.5301045e-07 -3.5129652e-07 -6.3403286e-07 -379.92765 0 408600 -379.92765 -379.92765 6.7065787e-09 2.0487195e-09 1.0107153e-08 7.9638641e-09 -379.92765 0 408636 -379.92765 -379.92765 -4.9183453e-10 8.1123165e-10 -3.0357447e-09 7.4900952e-10 -379.92765 0 Loop time of 0.956345 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.926332825 -379.927649949 -379.927649949 Force two-norm initial, final = 0.55219 3.03879e-12 Force max component initial, final = 0.392279 2.65201e-12 Final line search alpha, max atom move = 1 2.65201e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83323 | 0.83323 | 0.83323 | 0.0 | 87.13 Neigh | 0.015063 | 0.015063 | 0.015063 | 0.0 | 1.58 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 2.72 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.10 Other | | 0.08098 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 31 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 : 408636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408636 -379.81837 -379.81837 66.583966 -287.68977 24.947454 462.49421 -379.81837 0 408700 -379.81987 -379.81987 2.2368514 3.4016297 4.2609438 -0.95201928 -379.81987 0 408800 -379.81988 -379.81988 -0.072876767 -0.11164806 -0.11726217 0.010279922 -379.81988 0 408900 -379.81988 -379.81988 -0.37234904 -0.17301777 -0.22875493 -0.71527442 -379.81988 0 409000 -379.81988 -379.81988 -0.051252138 -0.051528925 -0.075982469 -0.02624502 -379.81988 0 409100 -379.81988 -379.81988 -0.0001538116 -0.00028161288 3.8556859e-06 -0.00018367759 -379.81988 0 409200 -379.81988 -379.81988 -3.0151285e-08 -5.3630171e-07 -1.9786181e-07 6.4370967e-07 -379.81988 0 409256 -379.81988 -379.81988 -5.2196975e-08 -8.7877044e-08 -4.4594497e-08 -2.4119383e-08 -379.81988 0 Loop time of 0.620331 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.818367496 -379.819884494 -379.819884494 Force two-norm initial, final = 0.494651 8.88507e-11 Force max component initial, final = 0.404073 7.67978e-11 Final line search alpha, max atom move = 1 7.67978e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53082 | 0.53082 | 0.53082 | 0.0 | 85.57 Neigh | 0.020208 | 0.020208 | 0.020208 | 0.0 | 3.26 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 2.81 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.09 Other | | 0.05124 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409256 -379.72362 -379.72362 97.477281 -169.58073 17.125698 444.88687 -379.72362 0 409300 -379.72498 -379.72498 4.1286472 -13.893032 51.811687 -25.532713 -379.72498 0 409400 -379.72504 -379.72504 6.4946612 5.8462231 4.6266687 9.0110917 -379.72504 0 409500 -379.72504 -379.72504 -3.8229919 -5.3696642 -2.8316366 -3.2676748 -379.72504 0 409600 -379.72504 -379.72504 0.46381923 0.942822 -0.49667086 0.94530653 -379.72504 0 409700 -379.72504 -379.72504 -0.11334664 -0.083104877 -0.12915702 -0.12777801 -379.72504 0 409800 -379.72504 -379.72504 -0.00039713111 -0.0003813906 -0.00022458009 -0.00058542265 -379.72504 0 409900 -379.72504 -379.72504 -9.3118628e-06 -1.1015591e-05 -8.493839e-06 -8.4261585e-06 -379.72504 0 410000 -379.72504 -379.72504 2.2001547e-07 5.7724324e-08 -7.5338236e-07 1.3557045e-06 -379.72504 0 410100 -379.72504 -379.72504 1.920004e-09 -1.2390489e-08 1.4639418e-08 3.5110834e-09 -379.72504 0 410112 -379.72504 -379.72504 4.834027e-09 6.5234848e-09 8.2013002e-09 -2.2270395e-10 -379.72504 0 Loop time of 0.923152 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.723615009 -379.725040022 -379.725040022 Force two-norm initial, final = 0.43488 9.72632e-12 Force max component initial, final = 0.38873 7.16699e-12 Final line search alpha, max atom move = 1 7.16699e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76277 | 0.76277 | 0.76277 | 0.0 | 82.63 Neigh | 0.055888 | 0.055888 | 0.055888 | 0.0 | 6.05 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 2.96 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.07618 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410112 -379.64803 -379.64803 58.703154 -218.55602 23.728412 370.93707 -379.64803 0 410200 -379.64896 -379.64896 1.2268544 -2.8315718 0.64846393 5.8636709 -379.64896 0 410300 -379.64896 -379.64896 -1.454725 -1.276919 -2.4419463 -0.64530977 -379.64896 0 410400 -379.64896 -379.64896 -0.3346762 -0.29730219 0.14046496 -0.84719138 -379.64896 0 410500 -379.64896 -379.64896 0.04712112 0.039916435 0.049594425 0.051852501 -379.64896 0 410600 -379.64896 -379.64896 6.7095356e-05 8.8711865e-05 4.8272072e-05 6.4302131e-05 -379.64896 0 410700 -379.64896 -379.64896 -1.2820754e-09 2.2487199e-08 -3.0762039e-08 4.428613e-09 -379.64896 0 410800 -379.64896 -379.64896 -4.1839438e-08 -1.3275162e-08 -6.2363342e-08 -4.9879811e-08 -379.64896 0 410803 -379.64896 -379.64896 6.5882933e-09 -1.1932832e-09 1.115971e-08 9.7984529e-09 -379.64896 0 Loop time of 0.710596 on 1 procs for 691 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 = -379.648033556 -379.648961968 -379.648961968 Force two-norm initial, final = 0.389027 1.50622e-11 Force max component initial, final = 0.324161 9.75323e-12 Final line search alpha, max atom move = 1 9.75323e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60803 | 0.60803 | 0.60803 | 0.0 | 85.57 Neigh | 0.02117 | 0.02117 | 0.02117 | 0.0 | 2.98 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 2.83 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.06046 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 410803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410803 -379.59216 -379.59216 -6.0304412 -322.49985 29.630724 274.7778 -379.59216 0 410900 -379.59259 -379.59259 9.4790696 2.7741404 10.352721 15.310347 -379.59259 0 411000 -379.59259 -379.59259 1.1151708 0.54192261 1.4946354 1.3089543 -379.59259 0 411100 -379.59259 -379.59259 0.90498924 0.37730654 1.0181033 1.3195579 -379.59259 0 411200 -379.59259 -379.59259 -0.00068003456 -0.0068256646 0.033664684 -0.028879124 -379.59259 0 411300 -379.59259 -379.59259 2.3686395e-05 -0.00016633486 -0.00021856231 0.00045595636 -379.59259 0 411400 -379.59259 -379.59259 -1.6191997e-08 -3.6849173e-07 -7.8327434e-07 1.1031901e-06 -379.59259 0 411486 -379.59259 -379.59259 5.2818032e-08 7.707055e-08 5.5684962e-08 2.5698585e-08 -379.59259 0 Loop time of 0.70812 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.592160986 -379.592593078 -379.592593078 Force two-norm initial, final = 0.375809 8.67405e-11 Force max component initial, final = 0.281863 6.73749e-11 Final line search alpha, max atom move = 1 6.73749e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60671 | 0.60671 | 0.60671 | 0.0 | 85.68 Neigh | 0.021017 | 0.021017 | 0.021017 | 0.0 | 2.97 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.79 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.05986 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411486 -379.55745 -379.55745 12.419287 -217.36645 30.436354 224.18796 -379.55745 0 411500 -379.55761 -379.55761 -11.895581 -58.734779 -16.245106 39.293143 -379.55761 0 411600 -379.55766 -379.55766 -0.37559914 -2.3550533 -3.5672426 4.7954985 -379.55766 0 411700 -379.55766 -379.55766 -0.20905572 -0.37584462 -0.71076386 0.45944132 -379.55766 0 411800 -379.55766 -379.55766 -0.0011004052 -0.014680569 -0.0073647479 0.018744101 -379.55766 0 411900 -379.55766 -379.55766 -4.4177904e-05 0.00023826102 -0.00031207995 -5.8714787e-05 -379.55766 0 412000 -379.55766 -379.55766 5.0511894e-09 -3.9335305e-08 -3.4520691e-08 8.9009564e-08 -379.55766 0 412024 -379.55766 -379.55766 -7.6621201e-09 2.1007035e-09 -3.2191532e-08 7.1044682e-09 -379.55766 0 Loop time of 0.546296 on 1 procs for 538 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.55745168 -379.557662135 -379.557662135 Force two-norm initial, final = 0.276414 3.28069e-11 Force max component initial, final = 0.195949 2.8137e-11 Final line search alpha, max atom move = 1 2.8137e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46402 | 0.46402 | 0.46402 | 0.0 | 84.94 Neigh | 0.019838 | 0.019838 | 0.019838 | 0.0 | 3.63 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 2.86 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.0462 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412024 -379.54685 -379.54685 62.124349 -17.534601 22.283403 181.62424 -379.54685 0 412100 -379.54694 -379.54694 -1.6079015 5.6642505 -1.8231656 -8.6647892 -379.54694 0 412200 -379.54694 -379.54694 0.67804473 2.144382 1.0000122 -1.11026 -379.54694 0 412300 -379.54694 -379.54694 0.27876317 0.34189291 0.52676196 -0.03236537 -379.54694 0 412400 -379.54694 -379.54694 0.0035893996 -0.00027286658 0.0010661043 0.0099749611 -379.54694 0 412500 -379.54694 -379.54694 -3.7600814e-05 -6.2683693e-05 -2.512154e-05 -2.499721e-05 -379.54694 0 412600 -379.54694 -379.54694 -2.278343e-08 2.8474764e-08 1.3152066e-08 -1.0997712e-07 -379.54694 0 412641 -379.54694 -379.54694 3.7793705e-08 -1.2661228e-08 3.1123498e-07 -1.8519264e-07 -379.54694 0 Loop time of 0.603374 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.546853318 -379.546942482 -379.546942482 Force two-norm initial, final = 0.161774 3.19016e-10 Force max component initial, final = 0.158754 2.72067e-10 Final line search alpha, max atom move = 1 2.72067e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52478 | 0.52478 | 0.52478 | 0.0 | 86.97 Neigh | 0.0096631 | 0.0096631 | 0.0096631 | 0.0 | 1.60 Comm | 0.016612 | 0.016612 | 0.016612 | 0.0 | 2.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.10 Other | | 0.05161 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 412641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412641 -379.5615 -379.5615 99.595352 174.8107 13.606448 110.36891 -379.5615 0 412700 -379.56154 -379.56154 -5.6506513 -2.5586985 -9.3866523 -5.0066031 -379.56154 0 412800 -379.56154 -379.56154 -0.88653426 -1.2858582 -0.81867906 -0.55506553 -379.56154 0 412900 -379.56154 -379.56154 -0.43337474 -0.64070213 -0.32216233 -0.33725976 -379.56154 0 413000 -379.56154 -379.56154 -0.058437912 -0.39102838 0.0025451789 0.21316946 -379.56154 0 413100 -379.56154 -379.56154 -0.0071274486 -0.0083912413 -0.0058776538 -0.0071134507 -379.56154 0 413200 -379.56154 -379.56154 -5.5497724e-05 -0.00011501215 1.645867e-05 -6.7939689e-05 -379.56154 0 413300 -379.56154 -379.56154 -7.3191018e-07 -4.2021072e-07 -8.2292174e-07 -9.5259807e-07 -379.56154 0 413400 -379.56154 -379.56154 1.5197699e-07 2.120158e-07 1.333085e-07 1.1060667e-07 -379.56154 0 413500 -379.56154 -379.56154 5.563271e-09 1.212149e-08 -6.4507089e-10 5.2133942e-09 -379.56154 0 413600 -379.56154 -379.56154 -1.0990154e-09 -3.2320293e-09 1.4470038e-09 -1.5120206e-09 -379.56154 0 413603 -379.56154 -379.56154 -5.7737507e-09 -3.4034628e-09 -7.1640391e-09 -6.7537502e-09 -379.56154 0 Loop time of 0.935879 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.561499134 -379.561536319 -379.561536319 Force two-norm initial, final = 0.182009 9.19145e-12 Force max component initial, final = 0.15281 6.26315e-12 Final line search alpha, max atom move = 1 6.26315e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8213 | 0.8213 | 0.8213 | 0.0 | 87.76 Neigh | 0.0057929 | 0.0057929 | 0.0057929 | 0.0 | 0.62 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 2.73 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.09 Other | | 0.08212 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413603 -379.60044 -379.60044 86.025085 268.83504 11.157917 -21.917696 -379.60044 0 413700 -379.6006 -379.6006 -0.37003698 0.075827879 0.065142183 -1.251081 -379.6006 0 413800 -379.6006 -379.6006 -0.59988602 -0.44763035 0.27088117 -1.6229089 -379.6006 0 413900 -379.6006 -379.6006 0.012556698 -0.0087552615 0.021446742 0.024978612 -379.6006 0 414000 -379.6006 -379.6006 1.2782579e-06 8.7682429e-07 7.3723797e-07 2.2207114e-06 -379.6006 0 414100 -379.6006 -379.6006 -2.0874807e-07 -1.9254874e-07 -2.3946393e-07 -1.9423152e-07 -379.6006 0 414151 -379.6006 -379.6006 -3.0521449e-08 -3.1791892e-08 -1.9977697e-08 -3.9794759e-08 -379.6006 0 Loop time of 0.553008 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.600442318 -379.600600707 -379.600600707 Force two-norm initial, final = 0.23974 5.17097e-11 Force max component initial, final = 0.235018 3.47917e-11 Final line search alpha, max atom move = 1 3.47917e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4651 | 0.4651 | 0.4651 | 0.0 | 84.10 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 4.33 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 2.93 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.10 Other | | 0.04707 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414151 -379.66308 -379.66308 -23.390588 158.60519 7.5706975 -236.34765 -379.66308 0 414200 -379.66385 -379.66385 -2.7161481 -5.177884 19.713235 -22.683795 -379.66385 0 414300 -379.66391 -379.66391 -0.33742091 -4.0932008 -4.9687478 8.0496859 -379.66391 0 414400 -379.66392 -379.66392 -0.50170655 -1.3221309 -2.2151097 2.0321209 -379.66392 0 414500 -379.66392 -379.66392 0.10839737 0.50334237 0.5103709 -0.68852117 -379.66392 0 414600 -379.66392 -379.66392 0.0016690655 0.022545941 -0.04575806 0.028219315 -379.66392 0 414700 -379.66392 -379.66392 -0.001240059 -0.0040199426 -0.0011743369 0.0014741025 -379.66392 0 414800 -379.66392 -379.66392 -0.0006127245 -0.00042481011 -0.0010173269 -0.00039603653 -379.66392 0 414900 -379.66392 -379.66392 3.2107481e-06 3.5664362e-06 2.8909269e-06 3.1748811e-06 -379.66392 0 415000 -379.66392 -379.66392 -9.1312576e-08 -5.9102146e-08 -5.6566481e-08 -1.582691e-07 -379.66392 0 415100 -379.66392 -379.66392 -6.066109e-09 -2.6458974e-09 -8.1435097e-09 -7.40892e-09 -379.66392 0 415186 -379.66392 -379.66392 -2.0604655e-09 -2.2144558e-09 -3.5070512e-09 -4.598894e-10 -379.66392 0 Loop time of 1.01816 on 1 procs for 1035 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.663081134 -379.663916065 -379.663916065 Force two-norm initial, final = 0.263328 4.25657e-12 Force max component initial, final = 0.206619 3.06549e-12 Final line search alpha, max atom move = 1 3.06549e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86148 | 0.86148 | 0.86148 | 0.0 | 84.61 Neigh | 0.04034 | 0.04034 | 0.04034 | 0.0 | 3.96 Comm | 0.029699 | 0.029699 | 0.029699 | 0.0 | 2.92 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.09 Other | | 0.0855 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 415186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415186 -379.75053 -379.75053 -120.3151 75.828287 -2.9192923 -433.8543 -379.75053 0 415200 -379.75197 -379.75197 -158.94511 -145.87941 -178.04871 -152.90721 -379.75197 0 415300 -379.75238 -379.75238 1.7389753 2.1193357 4.30592 -1.2083298 -379.75238 0 415400 -379.75238 -379.75238 -0.53455385 -0.75122214 -0.57608088 -0.27635851 -379.75238 0 415500 -379.75238 -379.75238 -0.17601832 -0.02982205 -0.42223255 -0.07600036 -379.75238 0 415600 -379.75238 -379.75238 -0.002938015 -0.0016425593 -0.018550493 0.011379007 -379.75238 0 415700 -379.75238 -379.75238 -0.058587202 -0.061408369 -0.04686007 -0.067493167 -379.75238 0 415800 -379.75238 -379.75238 2.2188886e-06 3.7663356e-06 1.0159103e-05 -7.2687728e-06 -379.75238 0 415900 -379.75238 -379.75238 -2.4078957e-07 -5.9473536e-08 -4.0872248e-07 -2.541727e-07 -379.75238 0 416000 -379.75238 -379.75238 -8.1081724e-09 -5.8194367e-09 -6.4013217e-10 -1.7864948e-08 -379.75238 0 416011 -379.75238 -379.75238 5.4459361e-09 5.0776107e-09 3.6147777e-09 7.6454198e-09 -379.75238 0 Loop time of 0.812141 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.750532595 -379.752384533 -379.752384533 Force two-norm initial, final = 0.404851 1.16349e-11 Force max component initial, final = 0.379228 6.6832e-12 Final line search alpha, max atom move = 1 6.6832e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68599 | 0.68599 | 0.68599 | 0.0 | 84.47 Neigh | 0.03179 | 0.03179 | 0.03179 | 0.0 | 3.91 Comm | 0.024165 | 0.024165 | 0.024165 | 0.0 | 2.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.06927 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 416011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416011 -379.85916 -379.85916 -108.29996 209.60819 -25.627422 -508.88064 -379.85916 0 416100 -379.86128 -379.86128 -10.312419 -5.5742545 -30.659882 5.296879 -379.86128 0 416200 -379.8613 -379.8613 -0.83805959 -3.4623161 -0.21162641 1.1597638 -379.8613 0 416300 -379.8613 -379.8613 -0.49084779 2.2552931 -2.1636696 -1.5641669 -379.8613 0 416400 -379.8613 -379.8613 0.040659656 0.082328086 -0.062295185 0.10194607 -379.8613 0 416500 -379.8613 -379.8613 -0.081792385 -0.13833282 -0.03830492 -0.068739414 -379.8613 0 416600 -379.8613 -379.8613 0.0042734539 0.004980569 0.0038688572 0.0039709354 -379.8613 0 416700 -379.8613 -379.8613 -0.00087080682 -0.00053461656 -0.0011704093 -0.00090739459 -379.8613 0 416800 -379.8613 -379.8613 -6.9887385e-07 -2.2919341e-06 6.353079e-07 -4.3999532e-07 -379.8613 0 416900 -379.8613 -379.8613 3.812873e-09 2.0870859e-08 -2.8145276e-08 1.8713036e-08 -379.8613 0 416922 -379.8613 -379.8613 8.3091313e-09 -1.135627e-08 1.7533436e-08 1.8750228e-08 -379.8613 0 Loop time of 0.907468 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.859163377 -379.861303086 -379.861303086 Force two-norm initial, final = 0.501096 2.464e-11 Force max component initial, final = 0.444692 1.63872e-11 Final line search alpha, max atom move = 1 1.63872e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76495 | 0.76495 | 0.76495 | 0.0 | 84.30 Neigh | 0.03777 | 0.03777 | 0.03777 | 0.0 | 4.16 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 2.93 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.11 Other | | 0.07702 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 77 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 : 416922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416922 -379.97793 -379.97793 -38.668967 406.59934 -50.422752 -472.18349 -379.97793 0 417000 -379.97959 -379.97959 1.5921124 3.2025869 -5.1702608 6.7440113 -379.97959 0 417100 -379.97961 -379.97961 -4.7555472 -5.0411791 -1.8636084 -7.3618542 -379.97961 0 417200 -379.97961 -379.97961 0.014762017 -0.090620586 0.063658416 0.071248221 -379.97961 0 417300 -379.97961 -379.97961 0.00016146621 0.00052531186 -0.00016935488 0.00012844164 -379.97961 0 417400 -379.97961 -379.97961 2.8000847e-06 2.5688447e-06 2.1148942e-06 3.7165152e-06 -379.97961 0 417500 -379.97961 -379.97961 5.2483218e-09 1.1699816e-08 9.8914276e-09 -5.8462783e-09 -379.97961 0 417511 -379.97961 -379.97961 3.8169352e-10 6.3719303e-09 5.1607927e-09 -1.0387642e-08 -379.97961 0 Loop time of 0.583583 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.977925787 -379.979611933 -379.979611933 Force two-norm initial, final = 0.561091 1.29357e-11 Force max component initial, final = 0.412531 9.07711e-12 Final line search alpha, max atom move = 1 9.07711e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48637 | 0.48637 | 0.48637 | 0.0 | 83.34 Neigh | 0.031 | 0.031 | 0.031 | 0.0 | 5.31 Comm | 0.017288 | 0.017288 | 0.017288 | 0.0 | 2.96 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.09 Other | | 0.04828 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417511 -380.09373 -380.09373 21.959662 498.09812 -67.214139 -365.00499 -380.09373 0 417600 -380.09471 -380.09471 -0.07191002 0.77624304 3.7939633 -4.7859364 -380.09471 0 417700 -380.09471 -380.09471 4.3809506 3.2020156 8.466042 1.4747944 -380.09471 0 417800 -380.09472 -380.09472 -2.2016987 -1.3182736 -2.985954 -2.3008685 -380.09472 0 417900 -380.09472 -380.09472 -0.078595166 -0.012389328 -0.054924676 -0.1684715 -380.09472 0 418000 -380.09472 -380.09472 -0.0031916696 -0.00043488339 -0.0039826412 -0.0051574843 -380.09472 0 418100 -380.09472 -380.09472 -2.1678434e-06 2.0516827e-06 -3.7643971e-06 -4.7908156e-06 -380.09472 0 418200 -380.09472 -380.09472 -1.1710962e-07 -4.9705591e-07 1.8002163e-07 -3.4294579e-08 -380.09472 0 418300 -380.09472 -380.09472 1.0335195e-08 -2.2633137e-08 3.2825006e-08 2.0813715e-08 -380.09472 0 418310 -380.09472 -380.09472 2.4510907e-09 3.7863542e-09 1.1847819e-08 -8.2809011e-09 -380.09472 0 Loop time of 0.796459 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 = -380.09372697 -380.094715236 -380.094715236 Force two-norm initial, final = 0.551939 1.44399e-11 Force max component initial, final = 0.435119 1.0351e-11 Final line search alpha, max atom move = 1 1.0351e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67583 | 0.67583 | 0.67583 | 0.0 | 84.85 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 3.34 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 2.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.10 Other | | 0.06996 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 418310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418310 -380.1969 -380.1969 37.105242 428.94076 -83.555261 -234.06977 -380.1969 0 418400 -380.19731 -380.19731 1.1187095 -3.2568147 20.498709 -13.885766 -380.19731 0 418500 -380.19731 -380.19731 0.097779902 -2.3375922 3.1940022 -0.56307026 -380.19731 0 418600 -380.19731 -380.19731 -0.15820087 0.98178998 -0.48521158 -0.97118102 -380.19731 0 418700 -380.19731 -380.19731 -0.003151499 -0.017033346 -0.044909558 0.052488407 -380.19731 0 418800 -380.19731 -380.19731 2.1696836e-05 1.72156e-05 -5.8116708e-06 5.3686577e-05 -380.19731 0 418900 -380.19731 -380.19731 -4.4102403e-07 6.1605958e-07 3.2517274e-07 -2.2643044e-06 -380.19731 0 418979 -380.19731 -380.19731 5.9116105e-08 1.0776391e-07 -1.5558386e-08 8.5142788e-08 -380.19731 0 Loop time of 0.671639 on 1 procs for 669 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 = -380.196895311 -380.197312513 -380.197312513 Force two-norm initial, final = 0.437911 1.24216e-10 Force max component initial, final = 0.374693 9.41063e-11 Final line search alpha, max atom move = 1 9.41063e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56169 | 0.56169 | 0.56169 | 0.0 | 83.63 Neigh | 0.031917 | 0.031917 | 0.031917 | 0.0 | 4.75 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 2.95 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.09 Other | | 0.05744 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 418979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418979 -380.28229 -380.28229 47.062892 354.61201 -63.535996 -149.88733 -380.28229 0 419000 -380.28243 -380.28243 16.888855 27.149101 -2.0769325 25.594396 -380.28243 0 419100 -380.28245 -380.28245 -0.49058632 -0.86070291 0.37584498 -0.98690105 -380.28245 0 419200 -380.28245 -380.28245 0.4838708 0.57495404 0.11824015 0.75841821 -380.28245 0 419300 -380.28245 -380.28245 -0.077273907 -0.21448995 0.096501643 -0.11383342 -380.28245 0 419400 -380.28245 -380.28245 -5.4785014e-05 -2.0836213e-05 -4.2500882e-05 -0.00010101795 -380.28245 0 419424 -380.28245 -380.28245 -1.8335777e-05 -0.0007193226 -0.00019640693 0.0008607222 -380.28245 0 Loop time of 0.443165 on 1 procs for 445 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 = -380.282290523 -380.282448529 -380.282448529 Force two-norm initial, final = 0.342609 1.00227e-06 Force max component initial, final = 0.309765 7.51966e-07 Final line search alpha, max atom move = 1 7.51966e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3784 | 0.3784 | 0.3784 | 0.0 | 85.39 Neigh | 0.012051 | 0.012051 | 0.012051 | 0.0 | 2.72 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 2.89 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.09 Other | | 0.03941 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419424 -380.34861 -380.34861 33.090694 271.47285 -17.982157 -154.21861 -380.34861 0 419500 -380.34873 -380.34873 -1.8060534 -11.054017 1.3854586 4.2503986 -380.34873 0 419600 -380.34873 -380.34873 -0.6931366 -0.86351299 -1.7247186 0.5088218 -380.34873 0 419700 -380.34873 -380.34873 -0.21375958 0.45773782 0.30467144 -1.403688 -380.34873 0 419800 -380.34873 -380.34873 -0.16356159 -0.15024183 -0.14200648 -0.19843647 -380.34873 0 419900 -380.34873 -380.34873 0.013165822 0.014623951 0.0071896455 0.017683869 -380.34873 0 420000 -380.34873 -380.34873 -0.00096855865 0.0032184843 0.0028932378 -0.009017398 -380.34873 0 420100 -380.34873 -380.34873 -0.00064454538 -0.002219643 0.0011840634 -0.00089805654 -380.34873 0 420200 -380.34873 -380.34873 -1.0776488e-06 2.3189852e-05 3.0535144e-05 -5.6957943e-05 -380.34873 0 420295 -380.34873 -380.34873 -1.5687742e-09 1.667673e-09 -4.8308744e-09 -1.5431212e-09 -380.34873 0 Loop time of 0.78612 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 = -380.348614095 -380.348725939 -380.348725939 Force two-norm initial, final = 0.274223 9.38543e-12 Force max component initial, final = 0.237144 4.2203e-12 Final line search alpha, max atom move = 1 4.2203e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.687 | 0.687 | 0.687 | 0.0 | 87.39 Neigh | 0.0056696 | 0.0056696 | 0.0056696 | 0.0 | 0.72 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 2.84 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.0702 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 420295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420295 -380.39644 -380.39644 4.9002615 158.19132 36.057611 -179.54815 -380.39644 0 420300 -380.39651 -380.39651 24.6579 4.2748357 4.4355018 65.263362 -380.39651 0 420400 -380.39656 -380.39656 -0.41238846 -2.4964045 1.7266631 -0.4674239 -380.39656 0 420500 -380.39656 -380.39656 -0.83078369 -0.067838996 -0.94740208 -1.47711 -380.39656 0 420600 -380.39656 -380.39656 0.15696031 -0.14120122 0.45274018 0.15934197 -380.39656 0 420700 -380.39656 -380.39656 -0.1498913 -0.075621453 -0.20529655 -0.16875589 -380.39656 0 420800 -380.39656 -380.39656 -0.0015288099 0.014414932 -0.01075293 -0.0082484312 -380.39656 0 420900 -380.39656 -380.39656 0.00033321502 0.00037725695 0.0003846805 0.00023770763 -380.39656 0 420922 -380.39656 -380.39656 -3.4072272e-05 6.6278149e-06 1.0750378e-05 -0.00011959501 -380.39656 0 Loop time of 0.570279 on 1 procs for 627 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 = -380.396440286 -380.396556652 -380.396556652 Force two-norm initial, final = 0.212738 3.8593e-07 Force max component initial, final = 0.156845 1.04484e-07 Final line search alpha, max atom move = 1 1.04484e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49306 | 0.49306 | 0.49306 | 0.0 | 86.46 Neigh | 0.0098917 | 0.0098917 | 0.0098917 | 0.0 | 1.73 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 2.85 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.10 Other | | 0.05036 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420922 -380.426 -380.426 -11.644464 33.006369 93.444669 -161.38443 -380.426 0 421000 -380.4261 -380.4261 5.3268007 7.0199294 -0.0088942658 8.969367 -380.4261 0 421100 -380.4261 -380.4261 -1.7967119 -2.2912439 -1.9298917 -1.1690001 -380.4261 0 421200 -380.4261 -380.4261 -0.12599086 -0.11832707 -0.052510207 -0.20713531 -380.4261 0 421300 -380.4261 -380.4261 3.8012717e-05 0.0020487654 -0.0033836707 0.0014489435 -380.4261 0 421400 -380.4261 -380.4261 1.153676e-07 3.2097233e-07 -2.760729e-07 3.0120338e-07 -380.4261 0 421446 -380.4261 -380.4261 2.0561468e-08 -1.2205839e-08 4.1043437e-08 3.2846805e-08 -380.4261 0 Loop time of 0.474213 on 1 procs for 524 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 = -380.426002053 -380.426098957 -380.426098957 Force two-norm initial, final = 0.166988 5.66386e-11 Force max component initial, final = 0.140975 3.58499e-11 Final line search alpha, max atom move = 1 3.58499e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40943 | 0.40943 | 0.40943 | 0.0 | 86.34 Neigh | 0.0071285 | 0.0071285 | 0.0071285 | 0.0 | 1.50 Comm | 0.01387 | 0.01387 | 0.01387 | 0.0 | 2.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.11 Other | | 0.04319 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421446 -380.4367 -380.4367 -10.19963 -82.168306 152.58383 -101.01441 -380.4367 0 421500 -380.43675 -380.43675 1.7261146 1.3339323 5.2411171 -1.3967057 -380.43675 0 421600 -380.43675 -380.43675 -2.4193959 -4.23047 -1.9906613 -1.0370563 -380.43675 0 421700 -380.43675 -380.43675 0.1763323 1.5080498 -1.4764477 0.49739477 -380.43675 0 421800 -380.43675 -380.43675 -0.47922771 -0.31272006 -0.44345702 -0.68150606 -380.43675 0 421900 -380.43675 -380.43675 0.014158107 0.010739462 0.016504364 0.015230496 -380.43675 0 422000 -380.43675 -380.43675 0.00064411714 0.00061435481 0.00083842069 0.00047957593 -380.43675 0 422100 -380.43675 -380.43675 1.9291438e-05 1.6859557e-05 2.2612478e-05 1.8402279e-05 -380.43675 0 422200 -380.43675 -380.43675 -4.2789374e-09 -2.080397e-08 -1.1606179e-09 9.1277762e-09 -380.43675 0 422300 -380.43675 -380.43675 1.2880198e-08 1.9464419e-08 1.2772811e-08 6.4033625e-09 -380.43675 0 422339 -380.43675 -380.43675 1.5281707e-08 2.2186095e-08 1.5602601e-08 8.0564262e-09 -380.43675 0 Loop time of 0.803311 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.436697965 -380.436752417 -380.436752417 Force two-norm initial, final = 0.176058 2.52428e-11 Force max component initial, final = 0.133284 1.93806e-11 Final line search alpha, max atom move = 1 1.93806e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69822 | 0.69822 | 0.69822 | 0.0 | 86.92 Neigh | 0.0066609 | 0.0066609 | 0.0066609 | 0.0 | 0.83 Comm | 0.02351 | 0.02351 | 0.02351 | 0.0 | 2.93 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.07388 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422339 -380.42743 -380.42743 1.2142399 -184.30288 205.09516 -17.149559 -380.42743 0 422400 -380.42746 -380.42746 0.91334135 0.6555638 0.57094859 1.5135116 -380.42746 0 422500 -380.42747 -380.42747 0.45623023 0.61081278 0.15056305 0.60731486 -380.42747 0 422600 -380.42747 -380.42747 0.01321013 0.0230446 0.23432952 -0.21774374 -380.42747 0 422700 -380.42747 -380.42747 -0.0087106813 -0.2804583 0.027166464 0.22715979 -380.42747 0 422800 -380.42747 -380.42747 0.00087769119 -0.001345027 0.0042042167 -0.00022611612 -380.42747 0 422900 -380.42747 -380.42747 3.8584028e-07 4.4885363e-06 6.2241899e-06 -9.5552054e-06 -380.42747 0 423000 -380.42747 -380.42747 -4.7731772e-08 -7.8193308e-08 -2.2168112e-07 1.5667912e-07 -380.42747 0 423050 -380.42747 -380.42747 2.0604175e-08 8.0301003e-09 3.7391513e-08 1.6390911e-08 -380.42747 0 Loop time of 0.653612 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.427429533 -380.427465856 -380.427465856 Force two-norm initial, final = 0.241526 3.87597e-11 Force max component initial, final = 0.179149 3.2656e-11 Final line search alpha, max atom move = 1 3.2656e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56827 | 0.56827 | 0.56827 | 0.0 | 86.94 Neigh | 0.0048099 | 0.0048099 | 0.0048099 | 0.0 | 0.74 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 2.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.10 Other | | 0.06068 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423050 -380.39679 -380.39679 20.713977 -249.91825 235.03799 77.022194 -380.39679 0 423100 -380.39684 -380.39684 -5.5253349 -7.615014 -3.4598629 -5.5011278 -380.39684 0 423200 -380.39685 -380.39685 -0.9773536 -0.78733665 -0.32834048 -1.8163837 -380.39685 0 423300 -380.39685 -380.39685 0.096408046 -0.14841494 0.33890459 0.098734489 -380.39685 0 423400 -380.39685 -380.39685 -0.29661661 -0.5087245 -0.69324662 0.3121213 -380.39685 0 423500 -380.39685 -380.39685 -0.0081641378 -0.0093985329 -0.012939412 -0.0021544686 -380.39685 0 423600 -380.39685 -380.39685 -0.0019930758 -0.0012687645 -0.0020617527 -0.0026487102 -380.39685 0 423700 -380.39685 -380.39685 -2.6098459e-06 -2.9734097e-06 -1.9683594e-06 -2.8877686e-06 -380.39685 0 423749 -380.39685 -380.39685 -7.5267776e-08 2.1313084e-07 2.2353016e-08 -4.6128718e-07 -380.39685 0 Loop time of 0.69101 on 1 procs for 699 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 = -380.396788648 -380.396845384 -380.396845384 Force two-norm initial, final = 0.307267 4.47257e-10 Force max component initial, final = 0.218301 4.0292e-10 Final line search alpha, max atom move = 1 4.0292e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60479 | 0.60479 | 0.60479 | 0.0 | 87.52 Neigh | 0.0040004 | 0.0040004 | 0.0040004 | 0.0 | 0.58 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.06207 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423749 -380.34406 -380.34406 30.473733 -304.91757 224.7878 171.55097 -380.34406 0 423800 -380.34417 -380.34417 0.30112063 -4.2477193 11.29492 -6.1438388 -380.34417 0 423900 -380.34418 -380.34418 -0.0006662643 0.43602696 1.2603688 -1.6983945 -380.34418 0 424000 -380.34418 -380.34418 0.036238567 -0.40659059 0.84409131 -0.32878502 -380.34418 0 424100 -380.34418 -380.34418 0.14522261 0.12516117 0.36028032 -0.049773646 -380.34418 0 424200 -380.34418 -380.34418 0.0015169873 0.0017505547 0.0023352175 0.00046518975 -380.34418 0 424219 -380.34418 -380.34418 -0.00070384171 -0.0012903197 0.00049394107 -0.0013151465 -380.34418 0 Loop time of 0.417972 on 1 procs for 470 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 = -380.344061532 -380.344179341 -380.344179341 Force two-norm initial, final = 0.363809 2.62923e-06 Force max component initial, final = 0.266346 1.14871e-06 Final line search alpha, max atom move = 1 1.14871e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35871 | 0.35871 | 0.35871 | 0.0 | 85.82 Neigh | 0.0079844 | 0.0079844 | 0.0079844 | 0.0 | 1.91 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 2.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.03833 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424219 -380.27992 -380.27992 61.781675 48.126485 -260.41525 397.63379 -380.27992 0 424300 -380.28048 -380.28048 2.3828068 5.1711703 4.2105165 -2.2332664 -380.28048 0 424400 -380.28048 -380.28048 -0.27183135 -0.24234792 0.46123302 -1.0343791 -380.28048 0 424500 -380.28048 -380.28048 -0.34284059 -0.67581845 -0.1247223 -0.22798103 -380.28048 0 424600 -380.28048 -380.28048 0.085901036 0.093023705 0.080736012 0.083943392 -380.28048 0 424679 -380.28048 -380.28048 -0.014593167 -0.027183412 -0.035852997 0.019256908 -380.28048 0 Loop time of 0.421993 on 1 procs for 460 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 = -380.279924666 -380.28047903 -380.28047903 Force two-norm initial, final = 0.423555 4.75653e-05 Force max component initial, final = 0.347342 3.13256e-05 Final line search alpha, max atom move = 1 3.13256e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35118 | 0.35118 | 0.35118 | 0.0 | 83.22 Neigh | 0.020368 | 0.020368 | 0.020368 | 0.0 | 4.83 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 3.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03694 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424679 -380.19803 -380.19803 31.724777 -374.43863 148.58067 321.03229 -380.19803 0 424700 -380.19841 -380.19841 -5.2298237 -9.5007245 6.4736552 -12.662402 -380.19841 0 424800 -380.19845 -380.19845 0.17206544 -0.51079672 0.80304246 0.22395058 -380.19845 0 424900 -380.19845 -380.19845 0.010230179 -0.021519846 0.041453213 0.01075717 -380.19845 0 425000 -380.19845 -380.19845 0.025794976 0.043253177 0.032166012 0.0019657386 -380.19845 0 425100 -380.19845 -380.19845 -4.6768437e-06 -4.3748124e-06 -4.787629e-06 -4.8680897e-06 -380.19845 0 425200 -380.19845 -380.19845 -6.423483e-10 -1.2138402e-07 -4.5632801e-08 1.6508977e-07 -380.19845 0 425254 -380.19845 -380.19845 4.2939642e-09 -5.912268e-09 1.0544543e-08 8.2496174e-09 -380.19845 0 Loop time of 0.537087 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.198028303 -380.198449021 -380.198449021 Force two-norm initial, final = 0.453977 1.3574e-11 Force max component initial, final = 0.327096 9.21025e-12 Final line search alpha, max atom move = 1 9.21025e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45696 | 0.45696 | 0.45696 | 0.0 | 85.08 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 3.02 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 2.95 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.04735 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425254 -380.10212 -380.10212 -11.451095 -480.1218 51.266396 394.50212 -380.10212 0 425300 -380.10284 -380.10284 -28.770831 -22.216021 -34.514734 -29.58174 -380.10284 0 425400 -380.10287 -380.10287 -3.3564594 -3.7455945 -2.2265752 -4.0972086 -380.10287 0 425500 -380.10287 -380.10287 1.2736933 0.22407395 1.3573817 2.2396242 -380.10287 0 425600 -380.10287 -380.10287 -0.0031429098 0.65166565 -0.14099723 -0.52009715 -380.10287 0 425700 -380.10287 -380.10287 -0.00059009869 -0.054439522 0.049855031 0.002814195 -380.10287 0 425800 -380.10287 -380.10287 0.0052701346 0.0052600135 0.0028223349 0.0077280555 -380.10287 0 425900 -380.10287 -380.10287 0.0014637167 0.001329374 0.0015727697 0.0014890062 -380.10287 0 426000 -380.10287 -380.10287 3.5746272e-06 -2.6320845e-06 9.7652023e-06 3.5907639e-06 -380.10287 0 426100 -380.10287 -380.10287 2.7965211e-08 -1.1270866e-07 4.5992704e-08 1.5061158e-07 -380.10287 0 426182 -380.10287 -380.10287 -3.899711e-09 -5.1649093e-09 -2.6729893e-09 -3.8612345e-09 -380.10287 0 Loop time of 0.848706 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.102119586 -380.102870609 -380.102870609 Force two-norm initial, final = 0.551542 6.58139e-12 Force max component initial, final = 0.419428 4.51346e-12 Final line search alpha, max atom move = 1 4.51346e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72931 | 0.72931 | 0.72931 | 0.0 | 85.93 Neigh | 0.017277 | 0.017277 | 0.017277 | 0.0 | 2.04 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 2.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.07626 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 426182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426182 -380.00118 -380.00118 -0.6833077 -422.7066 -9.3232471 429.97992 -380.00118 0 426200 -380.00209 -380.00209 -54.016875 -37.078142 -104.97693 -19.995557 -380.00209 0 426300 -380.00221 -380.00221 3.3301149 0.56674741 -8.3461271 17.769724 -380.00221 0 426400 -380.00221 -380.00221 -0.83451654 -0.54881145 -1.2931656 -0.66157258 -380.00221 0 426500 -380.00221 -380.00221 0.022809975 0.015046874 0.014842405 0.038540645 -380.00221 0 426600 -380.00221 -380.00221 -0.0085313751 -0.010017233 -0.0081193312 -0.0074575612 -380.00221 0 426665 -380.00221 -380.00221 -1.3219996e-07 -1.3120408e-06 -3.1496396e-06 4.0650806e-06 -380.00221 0 Loop time of 0.49106 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.001182255 -380.002208286 -380.002208286 Force two-norm initial, final = 0.537579 8.90022e-09 Force max component initial, final = 0.375626 3.55048e-09 Final line search alpha, max atom move = 1 3.55048e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39403 | 0.39403 | 0.39403 | 0.0 | 80.24 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 8.14 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 3.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.04101 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 426665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426665 -379.9055 -379.9055 56.544587 -255.91498 -11.858542 437.40728 -379.9055 0 426700 -379.90661 -379.90661 -25.663449 -39.370255 -5.3904496 -32.229642 -379.90661 0 426800 -379.90668 -379.90668 5.5585195 0.70095009 9.10172 6.8728884 -379.90668 0 426900 -379.90668 -379.90668 -0.23002381 -1.3088345 1.3117517 -0.69298865 -379.90668 0 427000 -379.90668 -379.90668 0.093037321 0.15694429 -0.014822383 0.13699005 -379.90668 0 427064 -379.90668 -379.90668 -2.1601304e-05 -0.00063414573 -0.0005508441 0.0011201859 -379.90668 0 Loop time of 0.397241 on 1 procs for 399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.905504288 -379.906678811 -379.906678811 Force two-norm initial, final = 0.458097 2.18208e-06 Force max component initial, final = 0.382123 9.78473e-07 Final line search alpha, max atom move = 1 9.78473e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31699 | 0.31699 | 0.31699 | 0.0 | 79.80 Neigh | 0.034499 | 0.034499 | 0.034499 | 0.0 | 8.68 Comm | 0.012641 | 0.012641 | 0.012641 | 0.0 | 3.18 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.09 Other | | 0.03267 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 427064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427064 -379.82382 -379.82382 75.395943 -174.13429 6.2761068 394.04602 -379.82382 0 427100 -379.82478 -379.82478 -57.049552 -36.800506 -71.411352 -62.936798 -379.82478 0 427200 -379.82481 -379.82481 -0.98411695 -1.0415425 -0.81674368 -1.0940646 -379.82481 0 427300 -379.82481 -379.82481 -1.5628202 -2.1038724 -1.0199096 -1.5646787 -379.82481 0 427400 -379.82481 -379.82481 -0.68794968 -0.9209048 -0.66187545 -0.48106878 -379.82481 0 427500 -379.82481 -379.82481 -0.028552538 -0.074238886 0.11382725 -0.12524598 -379.82481 0 427600 -379.82481 -379.82481 0.098025327 0.083005102 0.040599994 0.17047088 -379.82481 0 427645 -379.82481 -379.82481 -0.00091654279 -0.032739408 0.0017645389 0.02822524 -379.82481 0 Loop time of 0.57795 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.823815112 -379.824808447 -379.824808447 Force two-norm initial, final = 0.39129 3.94307e-05 Force max component initial, final = 0.344269 2.86088e-05 Final line search alpha, max atom move = 1 2.86088e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49535 | 0.49535 | 0.49535 | 0.0 | 85.71 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 2.30 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.91 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.05185 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427645 -379.75966 -379.75966 6.9756212 -284.41467 19.257039 286.08449 -379.75966 0 427700 -379.76017 -379.76017 -12.664599 -28.804298 -2.0883562 -7.1011419 -379.76017 0 427800 -379.76017 -379.76017 -0.80048342 -0.14996708 -0.71039676 -1.5410864 -379.76017 0 427900 -379.76017 -379.76017 0.1800534 0.16128829 0.14731466 0.23155724 -379.76017 0 427953 -379.76017 -379.76017 0.00054038187 0.00075899198 -0.00064227693 0.0015044306 -379.76017 0 Loop time of 0.31427 on 1 procs for 308 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 = -379.759660172 -379.760172837 -379.760172837 Force two-norm initial, final = 0.36038 2.13756e-06 Force max component initial, final = 0.249969 1.31435e-06 Final line search alpha, max atom move = 1 1.31435e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26281 | 0.26281 | 0.26281 | 0.0 | 83.63 Neigh | 0.014914 | 0.014914 | 0.014914 | 0.0 | 4.75 Comm | 0.0092373 | 0.0092373 | 0.0092373 | 0.0 | 2.94 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.10 Other | | 0.02694 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 427953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427953 -379.71385 -379.71385 -22.546175 -290.32285 22.913517 199.7708 -379.71385 0 428000 -379.71405 -379.71405 -14.009129 -15.953098 -6.4609075 -19.613381 -379.71405 0 428100 -379.71406 -379.71406 0.43304512 1.2057687 0.37473641 -0.28136977 -379.71406 0 428200 -379.71406 -379.71406 -0.093231393 0.32718639 -0.038489993 -0.56839058 -379.71406 0 428300 -379.71406 -379.71406 -0.072119154 0.21913275 -0.23899739 -0.19649283 -379.71406 0 428400 -379.71406 -379.71406 -0.00092716242 -0.0010426681 -0.00088087716 -0.00085794197 -379.71406 0 428459 -379.71406 -379.71406 3.7014267e-05 4.0435765e-05 3.2879083e-05 3.7727955e-05 -379.71406 0 Loop time of 0.49695 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.713847109 -379.714062336 -379.714062336 Force two-norm initial, final = 0.311453 7.14175e-08 Force max component initial, final = 0.253682 3.53386e-08 Final line search alpha, max atom move = 1 3.53386e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4252 | 0.4252 | 0.4252 | 0.0 | 85.56 Neigh | 0.014694 | 0.014694 | 0.014694 | 0.0 | 2.96 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 2.87 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.10 Other | | 0.0422 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 428459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428459 -379.68939 -379.68939 9.6628516 -135.19967 16.021489 148.16673 -379.68939 0 428500 -379.68946 -379.68946 1.1798257 -1.4803935 -0.97573801 5.9956087 -379.68946 0 428600 -379.68947 -379.68947 -0.38740876 -0.59502929 -1.5267228 0.95952578 -379.68947 0 428700 -379.68947 -379.68947 -0.40013165 -0.51806397 -0.34184275 -0.34048821 -379.68947 0 428800 -379.68947 -379.68947 0.0032136574 0.0043702913 0.062371577 -0.057100896 -379.68947 0 428900 -379.68947 -379.68947 -2.2988569e-05 0.00023704164 0.00017314798 -0.00047915534 -379.68947 0 429000 -379.68947 -379.68947 -6.5656083e-09 1.8216708e-08 -1.0540552e-08 -2.7372981e-08 -379.68947 0 429035 -379.68947 -379.68947 4.2429349e-08 1.6711396e-07 -1.8190348e-07 1.4207757e-07 -379.68947 0 Loop time of 0.580341 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.689392374 -379.689468912 -379.689468912 Force two-norm initial, final = 0.177097 2.5047e-10 Force max component initial, final = 0.129469 1.58949e-10 Final line search alpha, max atom move = 1 1.58949e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49707 | 0.49707 | 0.49707 | 0.0 | 85.65 Neigh | 0.016886 | 0.016886 | 0.016886 | 0.0 | 2.91 Comm | 0.016371 | 0.016371 | 0.016371 | 0.0 | 2.82 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.09 Other | | 0.04934 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 429035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429035 -379.6888 -379.6888 51.632478 58.35852 2.5906275 93.948286 -379.6888 0 429100 -379.68881 -379.68881 1.4475997 2.018828 -0.69400465 3.0179758 -379.68881 0 429200 -379.68881 -379.68881 -1.4538766 -0.74217219 -1.6657864 -1.9536713 -379.68881 0 429300 -379.68881 -379.68881 -0.16230116 0.061269537 -1.1246471 0.57647408 -379.68881 0 429400 -379.68881 -379.68881 0.002327262 -0.04742329 -0.034878583 0.089283659 -379.68881 0 429500 -379.68881 -379.68881 0.00014263331 3.2472258e-05 -8.7861341e-05 0.00048328901 -379.68881 0 429586 -379.68881 -379.68881 -7.2379238e-07 3.31217e-07 2.9869873e-06 -5.4895814e-06 -379.68881 0 Loop time of 0.514335 on 1 procs for 551 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 = -379.688795718 -379.688814761 -379.688814761 Force two-norm initial, final = 0.0973784 6.43343e-09 Force max component initial, final = 0.0820944 4.79694e-09 Final line search alpha, max atom move = 1 4.79694e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45036 | 0.45036 | 0.45036 | 0.0 | 87.56 Neigh | 0.0045409 | 0.0045409 | 0.0045409 | 0.0 | 0.88 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 2.77 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.04454 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429586 -379.71239 -379.71239 72.921355 212.42244 -2.6835853 9.0252054 -379.71239 0 429600 -379.71245 -379.71245 -2.6564485 0.82841494 -6.4881717 -2.3095887 -379.71245 0 429700 -379.71245 -379.71245 -1.5372518 -2.3381479 -0.77906974 -1.4945378 -379.71245 0 429800 -379.71245 -379.71245 0.12829975 0.11350874 0.78770836 -0.51631784 -379.71245 0 429900 -379.71245 -379.71245 0.1956108 0.4685604 -0.065704084 0.1839761 -379.71245 0 430000 -379.71245 -379.71245 -0.29930531 -0.32226123 -0.19820457 -0.37745014 -379.71245 0 430047 -379.71245 -379.71245 0.0046420363 0.0051156333 0.010302117 -0.0014916415 -379.71245 0 Loop time of 0.456515 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 = -379.712385247 -379.712451357 -379.712451357 Force two-norm initial, final = 0.188173 1.03848e-05 Force max component initial, final = 0.185627 9.00327e-06 Final line search alpha, max atom move = 1 9.00327e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39767 | 0.39767 | 0.39767 | 0.0 | 87.11 Neigh | 0.0061142 | 0.0061142 | 0.0061142 | 0.0 | 1.34 Comm | 0.012624 | 0.012624 | 0.012624 | 0.0 | 2.77 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.03956 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 430047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430047 -379.75927 -379.75927 25.054328 212.34837 1.4384691 -138.62386 -379.75927 0 430100 -379.75965 -379.75965 3.7170771 2.1074885 2.7271959 6.3165469 -379.75965 0 430200 -379.75966 -379.75966 0.13273286 -1.5299046 0.20261317 1.72549 -379.75966 0 430300 -379.75966 -379.75966 -0.84708857 -0.77594728 -1.1115694 -0.65374897 -379.75966 0 430400 -379.75966 -379.75966 -0.0088485906 -4.2581127 1.5739056 2.6576613 -379.75966 0 430500 -379.75966 -379.75966 -0.064217624 -0.17804114 0.0051364723 -0.019748203 -379.75966 0 430600 -379.75966 -379.75966 0.00023907669 0.00025491183 -8.9514864e-05 0.00055183311 -379.75966 0 430700 -379.75966 -379.75966 4.813247e-05 8.7483878e-05 4.8644219e-05 8.2693136e-06 -379.75966 0 430800 -379.75966 -379.75966 -2.278103e-07 -6.0916961e-07 2.3571332e-07 -3.099746e-07 -379.75966 0 430860 -379.75966 -379.75966 -2.6863345e-09 -2.3095779e-09 -3.1675579e-09 -2.5818678e-09 -379.75966 0 Loop time of 0.804806 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.759272652 -379.759659848 -379.759659848 Force two-norm initial, final = 0.230384 5.66135e-12 Force max component initial, final = 0.185568 2.76797e-12 Final line search alpha, max atom move = 1 2.76797e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69095 | 0.69095 | 0.69095 | 0.0 | 85.85 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.76 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 2.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.0679 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430860 -379.82978 -379.82978 -68.652699 103.80768 10.284322 -320.0501 -379.82978 0 430900 -379.83083 -379.83083 -10.641267 -124.06403 49.282511 42.857714 -379.83083 0 431000 -379.83091 -379.83091 2.2020819 2.4105022 0.56151785 3.6342255 -379.83091 0 431100 -379.83091 -379.83091 0.050144252 0.1521511 0.095959261 -0.097677606 -379.83091 0 431200 -379.83091 -379.83091 -0.20074926 -0.21492786 -0.29081652 -0.096503403 -379.83091 0 431300 -379.83091 -379.83091 -0.010121243 -0.011848327 -0.010018265 -0.0084971374 -379.83091 0 431400 -379.83091 -379.83091 -0.00056750914 -0.00049429296 -0.00075748452 -0.00045074996 -379.83091 0 431500 -379.83091 -379.83091 -2.5914007e-08 7.7545809e-08 1.1859316e-07 -2.7388099e-07 -379.83091 0 431539 -379.83091 -379.83091 1.5301418e-07 1.6117347e-07 1.312095e-07 1.6665957e-07 -379.83091 0 Loop time of 0.693053 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.829780348 -379.830906836 -379.830906836 Force two-norm initial, final = 0.311104 2.66481e-10 Force max component initial, final = 0.27967 1.45643e-10 Final line search alpha, max atom move = 1 1.45643e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59334 | 0.59334 | 0.59334 | 0.0 | 85.61 Neigh | 0.020787 | 0.020787 | 0.020787 | 0.0 | 3.00 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 2.82 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.05859 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 41 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 : 431539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431539 -379.92203 -379.92203 -60.064025 203.52358 20.164062 -403.87972 -379.92203 0 431600 -379.92344 -379.92344 -12.702216 -8.1981555 -17.021699 -12.886793 -379.92344 0 431700 -379.92348 -379.92348 2.6130636 2.1899659 -1.0539224 6.7031473 -379.92348 0 431800 -379.92348 -379.92348 1.4516801 2.0868843 2.1742977 0.093858169 -379.92348 0 431900 -379.92349 -379.92349 -0.069960996 0.099566127 -0.41067406 0.10122495 -379.92349 0 432000 -379.92349 -379.92349 0.00014847429 0.0006014453 -0.0016957198 0.0015396974 -379.92349 0 432100 -379.92349 -379.92349 1.6099763e-05 2.8538822e-05 9.763287e-05 -7.7872402e-05 -379.92349 0 432171 -379.92349 -379.92349 1.7938938e-06 -8.1262289e-07 6.267149e-06 -7.2844793e-08 -379.92349 0 Loop time of 0.641431 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.922026896 -379.923485216 -379.923485216 Force two-norm initial, final = 0.412068 1.38986e-08 Force max component initial, final = 0.35286 5.47446e-09 Final line search alpha, max atom move = 1 5.47446e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54473 | 0.54473 | 0.54473 | 0.0 | 84.92 Neigh | 0.024423 | 0.024423 | 0.024423 | 0.0 | 3.81 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 2.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.05327 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 50 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 : 432171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432171 -380.02689 -380.02689 18.912299 422.10534 12.150205 -377.51865 -380.02689 0 432200 -380.02795 -380.02795 -32.366917 -47.523661 -21.856073 -27.721015 -380.02795 0 432300 -380.02803 -380.02803 1.0338099 1.023471 0.27607279 1.8018859 -380.02803 0 432400 -380.02803 -380.02803 0.19183155 -0.5584549 0.25031658 0.88363296 -380.02803 0 432500 -380.02803 -380.02803 -0.028611598 -0.30525476 -0.033383941 0.2528039 -380.02803 0 432600 -380.02803 -380.02803 0.15298809 0.085365232 0.2336563 0.13994274 -380.02803 0 432700 -380.02803 -380.02803 0.0041677825 0.0048652016 0.0023126464 0.0053254994 -380.02803 0 432800 -380.02803 -380.02803 3.2632793e-05 2.7542504e-05 3.5245166e-05 3.5110708e-05 -380.02803 0 432900 -380.02803 -380.02803 1.5288041e-05 1.7781001e-05 7.6562918e-06 2.042683e-05 -380.02803 0 433000 -380.02803 -380.02803 -4.761738e-09 -1.7048321e-08 -2.5683907e-09 5.3314978e-09 -380.02803 0 433034 -380.02803 -380.02803 -1.7910623e-09 1.2913104e-09 2.5029354e-09 -9.1674328e-09 -380.02803 0 Loop time of 0.855778 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.026887107 -380.028032801 -380.028032801 Force two-norm initial, final = 0.505707 9.74945e-12 Force max component initial, final = 0.368719 8.00967e-12 Final line search alpha, max atom move = 1 8.00967e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73544 | 0.73544 | 0.73544 | 0.0 | 85.94 Neigh | 0.024944 | 0.024944 | 0.024944 | 0.0 | 2.91 Comm | 0.023771 | 0.023771 | 0.023771 | 0.0 | 2.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07068 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 433034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433034 -380.13159 -380.13159 62.963967 529.39703 -46.100222 -294.40491 -380.13159 0 433100 -380.13223 -380.13223 -7.3054674 -7.58906 -18.521788 4.1944457 -380.13223 0 433200 -380.13226 -380.13226 -1.1234717 3.0299018 0.24192885 -6.6422456 -380.13226 0 433300 -380.13226 -380.13226 1.0436744 -0.060427789 1.375958 1.8154929 -380.13226 0 433400 -380.13226 -380.13226 0.010494396 0.0099971583 0.010673991 0.010812038 -380.13226 0 433500 -380.13226 -380.13226 -3.9396484e-05 -7.5800103e-05 -6.8435723e-05 2.6046376e-05 -380.13226 0 433598 -380.13226 -380.13226 1.7840467e-09 -3.86163e-10 8.080199e-10 4.9302832e-09 -380.13226 0 Loop time of 0.594713 on 1 procs for 564 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 = -380.131587518 -380.132261884 -380.132261884 Force two-norm initial, final = 0.536695 1.01696e-11 Force max component initial, final = 0.462407 4.30735e-12 Final line search alpha, max atom move = 1 4.30735e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49312 | 0.49312 | 0.49312 | 0.0 | 82.92 Neigh | 0.037798 | 0.037798 | 0.037798 | 0.0 | 6.36 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 2.86 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.04617 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 80 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 : 433598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433598 -380.22521 -380.22521 50.197049 460.00392 -129.79943 -179.61335 -380.22521 0 433600 -380.2253 -380.2253 9.6764016 -20.770687 -9.477494 59.277386 -380.2253 0 433700 -380.2255 -380.2255 6.0213304 4.5560933 0.2653139 13.242584 -380.2255 0 433800 -380.2255 -380.2255 0.47586552 0.7235163 0.76573584 -0.061655578 -380.2255 0 433900 -380.2255 -380.2255 0.58700068 0.51314734 0.48117585 0.76667886 -380.2255 0 434000 -380.2255 -380.2255 -0.0086844728 0.0029957561 -0.010447159 -0.018602016 -380.2255 0 434100 -380.2255 -380.2255 -0.0030625072 0.0037933686 -0.0072843723 -0.0056965178 -380.2255 0 434200 -380.2255 -380.2255 -2.3885175e-05 -2.1291678e-05 -1.9176772e-05 -3.1187075e-05 -380.2255 0 434300 -380.2255 -380.2255 -2.0158204e-07 -2.8008723e-07 -2.2881867e-07 -9.5840206e-08 -380.2255 0 434386 -380.2255 -380.2255 -1.4244366e-09 4.9009989e-09 -8.4757071e-10 -8.3267379e-09 -380.2255 0 Loop time of 0.875039 on 1 procs for 788 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 = -380.225213829 -380.225499082 -380.225499082 Force two-norm initial, final = 0.448726 1.26383e-11 Force max component initial, final = 0.401795 7.27414e-12 Final line search alpha, max atom move = 1 7.27414e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76712 | 0.76712 | 0.76712 | 0.0 | 87.67 Neigh | 0.018272 | 0.018272 | 0.018272 | 0.0 | 2.09 Comm | 0.022029 | 0.022029 | 0.022029 | 0.0 | 2.52 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.06669 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 434386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434386 -380.30074 -380.30074 53.138877 388.17727 -156.33261 -72.428035 -380.30074 0 434400 -380.30083 -380.30083 2.3870844 2.1780645 -0.30306904 5.2862578 -380.30083 0 434500 -380.30083 -380.30083 -0.79276872 -0.75229391 1.4132254 -3.0392376 -380.30083 0 434600 -380.30083 -380.30083 0.43723233 -0.60267356 0.5544013 1.3599693 -380.30083 0 434700 -380.30083 -380.30083 0.18224636 0.32343895 -0.58625987 0.80955999 -380.30083 0 434800 -380.30083 -380.30083 -0.0043255572 0.057904644 -0.05555341 -0.015327905 -380.30083 0 434900 -380.30083 -380.30083 -0.0005529526 -4.4554204e-05 -0.00031473561 -0.001299568 -380.30083 0 435000 -380.30083 -380.30083 1.2277954e-06 -1.4503442e-05 7.6660415e-06 1.0520786e-05 -380.30083 0 435044 -380.30083 -380.30083 -4.8813922e-09 5.845375e-08 2.4032788e-07 -3.1342581e-07 -380.30083 0 Loop time of 0.729171 on 1 procs for 658 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 = -380.300740136 -380.300833773 -380.300833773 Force two-norm initial, final = 0.371493 3.80942e-10 Force max component initial, final = 0.339062 2.73795e-10 Final line search alpha, max atom move = 1 2.73795e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63192 | 0.63192 | 0.63192 | 0.0 | 86.66 Neigh | 0.0034366 | 0.0034366 | 0.0034366 | 0.0 | 0.47 Comm | 0.027072 | 0.027072 | 0.027072 | 0.0 | 3.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.09 Other | | 0.06592 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 435044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435044 -380.35557 -380.35557 49.921244 324.22349 -134.69656 -39.763196 -380.35557 0 435100 -380.35561 -380.35561 0.31511945 0.099647499 3.7412473 -2.8955364 -380.35561 0 435200 -380.35561 -380.35561 -0.066210401 -0.25184656 1.1913545 -1.1381391 -380.35561 0 435300 -380.35561 -380.35561 -0.5536428 -0.16368738 -0.71581223 -0.78142879 -380.35561 0 435400 -380.35561 -380.35561 0.032161613 -0.31249935 0.36711282 0.041871369 -380.35561 0 435500 -380.35561 -380.35561 -1.2580403e-05 -6.655921e-05 0.00021355611 -0.00018473811 -380.35561 0 435600 -380.35561 -380.35561 -7.3019027e-06 -0.00027086729 0.00024698969 1.9718839e-06 -380.35561 0 435700 -380.35561 -380.35561 8.5315147e-09 8.3275181e-07 -4.9954217e-07 -3.076151e-07 -380.35561 0 435800 -380.35561 -380.35561 1.1725309e-08 1.1919331e-08 1.9237374e-08 4.0192226e-09 -380.35561 0 435870 -380.35561 -380.35561 -4.4826641e-09 -8.1770535e-09 -6.9951498e-09 1.724211e-09 -380.35561 0 Loop time of 0.873319 on 1 procs for 826 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 = -380.355566101 -380.355612374 -380.355612374 Force two-norm initial, final = 0.308684 1.02272e-11 Force max component initial, final = 0.283208 7.14125e-12 Final line search alpha, max atom move = 1 7.14125e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77931 | 0.77931 | 0.77931 | 0.0 | 89.24 Neigh | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 0.49 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 2.43 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.06766 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435870 -380.39031 -380.39031 29.251901 233.08978 -90.898052 -54.436024 -380.39031 0 435900 -380.39034 -380.39034 1.5348811 -7.1080507 1.806448 9.906246 -380.39034 0 436000 -380.39034 -380.39034 -0.023292061 0.061010974 0.0014582315 -0.13234539 -380.39034 0 436100 -380.39034 -380.39034 0.022607481 0.024074083 0.038256493 0.0054918675 -380.39034 0 436195 -380.39034 -380.39034 -0.013933374 -0.013127613 -0.0018737713 -0.026798739 -380.39034 0 Loop time of 0.347699 on 1 procs for 325 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 = -380.390311306 -380.390339994 -380.390339994 Force two-norm initial, final = 0.223717 2.63851e-05 Force max component initial, final = 0.203609 2.34108e-05 Final line search alpha, max atom move = 1 2.34108e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31065 | 0.31065 | 0.31065 | 0.0 | 89.35 Neigh | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 0.70 Comm | 0.0084329 | 0.0084329 | 0.0084329 | 0.0 | 2.43 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.08 Other | | 0.02581 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436195 -380.40621 -380.40621 6.9909212 113.67522 -36.584457 -56.118 -380.40621 0 436200 -380.40621 -380.40621 -17.157932 12.141006 -29.108313 -34.506489 -380.40621 0 436300 -380.40622 -380.40622 1.8106894 1.7235089 2.6763304 1.0322288 -380.40622 0 436400 -380.40622 -380.40622 -0.10016228 -0.22178998 -0.58106879 0.50237194 -380.40622 0 436500 -380.40622 -380.40622 0.28152336 0.58405843 0.27259672 -0.012085063 -380.40622 0 436600 -380.40622 -380.40622 -0.075028892 -0.044261835 -0.087910012 -0.092914829 -380.40622 0 436700 -380.40622 -380.40622 -0.00013522525 8.865038e-05 -0.00040736183 -8.6964286e-05 -380.40622 0 436800 -380.40622 -380.40622 -1.2801761e-07 -1.9097045e-07 6.9923116e-09 -2.000747e-07 -380.40622 0 436900 -380.40622 -380.40622 2.0600685e-08 2.3397621e-08 1.6236582e-08 2.2167852e-08 -380.40622 0 436964 -380.40622 -380.40622 2.2004713e-09 1.1068877e-09 2.0906877e-09 3.4038385e-09 -380.40622 0 Loop time of 0.823121 on 1 procs for 769 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 = -380.406205991 -380.40621895 -380.40621895 Force two-norm initial, final = 0.115381 5.99675e-12 Force max component initial, final = 0.0992993 2.9735e-12 Final line search alpha, max atom move = 1 2.9735e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72667 | 0.72667 | 0.72667 | 0.0 | 88.28 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.20 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.43 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.09 Other | | 0.0739 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 436964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436964 -380.40387 -380.40387 -0.22763648 -4.4388045 23.87939 -20.123495 -380.40387 0 437000 -380.40387 -380.40387 1.7798224 3.5542375 3.7515474 -1.9663177 -380.40387 0 437100 -380.40387 -380.40387 -0.28430518 -0.13185151 -0.38546095 -0.33560309 -380.40387 0 437200 -380.40387 -380.40387 0.00062525656 0.00038702561 0.0011392077 0.0003495364 -380.40387 0 437300 -380.40387 -380.40387 9.1902807e-05 -7.1550485e-05 0.00010731323 0.00023994567 -380.40387 0 437400 -380.40387 -380.40387 2.491378e-08 7.2017949e-08 5.6998326e-08 -5.4274934e-08 -380.40387 0 437492 -380.40387 -380.40387 5.3227493e-09 1.5680945e-08 -2.3052838e-09 2.5925869e-09 -380.40387 0 Loop time of 0.542076 on 1 procs for 528 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 = -380.403865475 -380.40386844 -380.40386844 Force two-norm initial, final = 0.0277785 1.55989e-11 Force max component initial, final = 0.0208595 1.36979e-11 Final line search alpha, max atom move = 1 1.36979e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48248 | 0.48248 | 0.48248 | 0.0 | 89.01 Neigh | 0.0022981 | 0.0022981 | 0.0022981 | 0.0 | 0.42 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 2.54 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04297 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 437492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437492 -380.38332 -380.38332 -2.138419 -121.65974 80.868392 34.376095 -380.38332 0 437500 -380.38333 -380.38333 -0.45701551 0.72506981 0.18035177 -2.2764681 -380.38333 0 437600 -380.38334 -380.38334 0.59795561 1.7394529 -1.4904384 1.5448523 -380.38334 0 437700 -380.38334 -380.38334 0.053265599 0.36896772 -0.073956722 -0.13521421 -380.38334 0 437800 -380.38334 -380.38334 -0.021943222 -0.028630667 -0.0072319204 -0.02996708 -380.38334 0 437900 -380.38334 -380.38334 -0.0011843082 -0.0017111419 -0.001590003 -0.0002517798 -380.38334 0 438000 -380.38334 -380.38334 -2.7840197e-07 -7.1007833e-06 6.2601692e-06 5.4081601e-09 -380.38334 0 438100 -380.38334 -380.38334 -2.5809536e-09 -1.0598628e-08 8.250744e-09 -5.3949766e-09 -380.38334 0 438190 -380.38334 -380.38334 -9.5785025e-09 4.53381e-09 -1.4468422e-08 -1.8800895e-08 -380.38334 0 Loop time of 0.780106 on 1 procs for 698 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 = -380.383322772 -380.383336994 -380.383336994 Force two-norm initial, final = 0.131236 2.27767e-11 Force max component initial, final = 0.106274 1.64228e-11 Final line search alpha, max atom move = 1 1.64228e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6772 | 0.6772 | 0.6772 | 0.0 | 86.81 Neigh | 0.0035028 | 0.0035028 | 0.0035028 | 0.0 | 0.45 Comm | 0.02887 | 0.02887 | 0.02887 | 0.0 | 3.70 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.08 Other | | 0.06972 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438190 -380.34395 -380.34395 7.5701952 -209.86663 129.80162 102.77559 -380.34395 0 438200 -380.34399 -380.34399 -41.924077 -63.719791 -27.15455 -34.897889 -380.34399 0 438300 -380.344 -380.344 0.10811427 0.07099036 -0.11255836 0.36591081 -380.344 0 438400 -380.344 -380.344 0.024876374 -0.21914773 0.071890904 0.22188595 -380.344 0 438452 -380.344 -380.344 -0.0031956984 -0.044439185 -0.02950261 0.064354701 -380.344 0 Loop time of 0.251038 on 1 procs for 262 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 = -380.343947494 -380.344000671 -380.344000671 Force two-norm initial, final = 0.233916 7.57862e-05 Force max component initial, final = 0.183326 5.62131e-05 Final line search alpha, max atom move = 1 5.62131e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21518 | 0.21518 | 0.21518 | 0.0 | 85.72 Neigh | 0.0083137 | 0.0083137 | 0.0083137 | 0.0 | 3.31 Comm | 0.0070992 | 0.0070992 | 0.0070992 | 0.0 | 2.83 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.09 Other | | 0.02016 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438452 -380.28478 -380.28478 29.856329 -262.05737 162.64411 188.98224 -380.28478 0 438500 -380.28491 -380.28491 0.57258179 -4.6830885 -0.31851207 6.7193459 -380.28491 0 438600 -380.28492 -380.28492 4.0559527 5.0590924 5.8101663 1.2985993 -380.28492 0 438700 -380.28492 -380.28492 -0.28667954 -1.602138 -1.3053402 2.0474396 -380.28492 0 438800 -380.28492 -380.28492 0.93376881 1.2307944 1.1661956 0.40431641 -380.28492 0 438900 -380.28492 -380.28492 -0.0015697945 -0.0080691035 0.00073003985 0.00262968 -380.28492 0 439000 -380.28492 -380.28492 -0.00011349711 0.00019623822 -0.00016514312 -0.00037158644 -380.28492 0 439100 -380.28492 -380.28492 -3.6144208e-05 -8.9203475e-05 5.0642648e-07 -1.9735574e-05 -380.28492 0 439200 -380.28492 -380.28492 1.9383591e-07 1.4571572e-07 1.9485277e-07 2.4093923e-07 -380.28492 0 439300 -380.28492 -380.28492 -2.1144992e-08 -3.7347552e-08 -2.6592414e-08 5.049914e-10 -380.28492 0 439388 -380.28492 -380.28492 2.0590653e-09 4.5504659e-10 1.962155e-09 3.7599942e-09 -380.28492 0 Loop time of 1.0758 on 1 procs for 936 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 = -380.284777021 -380.28491738 -380.28491738 Force two-norm initial, final = 0.317298 4.96257e-12 Force max component initial, final = 0.228918 3.28427e-12 Final line search alpha, max atom move = 1 3.28427e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94424 | 0.94424 | 0.94424 | 0.0 | 87.77 Neigh | 0.011388 | 0.011388 | 0.011388 | 0.0 | 1.06 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 2.41 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.09 Other | | 0.09316 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439388 -380.20617 -380.20617 42.621401 -324.45091 160.25519 292.05992 -380.20617 0 439400 -380.20646 -380.20646 106.3454 132.0251 107.13588 79.875211 -380.20646 0 439500 -380.20652 -380.20652 -1.3280179 -2.42825 0.92022331 -2.4760268 -380.20652 0 439600 -380.20652 -380.20652 1.1309504 1.8004892 -0.25897703 1.8513391 -380.20652 0 439700 -380.20652 -380.20652 -0.17302067 0.40406836 -0.52081676 -0.40231361 -380.20652 0 439800 -380.20652 -380.20652 -0.00034742811 -0.00056517793 0.00033083175 -0.00080793814 -380.20652 0 439900 -380.20652 -380.20652 -2.8306575e-06 8.1316668e-06 -1.217125e-05 -4.4523892e-06 -380.20652 0 440000 -380.20652 -380.20652 -4.5436065e-07 -4.5323026e-07 -4.4953594e-07 -4.6031576e-07 -380.20652 0 440100 -380.20652 -380.20652 4.1288937e-09 4.3859765e-09 1.1962928e-08 -3.9622233e-09 -380.20652 0 440177 -380.20652 -380.20652 -3.0067535e-09 -2.5969201e-09 -3.7041103e-09 -2.7192301e-09 -380.20652 0 Loop time of 0.818441 on 1 procs for 789 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 = -380.206170633 -380.206519074 -380.206519074 Force two-norm initial, final = 0.409884 4.82886e-12 Force max component initial, final = 0.283429 3.23542e-12 Final line search alpha, max atom move = 1 3.23542e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71085 | 0.71085 | 0.71085 | 0.0 | 86.85 Neigh | 0.0073581 | 0.0073581 | 0.0073581 | 0.0 | 0.90 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 2.44 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.0794 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440177 -380.11153 -380.11153 14.479949 -437.53704 100.20837 380.76852 -380.11153 0 440200 -380.11219 -380.11219 -29.998269 -53.161222 -4.3683866 -32.465199 -380.11219 0 440300 -380.11224 -380.11224 0.11187167 -0.26620109 0.066488023 0.53532806 -380.11224 0 440400 -380.11224 -380.11224 -0.0067078908 -0.043350242 -0.005899944 0.029126513 -380.11224 0 440500 -380.11224 -380.11224 -0.040233293 -0.052425784 -0.017489169 -0.050784925 -380.11224 0 440600 -380.11224 -380.11224 -8.8567991e-08 -4.7795656e-06 1.6776396e-06 2.836222e-06 -380.11224 0 440700 -380.11224 -380.11224 -1.4536115e-08 -1.0884133e-07 9.0752701e-08 -2.5519718e-08 -380.11224 0 440776 -380.11224 -380.11224 -4.8890277e-10 6.4400504e-10 -3.6732491e-10 -1.7433884e-09 -380.11224 0 Loop time of 0.620516 on 1 procs for 599 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 = -380.111534724 -380.112236901 -380.112236901 Force two-norm initial, final = 0.521069 2.5093e-12 Force max component initial, final = 0.38223 1.52274e-12 Final line search alpha, max atom move = 1 1.52274e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51726 | 0.51726 | 0.51726 | 0.0 | 83.36 Neigh | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.10 Comm | 0.028168 | 0.028168 | 0.028168 | 0.0 | 4.54 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.05518 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 440776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440776 -380.00791 -380.00791 -5.9137584 -459.94194 20.853891 421.34678 -380.00791 0 440800 -380.00886 -380.00886 -13.821646 -16.38152 3.2301421 -28.31356 -380.00886 0 440900 -380.00893 -380.00893 1.9160397 1.8810319 -1.432822 5.2999091 -380.00893 0 441000 -380.00893 -380.00893 0.017200572 -0.089055595 0.15111292 -0.010455608 -380.00893 0 441100 -380.00893 -380.00893 0.00083160245 0.0050162754 0.0018928925 -0.0044143605 -380.00893 0 441200 -380.00893 -380.00893 -1.3518207e-06 -1.8399631e-06 -1.8456179e-06 -3.69881e-07 -380.00893 0 441300 -380.00893 -380.00893 -3.5196167e-09 7.2865325e-09 -1.3619325e-08 -4.2260572e-09 -380.00893 0 441329 -380.00893 -380.00893 2.3180075e-09 1.748674e-09 1.2492719e-09 3.9560764e-09 -380.00893 0 Loop time of 0.640774 on 1 procs for 553 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 = -380.007913989 -380.008926063 -380.008926063 Force two-norm initial, final = 0.555475 6.68311e-12 Force max component initial, final = 0.401811 3.45536e-12 Final line search alpha, max atom move = 1 3.45536e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55112 | 0.55112 | 0.55112 | 0.0 | 86.01 Neigh | 0.027472 | 0.027472 | 0.027472 | 0.0 | 4.29 Comm | 0.016173 | 0.016173 | 0.016173 | 0.0 | 2.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.04538 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441329 -379.90544 -379.90544 33.242619 -326.37249 -11.338726 437.43907 -379.90544 0 441400 -379.90664 -379.90664 0.16204525 -7.7146421 -32.306446 40.507224 -379.90664 0 441500 -379.90666 -379.90666 4.5516565 3.7159685 4.8395965 5.0994046 -379.90666 0 441600 -379.90666 -379.90666 0.10572064 0.29604864 0.13661543 -0.11550214 -379.90666 0 441700 -379.90666 -379.90666 -0.00036808953 -0.011975473 -0.0023233425 0.013194547 -379.90666 0 441800 -379.90666 -379.90666 -6.8090627e-08 -5.293748e-08 2.4688129e-08 -1.7602253e-07 -379.90666 0 441900 -379.90666 -379.90666 -9.6725042e-09 -7.5692721e-08 1.7206457e-08 2.9468751e-08 -379.90666 0 441959 -379.90666 -379.90666 -7.150974e-09 -6.9983237e-09 -7.3400746e-09 -7.1145237e-09 -379.90666 0 Loop time of 0.71403 on 1 procs for 630 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 = -379.905438904 -379.906655936 -379.906655936 Force two-norm initial, final = 0.491613 1.1138e-11 Force max component initial, final = 0.382159 6.4127e-12 Final line search alpha, max atom move = 1 6.4127e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61274 | 0.61274 | 0.61274 | 0.0 | 85.81 Neigh | 0.030937 | 0.030937 | 0.030937 | 0.0 | 4.33 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 2.54 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.08 Other | | 0.0515 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 68 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 : 441959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441959 -379.8142 -379.8142 78.582943 -185.48675 -3.1604197 424.396 -379.8142 0 442000 -379.81537 -379.81537 -10.225061 6.0405241 -48.363095 11.647389 -379.81537 0 442100 -379.81541 -379.81541 0.24924294 0.059014055 0.30078173 0.38793304 -379.81541 0 442200 -379.81541 -379.81541 0.50272033 0.84354883 0.72119915 -0.056587 -379.81541 0 442300 -379.81541 -379.81541 0.22304089 0.41497806 -0.16087167 0.41501628 -379.81541 0 442400 -379.81541 -379.81541 -0.0010642183 -0.0074782203 0.0010738532 0.0032117122 -379.81541 0 442500 -379.81541 -379.81541 0.00016190612 3.6350875e-05 0.00019862168 0.00025074581 -379.81541 0 442600 -379.81541 -379.81541 9.7994031e-08 -1.1690098e-06 2.9712452e-06 -1.5082533e-06 -379.81541 0 442700 -379.81541 -379.81541 2.6333847e-09 -3.5438944e-08 2.3965351e-08 1.9373747e-08 -379.81541 0 442764 -379.81541 -379.81541 -1.1756533e-08 -1.9418437e-08 -1.0054746e-08 -5.7964171e-09 -379.81541 0 Loop time of 0.871631 on 1 procs for 805 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 = -379.814204406 -379.815406135 -379.815406135 Force two-norm initial, final = 0.421448 1.98176e-11 Force max component initial, final = 0.370786 1.69689e-11 Final line search alpha, max atom move = 1 1.69689e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76322 | 0.76322 | 0.76322 | 0.0 | 87.56 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 2.21 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 2.52 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.06628 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442764 -379.74045 -379.74045 47.405591 -218.5593 12.931301 347.84477 -379.74045 0 442800 -379.7412 -379.7412 27.283907 27.687805 2.9580418 51.205874 -379.7412 0 442900 -379.74124 -379.74124 0.052120236 0.23046914 0.21246988 -0.28657831 -379.74124 0 443000 -379.74124 -379.74124 0.027812958 0.042692643 0.050287916 -0.0095416853 -379.74124 0 443100 -379.74124 -379.74124 0.039586549 -0.084462079 0.33608114 -0.13285941 -379.74124 0 443200 -379.74124 -379.74124 -5.1235383e-05 0.001300926 -0.0027246789 0.0012700468 -379.74124 0 443300 -379.74124 -379.74124 3.5088725e-05 1.836853e-05 4.7182648e-05 3.9714997e-05 -379.74124 0 443400 -379.74124 -379.74124 9.0977903e-09 9.5301836e-08 1.5464795e-09 -6.9554944e-08 -379.74124 0 443463 -379.74124 -379.74124 2.1349268e-09 3.0449826e-09 4.5808624e-10 2.9017114e-09 -379.74124 0 Loop time of 0.750289 on 1 procs for 699 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 = -379.740451235 -379.741242139 -379.741242139 Force two-norm initial, final = 0.370847 5.71539e-12 Force max component initial, final = 0.303938 2.66115e-12 Final line search alpha, max atom move = 1 2.66115e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64375 | 0.64375 | 0.64375 | 0.0 | 85.80 Neigh | 0.019518 | 0.019518 | 0.019518 | 0.0 | 2.60 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.09 Other | | 0.06685 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443463 -379.68516 -379.68516 -16.534776 -317.61421 22.213806 245.79608 -379.68516 0 443500 -379.68549 -379.68549 8.169297 25.709901 -17.501939 16.299929 -379.68549 0 443600 -379.68551 -379.68551 -1.3421242 -3.3254765 0.75432573 -1.4552219 -379.68551 0 443700 -379.68551 -379.68551 -1.0354336 -1.5658399 -1.3790218 -0.16143918 -379.68551 0 443800 -379.68551 -379.68551 0.39943735 0.92138699 0.10111369 0.17581135 -379.68551 0 443900 -379.68551 -379.68551 0.072676221 0.11966093 0.0066401374 0.091727597 -379.68551 0 444000 -379.68551 -379.68551 -0.002801939 -0.0023979995 -0.0026196469 -0.0033881706 -379.68551 0 444100 -379.68551 -379.68551 3.8058008e-05 3.4853323e-05 7.5151528e-05 4.1691735e-06 -379.68551 0 444200 -379.68551 -379.68551 -5.4758621e-08 -1.1598691e-07 7.1305415e-08 -1.1959437e-07 -379.68551 0 444275 -379.68551 -379.68551 -2.1587131e-07 -2.601949e-07 -2.8489584e-07 -1.0252318e-07 -379.68551 0 Loop time of 0.914755 on 1 procs for 812 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.68515543 -379.685509226 -379.685509226 Force two-norm initial, final = 0.355936 3.50051e-10 Force max component initial, final = 0.277545 2.48948e-10 Final line search alpha, max atom move = 1 2.48948e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7891 | 0.7891 | 0.7891 | 0.0 | 86.26 Neigh | 0.023915 | 0.023915 | 0.023915 | 0.0 | 2.61 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 2.46 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.07835 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 35 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 : 444275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444275 -379.65007 -379.65007 -2.1390089 -218.6165 23.29021 188.90926 -379.65007 0 444300 -379.65021 -379.65021 -1.3148567 -0.91165861 -3.8418352 0.80892379 -379.65021 0 444400 -379.65023 -379.65023 -0.40161149 0.17044655 -0.95604332 -0.41923769 -379.65023 0 444500 -379.65023 -379.65023 -0.29787434 -0.53820634 0.4219824 -0.77739907 -379.65023 0 444600 -379.65023 -379.65023 -0.11834257 0.34721439 -0.34173061 -0.36051149 -379.65023 0 444700 -379.65023 -379.65023 0.00063818278 0.00098086787 0.00054205188 0.0003916286 -379.65023 0 444800 -379.65023 -379.65023 3.3047816e-07 2.2962127e-05 -1.5481766e-05 -6.4889262e-06 -379.65023 0 444900 -379.65023 -379.65023 -5.2403299e-08 3.7849323e-08 -8.9462199e-08 -1.0559702e-07 -379.65023 0 444960 -379.65023 -379.65023 -1.8133144e-09 1.1375407e-09 -1.3026011e-09 -5.274883e-09 -379.65023 0 Loop time of 0.726613 on 1 procs for 685 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 = -379.65007336 -379.650227285 -379.650227285 Force two-norm initial, final = 0.255299 5.76634e-12 Force max component initial, final = 0.191042 4.60912e-12 Final line search alpha, max atom move = 1 4.60912e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62794 | 0.62794 | 0.62794 | 0.0 | 86.42 Neigh | 0.015602 | 0.015602 | 0.015602 | 0.0 | 2.15 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 3.15 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.05935 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 444960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444960 -379.63828 -379.63828 42.952191 -28.740146 13.828862 143.76786 -379.63828 0 445000 -379.63833 -379.63833 -7.7638329 -5.14716 -1.925536 -16.218803 -379.63833 0 445100 -379.63833 -379.63833 2.5030845 3.8765137 -1.0056662 4.638406 -379.63833 0 445200 -379.63833 -379.63833 1.2080567 1.7994341 0.58000297 1.2447329 -379.63833 0 445300 -379.63833 -379.63833 0.35599391 0.45621046 0.3196052 0.29216607 -379.63833 0 445400 -379.63833 -379.63833 0.0034596708 0.0031530923 0.0037968275 0.0034290925 -379.63833 0 445500 -379.63833 -379.63833 1.5642028e-05 -2.0919467e-08 -4.7985404e-05 9.4932409e-05 -379.63833 0 445600 -379.63833 -379.63833 7.9350222e-07 3.2715207e-06 -8.7254686e-06 7.8344546e-06 -379.63833 0 445700 -379.63833 -379.63833 1.818332e-07 -3.7255635e-08 3.1770646e-07 2.6504879e-07 -379.63833 0 445800 -379.63833 -379.63833 -1.4992494e-09 -1.5523285e-08 1.1456247e-10 1.0910974e-08 -379.63833 0 445837 -379.63833 -379.63833 1.7270872e-08 2.1213062e-08 9.5380964e-09 2.1061458e-08 -379.63833 0 Loop time of 0.953164 on 1 procs for 877 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 = -379.63827739 -379.638329378 -379.638329378 Force two-norm initial, final = 0.129584 2.78398e-11 Force max component initial, final = 0.125637 1.85391e-11 Final line search alpha, max atom move = 1 1.85391e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83576 | 0.83576 | 0.83576 | 0.0 | 87.68 Neigh | 0.0081451 | 0.0081451 | 0.0081451 | 0.0 | 0.85 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 2.44 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.08 Other | | 0.08505 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445837 -379.65109 -379.65109 80.215821 157.4426 5.3077244 77.897138 -379.65109 0 445900 -379.65112 -379.65112 -0.28506328 -0.28076724 -0.30599533 -0.26842728 -379.65112 0 446000 -379.65112 -379.65112 0.026490533 -0.14829243 0.015431096 0.21233293 -379.65112 0 446100 -379.65112 -379.65112 0.0019348539 0.010104673 -0.0434466 0.039146489 -379.65112 0 446200 -379.65112 -379.65112 -0.014262646 -0.01282421 -0.014739559 -0.01522417 -379.65112 0 446300 -379.65112 -379.65112 -7.3813121e-06 -1.7249844e-05 -0.00012814839 0.0001232543 -379.65112 0 446400 -379.65112 -379.65112 1.0175987e-07 7.7292961e-08 6.0924178e-08 1.6706248e-07 -379.65112 0 446419 -379.65112 -379.65112 -1.7438662e-09 -7.1296451e-09 6.630956e-09 -4.7329096e-09 -379.65112 0 Loop time of 0.593117 on 1 procs for 582 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 = -379.65109365 -379.651121036 -379.651121036 Force two-norm initial, final = 0.154673 2.57618e-11 Force max component initial, final = 0.137594 6.23065e-12 Final line search alpha, max atom move = 1 6.23065e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5196 | 0.5196 | 0.5196 | 0.0 | 87.60 Neigh | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.28 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 3.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.04817 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 446419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446419 -379.68786 -379.68786 72.225436 249.56432 6.7561351 -39.644153 -379.68786 0 446500 -379.68802 -379.68802 -4.7785745 -4.9847479 -1.9929817 -7.3579939 -379.68802 0 446600 -379.68802 -379.68802 0.90243192 1.5830718 0.74162768 0.38259625 -379.68802 0 446700 -379.68802 -379.68802 -0.013996043 0.038137839 -0.037624056 -0.042501913 -379.68802 0 446800 -379.68802 -379.68802 -0.00026084633 -0.00025134558 -0.00025362174 -0.00027757168 -379.68802 0 446900 -379.68802 -379.68802 4.9772171e-08 1.8550043e-07 -1.0352852e-08 -2.5831059e-08 -379.68802 0 447000 -379.68802 -379.68802 4.1825911e-10 6.4084154e-11 1.4927748e-09 -3.0208166e-10 -379.68802 0 447032 -379.68802 -379.68802 -2.7646732e-09 -5.9650743e-09 -3.0074208e-09 6.7847546e-10 -379.68802 0 Loop time of 0.672266 on 1 procs for 613 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 = -379.68785791 -379.688020862 -379.688020862 Force two-norm initial, final = 0.225175 5.91918e-12 Force max component initial, final = 0.218113 5.21271e-12 Final line search alpha, max atom move = 1 5.21271e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58199 | 0.58199 | 0.58199 | 0.0 | 86.57 Neigh | 0.013948 | 0.013948 | 0.013948 | 0.0 | 2.07 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 2.51 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.05883 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447032 -379.74814 -379.74814 -22.969413 148.74164 12.362492 -230.01237 -379.74814 0 447100 -379.74887 -379.74887 -4.2970073 5.1117722 -0.43094038 -17.571854 -379.74887 0 447200 -379.7489 -379.7489 0.72142321 1.6566706 0.39586863 0.11173041 -379.7489 0 447300 -379.74891 -379.74891 0.14698483 2.5894732 -0.71954329 -1.4289755 -379.74891 0 447400 -379.74891 -379.74891 -0.00012462893 -0.0012806763 0.00080085597 0.0001059336 -379.74891 0 447500 -379.74891 -379.74891 -0.0007095682 -0.00069258881 -0.00077952899 -0.00065658681 -379.74891 0 447600 -379.74891 -379.74891 1.5945737e-07 1.5202624e-07 1.539692e-07 1.7237667e-07 -379.74891 0 447655 -379.74891 -379.74891 -2.4551026e-09 -7.1929724e-09 5.0148496e-09 -5.187185e-09 -379.74891 0 Loop time of 0.685793 on 1 procs for 623 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 = -379.748143845 -379.748906126 -379.748906126 Force two-norm initial, final = 0.254029 1.36215e-11 Force max component initial, final = 0.201026 6.28532e-12 Final line search alpha, max atom move = 1 6.28532e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55502 | 0.55502 | 0.55502 | 0.0 | 80.93 Neigh | 0.050327 | 0.050327 | 0.050327 | 0.0 | 7.34 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 2.90 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.05986 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447655 -379.83243 -379.83243 -86.299033 112.13526 18.403127 -389.43549 -379.83243 0 447700 -379.83384 -379.83384 68.924829 75.126813 117.38828 14.259389 -379.83384 0 447800 -379.83393 -379.83393 7.8251883 8.2405297 4.0613144 11.173721 -379.83393 0 447900 -379.83394 -379.83394 -1.0068779 -0.18169873 -0.48631687 -2.352618 -379.83394 0 448000 -379.83394 -379.83394 -0.31192085 -0.49459667 -0.52716879 0.086002916 -379.83394 0 448100 -379.83394 -379.83394 0.00049881973 -0.00034823108 0.0026239299 -0.00077923964 -379.83394 0 448200 -379.83394 -379.83394 -6.5148323e-06 3.4899361e-05 -8.9431599e-06 -4.5500697e-05 -379.83394 0 448279 -379.83394 -379.83394 -1.0347285e-06 -4.1108432e-07 -1.0136083e-06 -1.679493e-06 -379.83394 0 Loop time of 0.731141 on 1 procs for 624 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 = -379.832430826 -379.833939976 -379.833939976 Force two-norm initial, final = 0.372937 2.69821e-09 Force max component initial, final = 0.340313 1.46777e-09 Final line search alpha, max atom move = 1 1.46777e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5961 | 0.5961 | 0.5961 | 0.0 | 81.53 Neigh | 0.062036 | 0.062036 | 0.062036 | 0.0 | 8.48 Comm | 0.0205 | 0.0205 | 0.0205 | 0.0 | 2.80 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.08 Other | | 0.05182 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448279 -379.93575 -379.93575 -42.846497 286.42954 15.056254 -430.02529 -379.93575 0 448300 -379.9371 -379.9371 -0.19847177 8.3073293 19.409131 -28.311875 -379.9371 0 448400 -379.93731 -379.93731 -2.5285952 3.8524385 -5.9522522 -5.4859719 -379.93731 0 448500 -379.93731 -379.93731 -0.89802044 -1.6141165 0.2893325 -1.3692773 -379.93731 0 448600 -379.93731 -379.93731 -0.37169429 -0.15960064 -0.61933853 -0.3361437 -379.93731 0 448700 -379.93731 -379.93731 0.08944383 0.10703837 0.084807122 0.076486 -379.93731 0 448800 -379.93731 -379.93731 0.00083811657 0.00074664168 0.00092102534 0.00084668268 -379.93731 0 448900 -379.93731 -379.93731 1.4616455e-06 1.5303214e-06 1.0645e-06 1.7901151e-06 -379.93731 0 448990 -379.93731 -379.93731 1.9890185e-09 -8.0751844e-09 3.6008763e-08 -2.1966523e-08 -379.93731 0 Loop time of 0.768215 on 1 procs for 711 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 = -379.935752593 -379.937312094 -379.937312094 Force two-norm initial, final = 0.467334 4.51687e-11 Force max component initial, final = 0.375704 3.14561e-11 Final line search alpha, max atom move = 1 3.14561e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64937 | 0.64937 | 0.64937 | 0.0 | 84.53 Neigh | 0.037402 | 0.037402 | 0.037402 | 0.0 | 4.87 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 2.62 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.06051 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 448990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448990 -380.04647 -380.04647 24.320712 475.1639 -20.811793 -381.38997 -380.04647 0 449000 -380.04736 -380.04736 -199.37176 -153.06492 -301.84795 -143.20241 -380.04736 0 449100 -380.04759 -380.04759 1.3769907 2.3241066 0.56039473 1.2464708 -380.04759 0 449200 -380.04759 -380.04759 -0.004784577 0.077903738 0.12662603 -0.2188835 -380.04759 0 449300 -380.04759 -380.04759 -0.0040524877 0.016861172 -0.010144826 -0.018873809 -380.04759 0 449400 -380.04759 -380.04759 -0.00092764491 -0.00084872654 -0.00083532424 -0.001098884 -380.04759 0 449500 -380.04759 -380.04759 1.1527936e-08 -1.8803829e-07 2.3129185e-08 1.9949291e-07 -380.04759 0 449582 -380.04759 -380.04759 -3.9095168e-10 -1.1947147e-09 -5.4355076e-10 5.6541039e-10 -380.04759 0 Loop time of 0.620188 on 1 procs for 592 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 = -380.046468745 -380.047594603 -380.047594603 Force two-norm initial, final = 0.542772 2.3724e-12 Force max component initial, final = 0.415077 1.04324e-12 Final line search alpha, max atom move = 1 1.04324e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53739 | 0.53739 | 0.53739 | 0.0 | 86.65 Neigh | 0.015327 | 0.015327 | 0.015327 | 0.0 | 2.47 Comm | 0.016568 | 0.016568 | 0.016568 | 0.0 | 2.67 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.05025 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 449582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449582 -380.15185 -380.15185 43.033832 499.92288 -87.863615 -282.95777 -380.15185 0 449600 -380.1524 -380.1524 7.3250099 45.780884 12.845591 -36.651445 -380.1524 0 449700 -380.15246 -380.15246 0.18479797 -2.3995209 -1.6325036 4.5864184 -380.15246 0 449800 -380.15246 -380.15246 -2.448321 -0.6110315 -3.545725 -3.1882065 -380.15246 0 449900 -380.15246 -380.15246 0.51558398 0.084721239 0.65032635 0.81170436 -380.15246 0 450000 -380.15246 -380.15246 -0.0056158195 0.0020115247 0.015180659 -0.034039642 -380.15246 0 450100 -380.15246 -380.15246 -0.021346798 -0.02883666 -0.0091003009 -0.026103434 -380.15246 0 450200 -380.15246 -380.15246 -9.4293689e-05 -0.00019265783 -6.1402344e-05 -2.8820895e-05 -380.15246 0 450300 -380.15246 -380.15246 -2.2283511e-06 2.0153139e-05 -2.3687688e-05 -3.1505036e-06 -380.15246 0 450400 -380.15246 -380.15246 -6.5961853e-08 -7.8868283e-09 -1.0940042e-07 -8.0598311e-08 -380.15246 0 450443 -380.15246 -380.15246 2.1442063e-09 1.2830486e-09 9.2096639e-10 4.228604e-09 -380.15246 0 Loop time of 0.933424 on 1 procs for 861 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 = -380.151846435 -380.152461994 -380.152461994 Force two-norm initial, final = 0.513556 5.07729e-12 Force max component initial, final = 0.436681 3.69438e-12 Final line search alpha, max atom move = 1 3.69438e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79885 | 0.79885 | 0.79885 | 0.0 | 85.58 Neigh | 0.028301 | 0.028301 | 0.028301 | 0.0 | 3.03 Comm | 0.023618 | 0.023618 | 0.023618 | 0.0 | 2.53 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.08163 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450443 -380.24278 -380.24278 43.664961 417.07775 -130.88592 -155.19694 -380.24278 0 450500 -380.24299 -380.24299 -3.6479329 -4.9844802 -5.683067 -0.27625145 -380.24299 0 450600 -380.243 -380.243 2.5045372 1.1950466 2.1572866 4.1612784 -380.243 0 450700 -380.243 -380.243 -2.2605628 -1.8129886 -1.5574211 -3.4112788 -380.243 0 450800 -380.243 -380.243 1.1287835 -1.2030961 3.9411062 0.64834035 -380.243 0 450900 -380.243 -380.243 0.02440728 0.019789728 0.026763372 0.026668741 -380.243 0 451000 -380.243 -380.243 -9.1583373e-05 -0.00028286428 -0.00013837198 0.00014648614 -380.243 0 451100 -380.243 -380.243 1.6042106e-08 2.9243795e-08 2.9564823e-08 -1.0682299e-08 -380.243 0 451163 -380.243 -380.243 5.0277599e-09 3.4647957e-09 -1.2612551e-08 2.4231035e-08 -380.243 0 Loop time of 0.737253 on 1 procs for 720 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 = -380.242776023 -380.242998557 -380.242998557 Force two-norm initial, final = 0.407488 2.7718e-11 Force max component initial, final = 0.364313 2.11683e-11 Final line search alpha, max atom move = 1 2.11683e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64084 | 0.64084 | 0.64084 | 0.0 | 86.92 Neigh | 0.014063 | 0.014063 | 0.014063 | 0.0 | 1.91 Comm | 0.020046 | 0.020046 | 0.020046 | 0.0 | 2.72 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.06147 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451163 -380.31439 -380.31439 52.0987 354.37307 -120.12099 -77.955987 -380.31439 0 451200 -380.31447 -380.31447 4.0363121 10.432139 3.8109668 -2.1341693 -380.31447 0 451300 -380.31447 -380.31447 -0.072356198 -0.44082 -0.11953407 0.34328547 -380.31447 0 451400 -380.31447 -380.31447 0.035655212 0.034633913 0.22646317 -0.15413145 -380.31447 0 451500 -380.31447 -380.31447 1.869417e-05 -0.0018747043 -0.0014497059 0.0033804927 -380.31447 0 451600 -380.31447 -380.31447 -1.6806537e-08 -1.6120211e-08 -8.8359187e-08 5.4059787e-08 -380.31447 0 451700 -380.31447 -380.31447 -2.0953542e-09 -4.5368355e-08 -8.3898076e-08 1.2298037e-07 -380.31447 0 451800 -380.31447 -380.31447 -1.0374743e-08 -8.5941318e-09 -1.0303691e-08 -1.2226407e-08 -380.31447 0 451867 -380.31447 -380.31447 7.6897506e-09 1.9952135e-08 -5.6182252e-09 8.7353417e-09 -380.31447 0 Loop time of 0.735698 on 1 procs for 704 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 = -380.314392826 -380.3144705 -380.3144705 Force two-norm initial, final = 0.334323 2.02223e-11 Force max component initial, final = 0.309546 1.74244e-11 Final line search alpha, max atom move = 1 1.74244e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64315 | 0.64315 | 0.64315 | 0.0 | 87.42 Neigh | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.53 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 2.53 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.06921 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 451867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451867 -380.36595 -380.36595 39.185304 277.79365 -80.30729 -79.930451 -380.36595 0 451900 -380.36599 -380.36599 -2.7596266 0.62773484 -4.7862961 -4.1203186 -380.36599 0 452000 -380.36599 -380.36599 -2.1554702 -2.9266863 -1.4647002 -2.0750241 -380.36599 0 452100 -380.36599 -380.36599 0.27836607 0.56598475 0.30407657 -0.034963117 -380.36599 0 452200 -380.36599 -380.36599 0.022594424 0.0014413261 0.080440485 -0.014098538 -380.36599 0 452300 -380.36599 -380.36599 0.0012192976 -0.017761928 0.022484687 -0.0010648661 -380.36599 0 452349 -380.36599 -380.36599 0.00067181262 0.0005043875 0.0011501722 0.00036087817 -380.36599 0 Loop time of 0.514482 on 1 procs for 482 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 = -380.365945725 -380.365994791 -380.365994791 Force two-norm initial, final = 0.262259 1.15666e-06 Force max component initial, final = 0.24266 1.00483e-06 Final line search alpha, max atom move = 1 1.00483e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44423 | 0.44423 | 0.44423 | 0.0 | 86.35 Neigh | 0.0087917 | 0.0087917 | 0.0087917 | 0.0 | 1.71 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 2.53 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.04787 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452349 -380.39847 -380.39847 12.951004 167.92272 -29.412304 -99.657402 -380.39847 0 452400 -380.39851 -380.39851 2.0203263 18.267891 -8.5522071 -3.6547054 -380.39851 0 452500 -380.39851 -380.39851 0.17874802 0.14547948 0.13809427 0.25267031 -380.39851 0 452600 -380.39851 -380.39851 -0.12631639 -0.10747519 -0.13735819 -0.13411578 -380.39851 0 452700 -380.39851 -380.39851 0.00119636 -6.8782225e-05 0.0013850016 0.0022728605 -380.39851 0 452800 -380.39851 -380.39851 2.5748593e-05 2.590573e-05 2.5310318e-05 2.602973e-05 -380.39851 0 452900 -380.39851 -380.39851 3.7921912e-09 3.3862592e-09 9.1551307e-09 -1.1648164e-09 -380.39851 0 452994 -380.39851 -380.39851 2.8185459e-09 1.2570052e-09 3.4400258e-09 3.7586068e-09 -380.39851 0 Loop time of 0.621442 on 1 procs for 645 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 = -380.398471632 -380.398510326 -380.398510326 Force two-norm initial, final = 0.172835 5.25785e-12 Force max component initial, final = 0.146687 3.28354e-12 Final line search alpha, max atom move = 1 3.28354e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54707 | 0.54707 | 0.54707 | 0.0 | 88.03 Neigh | 0.0071774 | 0.0071774 | 0.0071774 | 0.0 | 1.15 Comm | 0.016108 | 0.016108 | 0.016108 | 0.0 | 2.59 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.05042 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452994 -380.41269 -380.41269 -2.9642324 45.057563 27.749461 -81.699721 -380.41269 0 453000 -380.41271 -380.41271 -4.7199336 -2.6716019 -9.294682 -2.1935168 -380.41271 0 453100 -380.41272 -380.41272 0.48008415 0.82066395 0.25611602 0.36347249 -380.41272 0 453200 -380.41272 -380.41272 0.21231883 0.2011637 0.25078814 0.18500466 -380.41272 0 453300 -380.41272 -380.41272 0.033696315 0.033517135 0.036048348 0.031523462 -380.41272 0 453400 -380.41272 -380.41272 -0.0085334058 -0.0047318806 -0.0080201645 -0.012848172 -380.41272 0 453500 -380.41272 -380.41272 -4.5132221e-05 0.00056052033 -0.00078104908 8.5132083e-05 -380.41272 0 453600 -380.41272 -380.41272 -4.2511713e-08 -7.6821951e-08 -5.2157562e-08 1.4443744e-09 -380.41272 0 453700 -380.41272 -380.41272 -1.6162447e-09 -1.4950094e-09 -3.8912628e-10 -2.9645986e-09 -380.41272 0 453715 -380.41272 -380.41272 5.6400702e-09 1.4276844e-09 3.4928313e-09 1.1999695e-08 -380.41272 0 Loop time of 0.734625 on 1 procs for 721 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 = -380.412692867 -380.412715352 -380.412715352 Force two-norm initial, final = 0.0855727 1.345e-11 Force max component initial, final = 0.0713678 1.04827e-11 Final line search alpha, max atom move = 1 1.04827e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63722 | 0.63722 | 0.63722 | 0.0 | 86.74 Neigh | 0.0042028 | 0.0042028 | 0.0042028 | 0.0 | 0.57 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.07338 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453715 -380.4086 -380.4086 -4.4445137 -71.206172 87.840524 -29.967893 -380.4086 0 453800 -380.40861 -380.40861 -1.9980912 -2.5473934 -3.3289593 -0.11792076 -380.40861 0 453900 -380.40861 -380.40861 0.089035192 0.073008803 0.12196999 0.072126782 -380.40861 0 454000 -380.40861 -380.40861 0.00021430549 0.00090156346 6.5862304e-05 -0.00032450928 -380.40861 0 454100 -380.40861 -380.40861 1.1413783e-07 6.3902218e-07 5.3802139e-07 -8.346301e-07 -380.40861 0 454200 -380.40861 -380.40861 -7.4030692e-08 -1.0735727e-07 -3.1537612e-08 -8.3197196e-08 -380.40861 0 454218 -380.40861 -380.40861 1.0054174e-08 8.5528419e-09 1.4166554e-08 7.4431252e-09 -380.40861 0 Loop time of 0.504855 on 1 procs for 503 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 = -380.408595223 -380.408605668 -380.408605668 Force two-norm initial, final = 0.102335 1.62839e-11 Force max component initial, final = 0.0767311 1.2374e-11 Final line search alpha, max atom move = 1 1.2374e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44493 | 0.44493 | 0.44493 | 0.0 | 88.13 Neigh | 0.0038779 | 0.0038779 | 0.0038779 | 0.0 | 0.77 Comm | 0.013197 | 0.013197 | 0.013197 | 0.0 | 2.61 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04227 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 454218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454218 -380.3856 -380.3856 1.2277823 -176.03302 140.64297 39.073397 -380.3856 0 454300 -380.38563 -380.38563 -0.084328947 0.40273702 0.40705174 -1.0627756 -380.38563 0 454400 -380.38563 -380.38563 -0.07345956 -0.067324321 -0.064067584 -0.088986774 -380.38563 0 454500 -380.38563 -380.38563 -0.009130773 -0.020111544 -0.07125114 0.063970365 -380.38563 0 454600 -380.38563 -380.38563 9.0971982e-06 -0.0021461297 0.0019379629 0.00023545838 -380.38563 0 454637 -380.38563 -380.38563 -8.3676153e-07 5.802154e-07 2.2142608e-06 -5.3047608e-06 -380.38563 0 Loop time of 0.433895 on 1 procs for 419 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 = -380.385603282 -380.38562826 -380.38562826 Force two-norm initial, final = 0.199842 8.78668e-09 Force max component initial, final = 0.153769 4.63372e-09 Final line search alpha, max atom move = 1 4.63372e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38202 | 0.38202 | 0.38202 | 0.0 | 88.04 Neigh | 0.0035288 | 0.0035288 | 0.0035288 | 0.0 | 0.81 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 2.61 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.09 Other | | 0.03655 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 454637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454637 -380.34259 -380.34259 20.274066 -241.04927 179.49118 122.38029 -380.34259 0 454700 -380.34266 -380.34266 -0.21658634 -0.18978742 0.190625 -0.6505966 -380.34266 0 454800 -380.34266 -380.34266 -1.2401335 -0.8970627 -0.65000336 -2.1733343 -380.34266 0 454900 -380.34266 -380.34266 -0.19505177 -0.137379 0.2974409 -0.74521721 -380.34266 0 455000 -380.34266 -380.34266 0.0050396327 -0.0021640878 0.0028926975 0.014390288 -380.34266 0 455100 -380.34266 -380.34266 0.00028272654 0.00095459531 -0.0016115495 0.0015051338 -380.34266 0 455200 -380.34266 -380.34266 -2.3389746e-07 -1.1909682e-06 1.8918789e-07 3.0008793e-07 -380.34266 0 455224 -380.34266 -380.34266 8.15636e-07 -1.7295142e-06 -6.1982558e-06 1.0374678e-05 -380.34266 0 Loop time of 0.588479 on 1 procs for 587 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 = -380.342587961 -380.34265993 -380.34265993 Force two-norm initial, final = 0.283874 1.14788e-08 Force max component initial, final = 0.210562 9.06207e-09 Final line search alpha, max atom move = 1 9.06207e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51646 | 0.51646 | 0.51646 | 0.0 | 87.76 Neigh | 0.0051162 | 0.0051162 | 0.0051162 | 0.0 | 0.87 Comm | 0.015742 | 0.015742 | 0.015742 | 0.0 | 2.68 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.10 Other | | 0.05045 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455224 -380.27887 -380.27887 40.024643 -289.50459 190.10143 219.47709 -380.27887 0 455300 -380.27904 -380.27904 4.2689872 11.071493 14.124502 -12.389034 -380.27904 0 455400 -380.27905 -380.27905 1.2068196 4.2524182 1.7307031 -2.3626624 -380.27905 0 455500 -380.27905 -380.27905 -0.56451192 1.6976332 -1.4403593 -1.9508096 -380.27905 0 455600 -380.27905 -380.27905 0.21963751 0.20330538 0.26142283 0.19418433 -380.27905 0 455700 -380.27905 -380.27905 0.013521125 0.0344898 -0.053466103 0.059539678 -380.27905 0 455800 -380.27905 -380.27905 0.00089000695 0.0027849606 -0.00029344821 0.00017850843 -380.27905 0 455824 -380.27905 -380.27905 7.3450705e-05 5.3372119e-05 1.2984332e-05 0.00015399567 -380.27905 0 Loop time of 0.61757 on 1 procs for 600 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 = -380.27886732 -380.279049076 -380.279049076 Force two-norm initial, final = 0.359736 2.69364e-07 Force max component initial, final = 0.252893 1.3451e-07 Final line search alpha, max atom move = 1 1.3451e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51256 | 0.51256 | 0.51256 | 0.0 | 83.00 Neigh | 0.02209 | 0.02209 | 0.02209 | 0.0 | 3.58 Comm | 0.032813 | 0.032813 | 0.032813 | 0.0 | 5.31 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.04942 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455824 -380.21566 -380.21566 35.246278 28.406806 -272.10641 349.43844 -380.21566 0 455900 -380.21611 -380.21611 1.6607572 2.7719643 1.9081723 0.30213502 -380.21611 0 456000 -380.21611 -380.21611 -0.97750234 -0.67024198 -0.38224553 -1.8800195 -380.21611 0 456100 -380.21611 -380.21611 0.040942815 -0.010183005 -0.031356887 0.16436834 -380.21611 0 456200 -380.21611 -380.21611 -0.016256799 -0.056840285 0.029262985 -0.021193098 -380.21611 0 456300 -380.21611 -380.21611 -5.3665175e-05 -8.3884414e-05 -2.3028498e-05 -5.4082612e-05 -380.21611 0 456389 -380.21611 -380.21611 -1.2611215e-06 -9.6085476e-07 -9.8149448e-07 -1.8410152e-06 -380.21611 0 Loop time of 0.590761 on 1 procs for 565 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 = -380.215655109 -380.216111165 -380.216111165 Force two-norm initial, final = 0.393337 2.10012e-09 Force max component initial, final = 0.305257 1.608e-09 Final line search alpha, max atom move = 1 1.608e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5102 | 0.5102 | 0.5102 | 0.0 | 86.36 Neigh | 0.013077 | 0.013077 | 0.013077 | 0.0 | 2.21 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.75 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.0506 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456389 -380.12356 -380.12356 30.202187 -387.70249 120.94558 357.36347 -380.12356 0 456400 -380.12409 -380.12409 -8.2419961 -4.9447661 -3.8479406 -15.933282 -380.12409 0 456500 -380.12418 -380.12418 0.071995754 -0.20724609 0.27630327 0.14693008 -380.12418 0 456600 -380.12418 -380.12418 -0.69604554 -0.86724614 -0.14916456 -1.0717259 -380.12418 0 456700 -380.12418 -380.12418 -0.0031149267 -0.0067371795 -0.013712754 0.011105153 -380.12418 0 456727 -380.12418 -380.12418 0.0015394844 -0.0025485631 0.0043179664 0.0028490499 -380.12418 0 Loop time of 0.381753 on 1 procs for 338 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 = -380.123564326 -380.124178463 -380.124178463 Force two-norm initial, final = 0.479164 8.7851e-06 Force max component initial, final = 0.338694 3.77174e-06 Final line search alpha, max atom move = 1 3.77174e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30103 | 0.30103 | 0.30103 | 0.0 | 78.86 Neigh | 0.021299 | 0.021299 | 0.021299 | 0.0 | 5.58 Comm | 0.0106 | 0.0106 | 0.0106 | 0.0 | 2.78 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.04841 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456727 -380.01909 -380.01909 7.1112962 -460.88913 63.921031 418.30199 -380.01909 0 456800 -380.02008 -380.02008 6.7895744 5.9968951 4.7877899 9.584038 -380.02008 0 456900 -380.02009 -380.02009 2.1290544 2.4201783 0.18403868 3.7829461 -380.02009 0 457000 -380.02009 -380.02009 -0.086630749 -0.082270041 -0.1093319 -0.068290308 -380.02009 0 457100 -380.02009 -380.02009 4.6416983e-05 0.00096121755 -0.00072125335 -0.00010071326 -380.02009 0 457200 -380.02009 -380.02009 -8.865555e-07 -8.677282e-08 -1.7105558e-06 -8.6233789e-07 -380.02009 0 457229 -380.02009 -380.02009 4.123777e-09 2.7358852e-09 3.8520882e-09 5.7833575e-09 -380.02009 0 Loop time of 0.503567 on 1 procs for 502 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.019087076 -380.020092073 -380.020092073 Force two-norm initial, final = 0.556799 7.11873e-12 Force max component initial, final = 0.402641 5.05145e-12 Final line search alpha, max atom move = 1 5.05145e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42883 | 0.42883 | 0.42883 | 0.0 | 85.16 Neigh | 0.020914 | 0.020914 | 0.020914 | 0.0 | 4.15 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 2.75 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.08 Other | | 0.03944 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457229 -379.91142 -379.91142 24.669701 -381.98545 14.021052 441.9735 -379.91142 0 457300 -379.91268 -379.91268 -2.540299 -3.1013404 -6.9939462 2.4743896 -379.91268 0 457400 -379.91269 -379.91269 0.52236121 0.30386033 -0.44160007 1.7048234 -379.91269 0 457500 -379.91269 -379.91269 0.64409391 1.0839472 1.0402415 -0.19190698 -379.91269 0 457600 -379.91269 -379.91269 -0.023047863 -0.15555919 0.065951774 0.020463826 -379.91269 0 457700 -379.91269 -379.91269 0.00012672549 -0.00077908329 0.00031310621 0.00084615355 -379.91269 0 457800 -379.91269 -379.91269 8.6089043e-08 -2.3078055e-07 -2.2960353e-07 7.1865121e-07 -379.91269 0 457900 -379.91269 -379.91269 -3.6133422e-09 5.729111e-09 -1.3158606e-08 -3.4105321e-09 -379.91269 0 457939 -379.91269 -379.91269 2.0940299e-09 -1.2603697e-09 1.5392216e-09 6.0032378e-09 -379.91269 0 Loop time of 0.768446 on 1 procs for 710 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 = -379.911419948 -379.912691988 -379.912691988 Force two-norm initial, final = 0.524894 5.60437e-12 Force max component initial, final = 0.386125 5.24376e-12 Final line search alpha, max atom move = 1 5.24376e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63828 | 0.63828 | 0.63828 | 0.0 | 83.06 Neigh | 0.022497 | 0.022497 | 0.022497 | 0.0 | 2.93 Comm | 0.029189 | 0.029189 | 0.029189 | 0.0 | 3.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.07762 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457939 -379.81135 -379.81135 70.758806 -231.06396 -0.44522209 443.7856 -379.81135 0 458000 -379.81268 -379.81268 -2.9591814 -9.810133 13.69375 -12.761161 -379.81268 0 458100 -379.81271 -379.81271 -0.43559321 -3.3416831 1.0406224 0.99428106 -379.81271 0 458200 -379.81271 -379.81271 0.66163017 0.67259278 0.17369953 1.1385982 -379.81271 0 458300 -379.81271 -379.81271 0.02860379 0.0084909934 -0.023114238 0.10043461 -379.81271 0 458400 -379.81271 -379.81271 -0.0022594303 -0.0038572417 0.00055886258 -0.0034799117 -379.81271 0 458500 -379.81271 -379.81271 6.5054579e-07 1.1127221e-06 5.6828693e-07 2.7062833e-07 -379.81271 0 458600 -379.81271 -379.81271 -1.1395338e-08 3.1627585e-08 -3.5835184e-08 -2.9978417e-08 -379.81271 0 458641 -379.81271 -379.81271 1.505565e-09 4.0855376e-09 -4.8099383e-10 9.1215133e-10 -379.81271 0 Loop time of 0.753175 on 1 procs for 702 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 = -379.811350089 -379.812713714 -379.812713714 Force two-norm initial, final = 0.454876 6.93197e-12 Force max component initial, final = 0.387729 3.5703e-12 Final line search alpha, max atom move = 1 3.5703e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63779 | 0.63779 | 0.63779 | 0.0 | 84.68 Neigh | 0.0301 | 0.0301 | 0.0301 | 0.0 | 4.00 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 2.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.09 Other | | 0.06319 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 57 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 : 458641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458641 -379.72743 -379.72743 80.437162 -170.68797 9.8982656 402.10119 -379.72743 0 458700 -379.72851 -379.72851 -16.678609 -6.3690644 -30.542714 -13.12405 -379.72851 0 458800 -379.72854 -379.72854 -2.9981313 -4.1347845 -2.3452656 -2.5143437 -379.72854 0 458900 -379.72854 -379.72854 -0.97389506 -0.75082163 -1.2590022 -0.91186139 -379.72854 0 459000 -379.72854 -379.72854 -1.2587637 -1.5246752 -0.67569888 -1.575917 -379.72854 0 459100 -379.72854 -379.72854 -0.0010349088 -0.00087770648 -0.00020723483 -0.0020197852 -379.72854 0 459200 -379.72854 -379.72854 -0.00011961682 -0.00010263555 -8.9333926e-05 -0.00016688097 -379.72854 0 459300 -379.72854 -379.72854 -3.5067224e-06 -2.0356288e-06 -4.3684843e-06 -4.1160542e-06 -379.72854 0 459400 -379.72854 -379.72854 1.2105115e-08 6.5838314e-07 2.5049402e-07 -8.7256181e-07 -379.72854 0 459500 -379.72854 -379.72854 -5.8052651e-09 9.0424028e-09 -1.2543224e-08 -1.3914975e-08 -379.72854 0 459541 -379.72854 -379.72854 -8.765839e-10 -2.226523e-09 4.5109249e-09 -4.9141536e-09 -379.72854 0 Loop time of 0.889945 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.727428383 -379.728537794 -379.728537794 Force two-norm initial, final = 0.397414 6.5173e-12 Force max component initial, final = 0.351347 4.29354e-12 Final line search alpha, max atom move = 1 4.29354e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76244 | 0.76244 | 0.76244 | 0.0 | 85.67 Neigh | 0.022294 | 0.022294 | 0.022294 | 0.0 | 2.51 Comm | 0.025642 | 0.025642 | 0.025642 | 0.0 | 2.88 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.09 Other | | 0.07855 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459541 -379.66262 -379.66262 10.51729 -291.37539 20.975625 301.95163 -379.66262 0 459600 -379.66318 -379.66318 17.323435 -3.217501 -8.8050549 63.99286 -379.66318 0 459700 -379.66319 -379.66319 -1.7801097 -1.4833387 -2.1839504 -1.6730399 -379.66319 0 459800 -379.66319 -379.66319 -0.21667161 -0.27926741 -0.47881066 0.10806323 -379.66319 0 459900 -379.66319 -379.66319 0.0013564166 0.0080424137 0.0013282529 -0.0053014169 -379.66319 0 460000 -379.66319 -379.66319 0.0011209368 0.0016689881 0.0053941291 -0.003700307 -379.66319 0 460100 -379.66319 -379.66319 7.5800257e-06 -2.0796303e-05 5.255953e-05 -9.0231499e-06 -379.66319 0 460200 -379.66319 -379.66319 3.5795133e-08 1.7142849e-07 -1.1990552e-07 5.5862424e-08 -379.66319 0 460273 -379.66319 -379.66319 -3.2718812e-09 -3.9126013e-09 -1.3486907e-09 -4.5543516e-09 -379.66319 0 Loop time of 0.686885 on 1 procs for 732 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.662618911 -379.663191958 -379.663191958 Force two-norm initial, final = 0.37454 6.45397e-12 Force max component initial, final = 0.26387 3.9795e-12 Final line search alpha, max atom move = 1 3.9795e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58561 | 0.58561 | 0.58561 | 0.0 | 85.26 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 3.22 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 2.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.05855 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460273 -379.61733 -379.61733 -10.933852 -287.35829 26.747434 227.8093 -379.61733 0 460300 -379.61756 -379.61756 -10.406053 -20.060779 -13.175053 2.0176735 -379.61756 0 460400 -379.61759 -379.61759 -1.7861891 -2.6071477 0.24964128 -3.001061 -379.61759 0 460500 -379.61759 -379.61759 0.81079369 -1.8321412 2.2714382 1.9930841 -379.61759 0 460600 -379.61759 -379.61759 0.44714527 0.25249002 1.5574558 -0.46850999 -379.61759 0 460700 -379.61759 -379.61759 0.0013546512 0.0017348567 0.00051445521 0.0018146415 -379.61759 0 460800 -379.61759 -379.61759 2.7582841e-05 3.9382174e-05 3.2997972e-05 1.0368377e-05 -379.61759 0 460900 -379.61759 -379.61759 3.17185e-07 3.2938822e-07 2.0909832e-07 4.1306845e-07 -379.61759 0 461000 -379.61759 -379.61759 1.9245383e-07 2.1544745e-07 1.7526351e-07 1.8665052e-07 -379.61759 0 461072 -379.61759 -379.61759 2.3261572e-08 4.2117385e-08 1.3622078e-08 1.4045255e-08 -379.61759 0 Loop time of 0.802652 on 1 procs for 799 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.617327058 -379.617588278 -379.617588278 Force two-norm initial, final = 0.324245 4.07643e-11 Force max component initial, final = 0.251132 3.68149e-11 Final line search alpha, max atom move = 1 3.68149e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69616 | 0.69616 | 0.69616 | 0.0 | 86.73 Neigh | 0.012748 | 0.012748 | 0.012748 | 0.0 | 1.59 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 2.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.10 Other | | 0.07048 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461072 -379.59438 -379.59438 29.30825 -120.69935 23.13754 185.48656 -379.59438 0 461100 -379.59448 -379.59448 -4.8317161 -3.5532352 -9.5611365 -1.3807766 -379.59448 0 461200 -379.59449 -379.59449 -0.0054763128 0.08115275 -0.12691123 0.029329542 -379.59449 0 461300 -379.59449 -379.59449 0.15476118 0.22566275 0.061342669 0.17727812 -379.59449 0 461387 -379.59449 -379.59449 -0.0049587931 -0.0065327551 0.0065257041 -0.014869328 -379.59449 0 Loop time of 0.307067 on 1 procs for 315 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 = -379.594379006 -379.594493469 -379.594493469 Force two-norm initial, final = 0.195935 1.55245e-05 Force max component initial, final = 0.162108 1.29944e-05 Final line search alpha, max atom move = 1 1.29944e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25275 | 0.25275 | 0.25275 | 0.0 | 82.31 Neigh | 0.019718 | 0.019718 | 0.019718 | 0.0 | 6.42 Comm | 0.0092096 | 0.0092096 | 0.0092096 | 0.0 | 3.00 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.09 Other | | 0.02505 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461387 -379.59607 -379.59607 75.927942 80.571534 13.371249 133.84104 -379.59607 0 461400 -379.59609 -379.59609 -5.8214014 -2.6700877 -9.0277052 -5.7664112 -379.59609 0 461500 -379.59611 -379.59611 -0.30507028 -0.38781797 -0.14274755 -0.38464531 -379.59611 0 461600 -379.59611 -379.59611 0.027254396 -0.11410512 0.053393457 0.14247485 -379.59611 0 461700 -379.59611 -379.59611 -0.09278094 -0.14890248 -0.073899432 -0.055540909 -379.59611 0 461709 -379.59611 -379.59611 -0.11718405 -0.15765102 -0.061047866 -0.13285328 -379.59611 0 Loop time of 0.307715 on 1 procs for 322 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596066844 -379.596105728 -379.596105728 Force two-norm initial, final = 0.137745 0.000211507 Force max component initial, final = 0.116978 0.000137792 Final line search alpha, max atom move = 1 0.000137792 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26639 | 0.26639 | 0.26639 | 0.0 | 86.57 Neigh | 0.0061195 | 0.0061195 | 0.0061195 | 0.0 | 1.99 Comm | 0.0085452 | 0.0085452 | 0.0085452 | 0.0 | 2.78 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.10 Other | | 0.02628 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461709 -379.62245 -379.62245 95.127489 234.18896 9.972396 41.221107 -379.62245 0 461800 -379.62251 -379.62251 -5.2130106 -3.0584817 -5.1026665 -7.4778837 -379.62251 0 461900 -379.62251 -379.62251 0.44742629 0.070449339 0.65577097 0.61605856 -379.62251 0 462000 -379.62251 -379.62251 0.94949841 1.2063203 0.70989002 0.93228487 -379.62251 0 462100 -379.62251 -379.62251 0.0017957756 -0.038270796 -0.052722175 0.096380297 -379.62251 0 462200 -379.62251 -379.62251 1.214972e-06 5.299597e-06 -1.3510878e-06 -3.0359332e-07 -379.62251 0 462300 -379.62251 -379.62251 -1.1568169e-06 -6.1383253e-07 -2.1666461e-06 -6.8997221e-07 -379.62251 0 462400 -379.62251 -379.62251 -1.5825277e-08 -3.9876197e-08 -7.9288274e-09 3.2919277e-10 -379.62251 0 462490 -379.62251 -379.62251 -5.2682222e-09 -2.4534462e-09 -2.5765112e-09 -1.0774709e-08 -379.62251 0 Loop time of 0.748095 on 1 procs for 781 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 = -379.622445122 -379.622507169 -379.622507169 Force two-norm initial, final = 0.209974 1.0009e-11 Force max component initial, final = 0.204695 9.41835e-12 Final line search alpha, max atom move = 1 9.41835e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65622 | 0.65622 | 0.65622 | 0.0 | 87.72 Neigh | 0.0060701 | 0.0060701 | 0.0060701 | 0.0 | 0.81 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 2.74 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.09 Other | | 0.06445 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 462490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462490 -379.67246 -379.67246 38.023779 226.05552 12.599497 -124.58368 -379.67246 0 462500 -379.67278 -379.67278 -9.7581881 17.275 -42.68275 -3.8668143 -379.67278 0 462600 -379.67286 -379.67286 1.4718696 3.1106682 -2.3310542 3.6359948 -379.67286 0 462700 -379.67286 -379.67286 1.1530619 1.3202014 0.85903102 1.2799534 -379.67286 0 462800 -379.67286 -379.67286 0.018256299 -0.093317619 0.020062738 0.12802378 -379.67286 0 462900 -379.67286 -379.67286 0.00026847621 -0.00065028381 0.0030268848 -0.0015711723 -379.67286 0 463000 -379.67286 -379.67286 2.9902719e-06 -6.4015793e-05 7.3210946e-05 -2.2433709e-07 -379.67286 0 463100 -379.67286 -379.67286 -4.6591836e-08 -5.5874164e-08 -1.0525823e-07 2.1356887e-08 -379.67286 0 463132 -379.67286 -379.67286 -6.1093441e-09 -7.9977249e-09 -4.0174334e-09 -6.3128741e-09 -379.67286 0 Loop time of 0.683609 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672461809 -379.67285978 -379.67285978 Force two-norm initial, final = 0.234489 1.10819e-11 Force max component initial, final = 0.197595 6.98969e-12 Final line search alpha, max atom move = 1 6.98969e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57288 | 0.57288 | 0.57288 | 0.0 | 83.80 Neigh | 0.033054 | 0.033054 | 0.033054 | 0.0 | 4.84 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 2.90 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.05705 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463132 -379.74669 -379.74669 -76.002671 92.928832 13.575051 -334.5119 -379.74669 0 463200 -379.74791 -379.74791 -35.301547 -26.830815 -49.015877 -30.057948 -379.74791 0 463300 -379.74798 -379.74798 -0.51133142 -7.2254498 -1.6857798 7.3772354 -379.74798 0 463400 -379.74798 -379.74798 -0.12171905 0.13178415 0.41646024 -0.91340153 -379.74798 0 463500 -379.74798 -379.74798 0.10954631 1.2038042 -0.39475625 -0.48040899 -379.74798 0 463600 -379.74798 -379.74798 0.0096870484 0.012581442 0.0065958442 0.0098838592 -379.74798 0 463700 -379.74798 -379.74798 -0.0006098891 -0.00028871317 -0.00083041155 -0.00071054257 -379.74798 0 463800 -379.74798 -379.74798 4.5430594e-05 2.4363692e-05 5.7103281e-05 5.4824808e-05 -379.74798 0 463900 -379.74798 -379.74798 -7.1594392e-08 2.0032154e-07 -3.6656281e-07 -4.8541904e-08 -379.74798 0 464000 -379.74798 -379.74798 -7.0778453e-09 -5.1178728e-09 -2.0454825e-08 4.339162e-09 -379.74798 0 464013 -379.74798 -379.74798 3.9332935e-10 4.3544982e-10 3.2259156e-09 -2.4813774e-09 -379.74798 0 Loop time of 0.928495 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.746689988 -379.747976725 -379.747976725 Force two-norm initial, final = 0.32166 4.03191e-12 Force max component initial, final = 0.29238 2.81895e-12 Final line search alpha, max atom move = 1 2.81895e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77621 | 0.77621 | 0.77621 | 0.0 | 83.60 Neigh | 0.047763 | 0.047763 | 0.047763 | 0.0 | 5.14 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 2.88 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.07685 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 464013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464013 -379.84416 -379.84416 -95.107584 158.76195 8.4048363 -452.48954 -379.84416 0 464100 -379.84599 -379.84599 9.4602338 1.3451028 15.25232 11.783279 -379.84599 0 464200 -379.84601 -379.84601 0.93854519 -2.5596434 -0.30724733 5.6825263 -379.84601 0 464300 -379.84601 -379.84601 -0.64337548 -0.56277715 -0.62291671 -0.74443258 -379.84601 0 464400 -379.84601 -379.84601 -0.11227405 -0.086101267 -0.14097755 -0.10974333 -379.84601 0 464500 -379.84601 -379.84601 0.0160512 0.015572072 0.01825076 0.014330769 -379.84601 0 464579 -379.84601 -379.84601 -0.00033316523 -0.00081919467 -0.00039418516 0.00021388414 -379.84601 0 Loop time of 0.59823 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.844164697 -379.846008855 -379.846008855 Force two-norm initial, final = 0.438186 8.69307e-07 Force max component initial, final = 0.395417 7.15637e-07 Final line search alpha, max atom move = 1 7.15637e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49268 | 0.49268 | 0.49268 | 0.0 | 82.36 Neigh | 0.038647 | 0.038647 | 0.038647 | 0.0 | 6.46 Comm | 0.017674 | 0.017674 | 0.017674 | 0.0 | 2.95 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.0486 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464579 -379.95647 -379.95647 -38.609009 356.7755 -16.851959 -455.75057 -379.95647 0 464600 -379.9579 -379.9579 -28.176894 6.3758746 -11.30539 -79.601165 -379.9579 0 464700 -379.95811 -379.95811 0.77481356 3.5744234 3.1198896 -4.3698723 -379.95811 0 464800 -379.95812 -379.95812 0.76101786 1.9274179 0.58751648 -0.23188084 -379.95812 0 464900 -379.95812 -379.95812 -0.54670745 -0.99693855 -0.81126868 0.16808489 -379.95812 0 465000 -379.95812 -379.95812 -0.24314791 -0.1378797 -0.29991621 -0.29164783 -379.95812 0 465100 -379.95812 -379.95812 -0.010404489 -0.011795568 -0.0036996966 -0.015718202 -379.95812 0 465200 -379.95812 -379.95812 -4.3821343e-05 -0.0001827311 -5.3810673e-05 0.00010507774 -379.95812 0 465300 -379.95812 -379.95812 1.0202926e-07 4.2344368e-06 -5.4666126e-05 5.0737777e-05 -379.95812 0 465400 -379.95812 -379.95812 1.9138377e-09 1.2684047e-08 2.3375051e-09 -9.2800388e-09 -379.95812 0 465500 -379.95812 -379.95812 -3.0205776e-09 -2.1593207e-09 -5.6438405e-09 -1.2585716e-09 -379.95812 0 465532 -379.95812 -379.95812 -2.085872e-10 -7.8741737e-10 3.9913058e-10 -2.374748e-10 -379.95812 0 Loop time of 0.957206 on 1 procs for 953 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 = -379.95647284 -379.958116181 -379.958116181 Force two-norm initial, final = 0.521105 1.97673e-12 Force max component initial, final = 0.398178 6.87679e-13 Final line search alpha, max atom move = 1 6.87679e-13 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81626 | 0.81626 | 0.81626 | 0.0 | 85.28 Neigh | 0.032919 | 0.032919 | 0.032919 | 0.0 | 3.44 Comm | 0.02708 | 0.02708 | 0.02708 | 0.0 | 2.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.07988 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 465532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465532 -380.07056 -380.07056 19.19175 495.33829 -58.069842 -379.6932 -380.07056 0 465600 -380.07162 -380.07162 7.3551159 15.964088 8.2186911 -2.1174312 -380.07162 0 465700 -380.07164 -380.07164 -0.082099195 -0.20174555 -0.092706605 0.04815457 -380.07164 0 465800 -380.07164 -380.07164 0.021635749 0.032368105 0.02780687 0.0047322721 -380.07164 0 465900 -380.07164 -380.07164 -0.0011709357 -0.0011156755 -0.0012361017 -0.0011610298 -380.07164 0 466000 -380.07164 -380.07164 -1.0777408e-07 -5.9829416e-08 -1.5422915e-07 -1.0926367e-07 -380.07164 0 466051 -380.07164 -380.07164 6.1176989e-09 5.0720684e-08 -2.0909496e-09 -3.0276637e-08 -380.07164 0 Loop time of 0.544879 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.070556417 -380.071640778 -380.071640778 Force two-norm initial, final = 0.557409 6.0325e-11 Force max component initial, final = 0.432707 4.42897e-11 Final line search alpha, max atom move = 1 4.42897e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45341 | 0.45341 | 0.45341 | 0.0 | 83.21 Neigh | 0.030161 | 0.030161 | 0.030161 | 0.0 | 5.54 Comm | 0.015918 | 0.015918 | 0.015918 | 0.0 | 2.92 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.09 Other | | 0.04475 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 466051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466051 -380.17498 -380.17498 35.609238 462.55037 -98.837502 -256.88515 -380.17498 0 466100 -380.17548 -380.17548 0.11676212 -0.3792829 -1.7493416 2.4789108 -380.17548 0 466200 -380.17549 -380.17549 0.84745993 -0.6575117 0.91219422 2.2876973 -380.17549 0 466300 -380.17549 -380.17549 -0.39892443 -0.29621026 0.70928106 -1.6098441 -380.17549 0 466400 -380.17549 -380.17549 -0.0019909061 -0.0048237062 -0.013247582 0.01209857 -380.17549 0 466500 -380.17549 -380.17549 4.4212035e-05 4.8563733e-05 2.3498755e-05 6.0573618e-05 -380.17549 0 466600 -380.17549 -380.17549 -1.6581381e-09 -1.0491933e-09 -3.0146877e-09 -9.105332e-10 -380.17549 0 466700 -380.17549 -380.17549 1.1262959e-08 -3.3025717e-08 2.394532e-08 4.2869275e-08 -380.17549 0 466800 -380.17549 -380.17549 -7.1535026e-09 -8.2846049e-09 -9.6662981e-09 -3.5096049e-09 -380.17549 0 466803 -380.17549 -380.17549 -2.1864913e-09 -1.3556447e-09 -1.3231972e-09 -3.8806321e-09 -380.17549 0 Loop time of 0.750073 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.174977207 -380.175486874 -380.175486874 Force two-norm initial, final = 0.47559 4.02912e-12 Force max component initial, final = 0.404045 3.39037e-12 Final line search alpha, max atom move = 1 3.39037e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64265 | 0.64265 | 0.64265 | 0.0 | 85.68 Neigh | 0.023375 | 0.023375 | 0.023375 | 0.0 | 3.12 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 2.78 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.06228 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466803 -380.2627 -380.2627 46.545771 384.15195 -104.61888 -139.89575 -380.2627 0 466900 -380.26287 -380.26287 6.4391211 13.819698 9.2962182 -3.7985533 -380.26287 0 467000 -380.26287 -380.26287 -0.1129023 0.41013849 0.54448272 -1.2933281 -380.26287 0 467100 -380.26287 -380.26287 -0.18763548 -0.018835261 0.61163703 -1.1557082 -380.26287 0 467200 -380.26287 -380.26287 -0.04210088 -0.21148561 0.22878481 -0.14360184 -380.26287 0 467300 -380.26287 -380.26287 -2.4126854e-05 -0.00054751994 -0.00033094223 0.00080608161 -380.26287 0 467400 -380.26287 -380.26287 0.00095960359 0.0012773673 0.00090032321 0.00070112026 -380.26287 0 467423 -380.26287 -380.26287 -0.0002286337 -0.0015518397 -0.00079316716 0.0016591058 -380.26287 0 Loop time of 0.630037 on 1 procs for 620 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 = -380.262697462 -380.262869948 -380.262869948 Force two-norm initial, final = 0.370495 2.11397e-06 Force max component initial, final = 0.335562 1.44943e-06 Final line search alpha, max atom move = 1 1.44943e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52948 | 0.52948 | 0.52948 | 0.0 | 84.04 Neigh | 0.030138 | 0.030138 | 0.030138 | 0.0 | 4.78 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.90 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.05147 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 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 : 467423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467423 -380.33093 -380.33093 45.922422 316.42434 -71.101651 -107.55542 -380.33093 0 467500 -380.33101 -380.33101 0.84938953 0.32745492 2.005241 0.21547269 -380.33101 0 467600 -380.33101 -380.33101 0.48894625 0.81074979 1.0787413 -0.42265239 -380.33101 0 467700 -380.33101 -380.33101 0.03356601 -0.00028814235 -0.0034954241 0.1044816 -380.33101 0 467800 -380.33101 -380.33101 -5.0847448e-06 1.3379641e-05 -5.8987327e-05 3.0353452e-05 -380.33101 0 467900 -380.33101 -380.33101 -6.7575745e-08 4.4340671e-08 -6.221679e-07 3.751e-07 -380.33101 0 467971 -380.33101 -380.33101 6.5699744e-09 2.9425214e-09 9.0244312e-09 7.7429706e-09 -380.33101 0 Loop time of 0.544406 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.330928522 -380.331010072 -380.331010072 Force two-norm initial, final = 0.299059 1.18564e-11 Force max component initial, final = 0.276405 7.88411e-12 Final line search alpha, max atom move = 1 7.88411e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47099 | 0.47099 | 0.47099 | 0.0 | 86.51 Neigh | 0.012293 | 0.012293 | 0.012293 | 0.0 | 2.26 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 2.76 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.09 Other | | 0.04551 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467971 -380.37998 -380.37998 22.62793 220.36237 -21.990249 -130.48833 -380.37998 0 468000 -380.38004 -380.38004 -6.4581182 -8.4935881 -8.7819108 -2.0988558 -380.38004 0 468100 -380.38005 -380.38005 -0.56363348 0.6170031 -0.61889417 -1.6890094 -380.38005 0 468200 -380.38005 -380.38005 0.55517449 -0.76802148 1.5678078 0.86573714 -380.38005 0 468300 -380.38005 -380.38005 -0.15878059 0.017739999 0.3630551 -0.85713689 -380.38005 0 468400 -380.38005 -380.38005 -0.044280254 -0.05986249 -0.009437065 -0.063541207 -380.38005 0 468500 -380.38005 -380.38005 -0.00060488066 -0.00037007652 -0.00077633758 -0.00066822786 -380.38005 0 468600 -380.38005 -380.38005 -1.061082e-05 -1.9197056e-05 -1.1633263e-05 -1.0021416e-06 -380.38005 0 468700 -380.38005 -380.38005 1.6067129e-08 2.4835773e-08 7.9340649e-09 1.5431549e-08 -380.38005 0 468718 -380.38005 -380.38005 -2.0480252e-09 4.3906754e-09 -2.974414e-08 1.9209389e-08 -380.38005 0 Loop time of 0.728074 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379979175 -380.380050587 -380.380050587 Force two-norm initial, final = 0.225141 3.19663e-11 Force max component initial, final = 0.192496 2.59843e-11 Final line search alpha, max atom move = 1 2.59843e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64104 | 0.64104 | 0.64104 | 0.0 | 88.05 Neigh | 0.0053349 | 0.0053349 | 0.0053349 | 0.0 | 0.73 Comm | 0.019556 | 0.019556 | 0.019556 | 0.0 | 2.69 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.06132 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 468718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468718 -380.41066 -380.41066 -1.785619 97.803303 32.722213 -135.88237 -380.41066 0 468800 -380.41073 -380.41073 1.3388725 5.0160334 4.7170161 -5.7164321 -380.41073 0 468900 -380.41073 -380.41073 0.24990527 0.21572765 0.31205507 0.22193309 -380.41073 0 469000 -380.41073 -380.41073 -0.0074109622 -0.0055830034 -0.014590252 -0.0020596313 -380.41073 0 469100 -380.41073 -380.41073 1.691764e-06 -5.703404e-05 7.0125064e-05 -8.0157319e-06 -380.41073 0 469200 -380.41073 -380.41073 5.5069053e-06 5.2496295e-06 5.7851005e-06 5.4859859e-06 -380.41073 0 469233 -380.41073 -380.41073 -3.5570972e-07 -6.3411913e-07 -1.9748805e-07 -2.3552197e-07 -380.41073 0 Loop time of 0.535119 on 1 procs for 515 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410663617 -380.41072792 -380.41072792 Force two-norm initial, final = 0.149993 6.1717e-10 Force max component initial, final = 0.118699 5.53879e-10 Final line search alpha, max atom move = 1 5.53879e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46172 | 0.46172 | 0.46172 | 0.0 | 86.28 Neigh | 0.011546 | 0.011546 | 0.011546 | 0.0 | 2.16 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 2.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04637 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469233 -380.42302 -380.42302 -8.4717852 -21.176194 91.602758 -95.84192 -380.42302 0 469300 -380.42306 -380.42306 -0.080263495 0.22504892 0.20728022 -0.67311962 -380.42306 0 469400 -380.42306 -380.42306 -0.0040387798 -0.48908559 0.10501186 0.37195739 -380.42306 0 469500 -380.42306 -380.42306 -0.027803818 0.022891007 0.10931394 -0.2156164 -380.42306 0 469600 -380.42306 -380.42306 0.037021419 0.069262557 -0.033969331 0.075771031 -380.42306 0 469700 -380.42306 -380.42306 0.00019913175 2.0119569e-05 -0.00039254729 0.00096982296 -380.42306 0 469800 -380.42306 -380.42306 2.8989967e-07 6.4713171e-07 -2.0621303e-06 2.2846976e-06 -380.42306 0 469900 -380.42306 -380.42306 2.624212e-09 8.4346927e-10 3.581494e-10 6.6710172e-09 -380.42306 0 470000 -380.42306 -380.42306 -6.0506967e-09 -5.483725e-09 -6.1829262e-09 -6.485439e-09 -380.42306 0 470043 -380.42306 -380.42306 8.5865475e-10 -4.6991356e-09 2.0888542e-09 5.1862457e-09 -380.42306 0 Loop time of 0.799696 on 1 procs for 810 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 = -380.423021985 -380.423059757 -380.423059757 Force two-norm initial, final = 0.118092 6.62651e-12 Force max component initial, final = 0.0837206 4.53055e-12 Final line search alpha, max atom move = 1 4.53055e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69783 | 0.69783 | 0.69783 | 0.0 | 87.26 Neigh | 0.010974 | 0.010974 | 0.010974 | 0.0 | 1.37 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.74 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.06804 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 470043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470043 -380.41645 -380.41645 -4.073853 -133.88502 149.4985 -27.835043 -380.41645 0 470100 -380.41647 -380.41647 -0.16149793 3.2548969 4.8410155 -8.5804063 -380.41647 0 470200 -380.41647 -380.41647 -0.98493547 -0.88726354 -1.3719122 -0.69563069 -380.41647 0 470300 -380.41647 -380.41647 0.062519889 0.24636286 0.214924 -0.2737272 -380.41647 0 470400 -380.41647 -380.41647 -0.054727493 -0.047808315 -0.046623312 -0.069750854 -380.41647 0 470500 -380.41647 -380.41647 -0.00078832179 -0.00073158672 -0.00088904684 -0.00074433179 -380.41647 0 470600 -380.41647 -380.41647 -2.8355773e-07 -9.9412907e-07 4.9020586e-07 -3.4674997e-07 -380.41647 0 470700 -380.41647 -380.41647 -6.7038524e-09 -4.0859349e-09 -2.4969994e-08 8.9443721e-09 -380.41647 0 470708 -380.41647 -380.41647 -5.6153199e-09 2.132053e-08 -5.2479544e-09 -3.2918535e-08 -380.41647 0 Loop time of 0.644711 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416449052 -380.416471838 -380.416471838 Force two-norm initial, final = 0.177169 3.51982e-11 Force max component initial, final = 0.130589 2.87551e-11 Final line search alpha, max atom move = 1 2.87551e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56904 | 0.56904 | 0.56904 | 0.0 | 88.26 Neigh | 0.003737 | 0.003737 | 0.003737 | 0.0 | 0.58 Comm | 0.016997 | 0.016997 | 0.016997 | 0.0 | 2.64 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.05423 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 470708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470708 -380.38983 -380.38983 10.735039 -217.87043 194.1441 55.931452 -380.38983 0 470800 -380.38987 -380.38987 -1.7010555 -0.90913572 -2.4744373 -1.7195934 -380.38987 0 470900 -380.38987 -380.38987 -1.8248715 -1.0829155 -2.8127603 -1.5789385 -380.38987 0 471000 -380.38987 -380.38987 -0.33480366 -0.22457862 -0.42749941 -0.35233294 -380.38987 0 471100 -380.38987 -380.38987 0.12491885 1.3426734 -0.27042215 -0.69749475 -380.38987 0 471200 -380.38987 -380.38987 0.0017605859 0.0033727783 0.0020617687 -0.00015278942 -380.38987 0 471300 -380.38987 -380.38987 -9.2549886e-05 -0.00027509255 0.0007300949 -0.000732652 -380.38987 0 471400 -380.38987 -380.38987 -2.9577354e-06 -2.8765115e-06 -2.8401791e-06 -3.1565157e-06 -380.38987 0 471500 -380.38987 -380.38987 -9.9768646e-08 -7.4493742e-08 -1.1325478e-07 -1.1155742e-07 -380.38987 0 471564 -380.38987 -380.38987 4.6481941e-09 9.6036616e-09 -2.2659981e-09 6.6069188e-09 -380.38987 0 Loop time of 0.828007 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389831886 -380.38987231 -380.38987231 Force two-norm initial, final = 0.259651 1.1787e-11 Force max component initial, final = 0.190311 8.3904e-12 Final line search alpha, max atom move = 1 8.3904e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73252 | 0.73252 | 0.73252 | 0.0 | 88.47 Neigh | 0.001986 | 0.001986 | 0.001986 | 0.0 | 0.24 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 2.66 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.07054 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 471564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471564 -380.34195 -380.34195 31.645589 -268.71773 214.35258 149.30192 -380.34195 0 471600 -380.34204 -380.34204 17.134346 7.8296895 26.709061 16.864288 -380.34204 0 471700 -380.34204 -380.34204 0.072591037 0.04898983 0.14001177 0.028771507 -380.34204 0 471800 -380.34204 -380.34204 -0.011712248 -0.0074903387 0.0042219308 -0.031868337 -380.34204 0 471900 -380.34204 -380.34204 -0.00014840912 -0.0005446536 0.00045546454 -0.00035603829 -380.34204 0 471967 -380.34204 -380.34204 1.3882369e-07 7.1688798e-06 6.8716095e-06 -1.3624018e-05 -380.34204 0 Loop time of 0.385741 on 1 procs for 403 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 = -380.341946264 -380.342042765 -380.342042765 Force two-norm initial, final = 0.327866 2.48351e-08 Force max component initial, final = 0.234728 1.19001e-08 Final line search alpha, max atom move = 1 1.19001e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33471 | 0.33471 | 0.33471 | 0.0 | 86.77 Neigh | 0.0083573 | 0.0083573 | 0.0083573 | 0.0 | 2.17 Comm | 0.010568 | 0.010568 | 0.010568 | 0.0 | 2.74 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Other | | 0.03169 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471967 -380.27316 -380.27316 35.254942 -331.95638 188.61169 249.10952 -380.27316 0 472000 -380.27337 -380.27337 -3.0326335 -7.7375784 -5.4222399 4.0619177 -380.27337 0 472100 -380.27339 -380.27339 -0.11143057 -2.6400309 0.0088358232 2.2969033 -380.27339 0 472200 -380.27339 -380.27339 -0.017414539 -0.011535046 -0.020641593 -0.020066977 -380.27339 0 472300 -380.27339 -380.27339 -0.0012774075 -0.0014913195 -0.0008537169 -0.0014871861 -380.27339 0 472400 -380.27339 -380.27339 4.9523478e-08 5.7985245e-07 8.5944544e-07 -1.2907275e-06 -380.27339 0 472469 -380.27339 -380.27339 4.3156269e-09 -1.0526986e-09 -1.1895528e-09 1.5189132e-08 -380.27339 0 Loop time of 0.529745 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.273160222 -380.273387724 -380.273387724 Force two-norm initial, final = 0.400041 1.98819e-11 Force max component initial, final = 0.289975 1.32668e-11 Final line search alpha, max atom move = 1 1.32668e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44136 | 0.44136 | 0.44136 | 0.0 | 83.32 Neigh | 0.028719 | 0.028719 | 0.028719 | 0.0 | 5.42 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 2.91 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04366 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 472469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472469 -380.18729 -380.18729 0.58267834 -441.12534 97.425873 345.4475 -380.18729 0 472500 -380.18775 -380.18775 13.029698 16.085409 6.7350201 16.268666 -380.18775 0 472600 -380.18778 -380.18778 -7.9942237 -8.8365338 -7.5312561 -7.6148813 -380.18778 0 472700 -380.18778 -380.18778 -0.046267218 -0.16583811 -0.44861836 0.47565481 -380.18778 0 472800 -380.18778 -380.18778 0.0019611321 -0.029522004 0.0074863568 0.027919043 -380.18778 0 472900 -380.18778 -380.18778 -2.4804907e-05 -1.7448542e-05 -3.1703239e-05 -2.526294e-05 -380.18778 0 473000 -380.18778 -380.18778 2.0923197e-09 -2.4392375e-09 5.249093e-09 3.4671035e-09 -380.18778 0 473096 -380.18778 -380.18778 7.3403418e-09 7.7672449e-09 4.971221e-09 9.2825595e-09 -380.18778 0 Loop time of 0.627354 on 1 procs for 627 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 = -380.187290197 -380.187780577 -380.187780577 Force two-norm initial, final = 0.500988 1.15399e-11 Force max component initial, final = 0.385348 8.10732e-12 Final line search alpha, max atom move = 1 8.10732e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54135 | 0.54135 | 0.54135 | 0.0 | 86.29 Neigh | 0.014762 | 0.014762 | 0.014762 | 0.0 | 2.35 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 2.77 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05319 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473096 -380.09139 -380.09139 -18.614791 -481.1882 9.3565718 415.98725 -380.09139 0 473100 -380.09171 -380.09171 284.32914 257.52314 599.0895 -3.6252188 -380.09171 0 473200 -380.0922 -380.0922 4.948439 2.833913 6.4021821 5.6092218 -380.0922 0 473300 -380.09221 -380.09221 0.66324606 0.60845779 0.80949253 0.57178785 -380.09221 0 473400 -380.09221 -380.09221 0.44139044 0.91542197 0.96973529 -0.56098596 -380.09221 0 473500 -380.09221 -380.09221 0.016731615 0.1823802 -0.039335455 -0.092849899 -380.09221 0 473600 -380.09221 -380.09221 0.00049686958 0.0053648986 -0.0021958246 -0.0016784652 -380.09221 0 473680 -380.09221 -380.09221 0.00010215682 9.0351953e-05 9.8853179e-05 0.00011726532 -380.09221 0 Loop time of 0.613669 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.091387008 -380.092209493 -380.092209493 Force two-norm initial, final = 0.563131 1.84745e-07 Force max component initial, final = 0.420347 1.02415e-07 Final line search alpha, max atom move = 1 1.02415e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 82.88 Neigh | 0.037579 | 0.037579 | 0.037579 | 0.0 | 6.12 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04908 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 72 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 : 473680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473680 -379.99491 -379.99491 31.238793 -343.99829 -10.818107 448.53278 -379.99491 0 473700 -379.9959 -379.9959 -4.5319286 4.4962999 -3.0488804 -15.043205 -379.9959 0 473800 -379.99599 -379.99599 4.6018237 3.6885828 9.9463518 0.1705364 -379.99599 0 473900 -379.99599 -379.99599 -0.28421487 -0.50589229 -0.66386686 0.31711453 -379.99599 0 474000 -379.99599 -379.99599 0.047392446 0.025756071 0.32969936 -0.21327809 -379.99599 0 474100 -379.99599 -379.99599 -0.00028468857 -0.00017911667 -0.00034020069 -0.00033474835 -379.99599 0 474200 -379.99599 -379.99599 3.7550551e-08 6.8909478e-08 -9.8831694e-08 1.4257387e-07 -379.99599 0 474300 -379.99599 -379.99599 -3.3979111e-09 -3.6663144e-09 -8.5759307e-09 2.0485119e-09 -379.99599 0 474309 -379.99599 -379.99599 1.6349459e-09 5.8010972e-10 2.6200657e-09 1.7046622e-09 -379.99599 0 Loop time of 0.672464 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.994907656 -379.99598927 -379.99598927 Force two-norm initial, final = 0.506118 3.03359e-12 Force max component initial, final = 0.391821 2.28885e-12 Final line search alpha, max atom move = 1 2.28885e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5685 | 0.5685 | 0.5685 | 0.0 | 84.54 Neigh | 0.027887 | 0.027887 | 0.027887 | 0.0 | 4.15 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 2.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05618 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 474309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474309 -379.9077 -379.9077 80.183845 -192.89794 3.4052053 430.04427 -379.9077 0 474400 -379.90879 -379.90879 -1.1902821 6.8248991 -5.8185759 -4.5771696 -379.90879 0 474500 -379.9088 -379.9088 -0.71048815 -2.2228744 -2.332271 2.4236809 -379.9088 0 474600 -379.9088 -379.9088 0.41968833 -0.49419005 -1.2425274 2.9957825 -379.9088 0 474700 -379.9088 -379.9088 0.41232847 1.4199241 -0.057941526 -0.12499721 -379.9088 0 474800 -379.9088 -379.9088 -0.13299536 -0.15238934 -0.12809465 -0.1185021 -379.9088 0 474900 -379.9088 -379.9088 0.0048140441 -0.0030767579 0.00012252422 0.017396366 -379.9088 0 475000 -379.9088 -379.9088 8.1297935e-05 -0.00014684468 0.0018615327 -0.0014707942 -379.9088 0 475100 -379.9088 -379.9088 3.9957813e-09 1.3058995e-08 -1.1318032e-08 1.0246381e-08 -379.9088 0 475197 -379.9088 -379.9088 -4.1317106e-08 -4.0683358e-08 -1.8125132e-08 -6.5142827e-08 -379.9088 0 Loop time of 0.896479 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907701551 -379.908798444 -379.908798444 Force two-norm initial, final = 0.427055 6.92768e-11 Force max component initial, final = 0.375687 5.69026e-11 Final line search alpha, max atom move = 1 5.69026e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77532 | 0.77532 | 0.77532 | 0.0 | 86.48 Neigh | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.16 Comm | 0.024747 | 0.024747 | 0.024747 | 0.0 | 2.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07603 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475197 -379.83618 -379.83618 46.75939 -220.30884 19.558584 341.02842 -379.83618 0 475200 -379.83627 -379.83627 -4.0633917 53.86784 -258.24322 192.1852 -379.83627 0 475300 -379.8369 -379.8369 -0.69253127 1.9801709 -0.97533448 -3.0824302 -379.8369 0 475400 -379.8369 -379.8369 -0.030317421 -0.2310885 0.22869883 -0.088562599 -379.8369 0 475500 -379.8369 -379.8369 0.0072688804 -0.016797087 0.048051668 -0.0094479402 -379.8369 0 475600 -379.8369 -379.8369 0.0012633275 0.011142405 0.010067451 -0.017419874 -379.8369 0 475700 -379.8369 -379.8369 -1.2307516e-06 -2.5406563e-06 -2.8832123e-06 1.7316139e-06 -379.8369 0 475800 -379.8369 -379.8369 -3.5751029e-08 -3.4372688e-08 -2.9405703e-08 -4.3474697e-08 -379.8369 0 475886 -379.8369 -379.8369 2.5322144e-09 2.8820066e-09 2.1111425e-09 2.603494e-09 -379.8369 0 Loop time of 0.688729 on 1 procs for 689 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 = -379.836179327 -379.836897959 -379.836897959 Force two-norm initial, final = 0.366421 4.52684e-12 Force max component initial, final = 0.29795 2.5184e-12 Final line search alpha, max atom move = 1 2.5184e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59331 | 0.59331 | 0.59331 | 0.0 | 86.15 Neigh | 0.017655 | 0.017655 | 0.017655 | 0.0 | 2.56 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 2.76 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.05794 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 475886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475886 -379.78176 -379.78176 -22.318671 -316.66316 24.302783 225.40436 -379.78176 0 475900 -379.78202 -379.78202 -1.0635196 19.514768 -12.267802 -10.437524 -379.78202 0 476000 -379.78206 -379.78206 -0.32521001 5.7635772 2.7657388 -9.5049461 -379.78206 0 476100 -379.78207 -379.78207 -0.63583094 -0.89597751 -0.80818398 -0.20333133 -379.78207 0 476200 -379.78207 -379.78207 -0.1007077 -0.15870802 -0.12125438 -0.022160686 -379.78207 0 476300 -379.78207 -379.78207 4.4704852e-05 0.00017622142 0.00016671584 -0.0002088227 -379.78207 0 476400 -379.78207 -379.78207 -4.8774791e-07 -7.7287246e-07 -1.524692e-07 -5.3790208e-07 -379.78207 0 476500 -379.78207 -379.78207 1.236249e-08 1.4629139e-08 -1.0747481e-08 3.3205812e-08 -379.78207 0 476600 -379.78207 -379.78207 3.0367548e-11 7.8306789e-09 -3.5623811e-09 -4.1771951e-09 -379.78207 0 476621 -379.78207 -379.78207 -2.2967701e-09 -2.7372456e-09 -1.8603828e-09 -2.2926819e-09 -379.78207 0 Loop time of 0.740144 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.781761329 -379.782068124 -379.782068124 Force two-norm initial, final = 0.34464 3.96769e-12 Force max component initial, final = 0.27668 2.39207e-12 Final line search alpha, max atom move = 1 2.39207e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64236 | 0.64236 | 0.64236 | 0.0 | 86.79 Neigh | 0.012804 | 0.012804 | 0.012804 | 0.0 | 1.73 Comm | 0.020578 | 0.020578 | 0.020578 | 0.0 | 2.78 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.09 Other | | 0.06357 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 476621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476621 -379.74663 -379.74663 -16.309681 -223.00258 19.014475 155.05906 -379.74663 0 476700 -379.74674 -379.74674 -5.6023536 -3.5657279 -6.6347457 -6.6065873 -379.74674 0 476800 -379.74675 -379.74675 0.67924691 0.54995495 1.200164 0.28762178 -379.74675 0 476900 -379.74675 -379.74675 0.05826724 0.025581686 0.092799594 0.056420441 -379.74675 0 477000 -379.74675 -379.74675 5.7412082e-07 0.0039236335 0.0014480534 -0.0053699645 -379.74675 0 477004 -379.74675 -379.74675 -2.6647621e-06 -1.7024432e-07 1.3922485e-05 -2.1746527e-05 -379.74675 0 Loop time of 0.387708 on 1 procs for 383 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.74663144 -379.746745472 -379.746745472 Force two-norm initial, final = 0.239703 5.84094e-07 Force max component initial, final = 0.194847 1.32917e-07 Final line search alpha, max atom move = 1 1.32917e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33703 | 0.33703 | 0.33703 | 0.0 | 86.93 Neigh | 0.0057261 | 0.0057261 | 0.0057261 | 0.0 | 1.48 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 2.78 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.09 Other | | 0.03375 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 477004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477004 -379.73405 -379.73405 21.111161 -40.189881 3.742564 99.780799 -379.73405 0 477100 -379.73408 -379.73408 1.1394761 1.9731386 0.72166822 0.72362152 -379.73408 0 477200 -379.73408 -379.73408 -1.1955166 -1.3579769 -0.77763944 -1.4509335 -379.73408 0 477300 -379.73408 -379.73408 0.12921867 0.2004455 0.26502369 -0.077813168 -379.73408 0 477400 -379.73408 -379.73408 -0.0062310309 -0.026153131 0.0063017259 0.0011583127 -379.73408 0 477500 -379.73408 -379.73408 -2.5276786e-06 -5.6748108e-06 -1.7894675e-07 -1.7292784e-06 -379.73408 0 477600 -379.73408 -379.73408 -3.8166619e-09 6.7452965e-09 5.9677558e-10 -1.8792058e-08 -379.73408 0 477698 -379.73408 -379.73408 3.7572114e-09 1.1614964e-08 -3.4847241e-09 3.1413943e-09 -379.73408 0 Loop time of 0.668207 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.734052767 -379.734077281 -379.734077281 Force two-norm initial, final = 0.0947202 1.1184e-11 Force max component initial, final = 0.0871834 1.01491e-11 Final line search alpha, max atom move = 1 1.01491e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58602 | 0.58602 | 0.58602 | 0.0 | 87.70 Neigh | 0.0043569 | 0.0043569 | 0.0043569 | 0.0 | 0.65 Comm | 0.018448 | 0.018448 | 0.018448 | 0.0 | 2.76 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05862 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477698 -379.74548 -379.74548 54.206862 141.71456 -9.720652 30.626676 -379.74548 0 477700 -379.74549 -379.74549 -6.3557205 -13.446913 -5.9540379 0.33378963 -379.74549 0 477800 -379.74551 -379.74551 -0.6073945 -1.9192776 0.10894933 -0.011855284 -379.74551 0 477900 -379.74551 -379.74551 -0.041022152 -0.010590471 -0.033354171 -0.079121814 -379.74551 0 477955 -379.74551 -379.74551 0.0023041272 0.0035910588 0.0053070354 -0.0019857127 -379.74551 0 Loop time of 0.244009 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.745484676 -379.745511704 -379.745511704 Force two-norm initial, final = 0.128527 7.98903e-06 Force max component initial, final = 0.123826 4.63743e-06 Final line search alpha, max atom move = 1 4.63743e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21367 | 0.21367 | 0.21367 | 0.0 | 87.57 Neigh | 0.0021389 | 0.0021389 | 0.0021389 | 0.0 | 0.88 Comm | 0.006757 | 0.006757 | 0.006757 | 0.0 | 2.77 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.10 Other | | 0.02114 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 477955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477955 -379.78037 -379.78037 46.456963 231.91067 -12.047081 -80.492703 -379.78037 0 478000 -379.78056 -379.78056 -3.5283447 -9.4692188 -6.2800658 5.1642504 -379.78056 0 478100 -379.78057 -379.78057 -0.53710181 2.5203941 -0.12326672 -4.0084328 -379.78057 0 478200 -379.78057 -379.78057 0.047612939 0.0948533 0.10323167 -0.055246154 -379.78057 0 478300 -379.78057 -379.78057 0.35475025 0.42943187 0.31161863 0.32320025 -379.78057 0 478400 -379.78057 -379.78057 0.00020392009 -7.6705983e-05 0.0001798753 0.00050859097 -379.78057 0 478500 -379.78057 -379.78057 1.4239246e-05 7.3844874e-05 -7.2677016e-05 4.154988e-05 -379.78057 0 478600 -379.78057 -379.78057 -3.8026578e-06 -3.5337378e-06 -3.7288161e-06 -4.1454194e-06 -379.78057 0 478700 -379.78057 -379.78057 -2.337107e-08 -2.717262e-08 -2.6229881e-08 -1.671071e-08 -379.78057 0 478770 -379.78057 -379.78057 1.0616353e-08 1.8007292e-08 4.5602421e-09 9.2815251e-09 -379.78057 0 Loop time of 0.775298 on 1 procs for 815 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 = -379.780370869 -379.780565539 -379.780565539 Force two-norm initial, final = 0.219782 1.97482e-11 Force max component initial, final = 0.202642 1.57326e-11 Final line search alpha, max atom move = 1 1.57326e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6731 | 0.6731 | 0.6731 | 0.0 | 86.82 Neigh | 0.014728 | 0.014728 | 0.014728 | 0.0 | 1.90 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 2.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.10 Other | | 0.06506 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478770 -379.83825 -379.83825 -39.109787 140.89625 -6.2207194 -252.00489 -379.83825 0 478800 -379.83896 -379.83896 -4.4810962 -18.287465 26.42542 -21.581244 -379.83896 0 478900 -379.83901 -379.83901 0.39115312 -1.9099139 -1.4120513 4.4954246 -379.83901 0 479000 -379.83901 -379.83901 -2.2190425 -3.9644123 -2.7084521 0.015736791 -379.83901 0 479100 -379.83902 -379.83902 -2.0160839 -2.0541463 -2.3975473 -1.5965582 -379.83902 0 479200 -379.83902 -379.83902 0.050009305 -0.0012470084 0.21096845 -0.059693529 -379.83902 0 479300 -379.83902 -379.83902 0.023592041 0.0050469253 0.028201986 0.037527211 -379.83902 0 479400 -379.83902 -379.83902 0.0030323043 0.0024538878 0.0020265789 0.0046164463 -379.83902 0 479500 -379.83902 -379.83902 3.612802e-06 1.4080202e-05 5.8338004e-06 -9.0755968e-06 -379.83902 0 479600 -379.83902 -379.83902 3.7541261e-08 2.1851467e-08 -8.4350285e-10 9.1615817e-08 -379.83902 0 479697 -379.83902 -379.83902 -4.7124635e-10 -1.0183048e-09 -8.1246912e-10 4.1703488e-10 -379.83902 0 Loop time of 0.919645 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.838252858 -379.839015917 -379.839015917 Force two-norm initial, final = 0.266315 2.3985e-12 Force max component initial, final = 0.220197 8.89607e-13 Final line search alpha, max atom move = 1 8.89607e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7978 | 0.7978 | 0.7978 | 0.0 | 86.75 Neigh | 0.014824 | 0.014824 | 0.014824 | 0.0 | 1.61 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.80 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.08017 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 479697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479697 -379.91889 -379.91889 -76.765791 139.98427 6.6640364 -376.94568 -379.91889 0 479700 -379.91907 -379.91907 23.489293 -464.47783 154.70464 380.24106 -379.91907 0 479800 -379.9202 -379.9202 0.29536373 -6.3293191 15.377828 -8.162418 -379.9202 0 479900 -379.92021 -379.92021 2.1152278 1.9127073 4.7074104 -0.27443432 -379.92021 0 480000 -379.92021 -379.92021 0.90015917 0.15805182 2.007511 0.53491474 -379.92021 0 480100 -379.92021 -379.92021 0.4368298 0.67131697 0.2318039 0.40736853 -379.92021 0 480200 -379.92021 -379.92021 -8.4246882e-05 -0.00016611419 -1.7829354e-05 -6.8797105e-05 -379.92021 0 480300 -379.92021 -379.92021 7.5275685e-06 4.4464782e-05 -4.7299215e-05 2.5417139e-05 -379.92021 0 480400 -379.92021 -379.92021 1.6121222e-07 1.8781729e-07 1.8750261e-07 1.0831675e-07 -379.92021 0 480500 -379.92021 -379.92021 1.8323441e-07 1.4281026e-07 1.8309831e-07 2.2379467e-07 -379.92021 0 480527 -379.92021 -379.92021 2.6758747e-09 -8.1728975e-10 1.4808204e-09 7.3640935e-09 -379.92021 0 Loop time of 0.811203 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.918890544 -379.920207655 -379.920207655 Force two-norm initial, final = 0.368137 1.63847e-11 Force max component initial, final = 0.329324 6.4344e-12 Final line search alpha, max atom move = 1 6.4344e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69111 | 0.69111 | 0.69111 | 0.0 | 85.20 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 3.21 Comm | 0.02354 | 0.02354 | 0.02354 | 0.0 | 2.90 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.06958 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 54 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 : 480527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480527 -380.01609 -380.01609 -7.6817134 340.88193 15.639627 -379.5667 -380.01609 0 480600 -380.01723 -380.01723 4.5790549 -5.7684031 -2.0010852 21.506653 -380.01723 0 480700 -380.01727 -380.01727 -7.0210415 -5.2987723 -9.8585599 -5.9057922 -380.01727 0 480800 -380.01727 -380.01727 0.24316719 0.38567723 0.19044019 0.15338415 -380.01727 0 480900 -380.01727 -380.01727 0.01860271 -0.029452191 0.0077703788 0.077489943 -380.01727 0 481000 -380.01727 -380.01727 -1.9165761e-05 -7.8917567e-05 3.1528125e-05 -1.0107842e-05 -380.01727 0 481073 -380.01727 -380.01727 -3.102161e-09 -2.8064268e-08 2.8057562e-09 1.5952029e-08 -380.01727 0 Loop time of 0.573202 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.016091431 -380.017273084 -380.017273084 Force two-norm initial, final = 0.45818 4.96539e-11 Force max component initial, final = 0.331554 2.45064e-11 Final line search alpha, max atom move = 1 2.45064e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46508 | 0.46508 | 0.46508 | 0.0 | 81.14 Neigh | 0.042993 | 0.042993 | 0.042993 | 0.0 | 7.50 Comm | 0.017391 | 0.017391 | 0.017391 | 0.0 | 3.03 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.0471 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481073 -380.11796 -380.11796 71.256301 524.07396 -9.1681834 -301.13687 -380.11796 0 481100 -380.11863 -380.11863 81.596422 102.25429 52.843621 89.691359 -380.11863 0 481200 -380.11867 -380.11867 3.8165897 3.7389301 3.2894821 4.4213567 -380.11867 0 481300 -380.11867 -380.11867 -0.070866572 -0.13621013 -0.1856924 0.10930281 -380.11867 0 481400 -380.11867 -380.11867 0.012826767 -0.0012974082 0.080378404 -0.040600693 -380.11867 0 481500 -380.11867 -380.11867 0.0012190835 0.0019162029 0.0017394522 1.5955186e-06 -380.11867 0 481600 -380.11867 -380.11867 6.9395557e-09 -7.0585142e-09 3.3332099e-08 -5.4549176e-09 -380.11867 0 481618 -380.11867 -380.11867 -3.3943393e-09 1.714708e-07 1.4865854e-07 -3.3031235e-07 -380.11867 0 Loop time of 0.540223 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.11795765 -380.118672699 -380.118672699 Force two-norm initial, final = 0.534327 3.5657e-10 Force max component initial, final = 0.457734 2.88567e-10 Final line search alpha, max atom move = 1 2.88567e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46234 | 0.46234 | 0.46234 | 0.0 | 85.58 Neigh | 0.014528 | 0.014528 | 0.014528 | 0.0 | 2.69 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.86 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.09 Other | | 0.04726 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 35 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 : 481618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481618 -380.21271 -380.21271 73.163154 509.78406 -95.974968 -194.31963 -380.21271 0 481700 -380.21303 -380.21303 -7.4247272 -7.1337602 -11.794313 -3.3461084 -380.21303 0 481800 -380.21303 -380.21303 -3.8600859 -5.7417439 -2.5456764 -3.2928374 -380.21303 0 481900 -380.21303 -380.21303 -2.0172004 -3.132188 -1.7502814 -1.1691317 -380.21303 0 482000 -380.21303 -380.21303 -0.30908723 -0.43418501 -0.82702664 0.33394995 -380.21303 0 482100 -380.21303 -380.21303 -0.000342939 0.00024193985 -0.00027625228 -0.00099450458 -380.21303 0 482200 -380.21303 -380.21303 5.8749366e-05 0.00063929848 -2.8746393e-05 -0.00043430399 -380.21303 0 482300 -380.21303 -380.21303 4.0482625e-06 6.9681904e-06 -1.1628598e-06 6.3394569e-06 -380.21303 0 482400 -380.21303 -380.21303 -7.4743531e-07 -1.1214712e-06 -6.8121944e-07 -4.3961527e-07 -380.21303 0 482474 -380.21303 -380.21303 9.4301367e-10 7.459024e-10 1.2381519e-09 8.4498669e-10 -380.21303 0 Loop time of 0.818978 on 1 procs for 856 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 = -380.212706025 -380.21303055 -380.21303055 Force two-norm initial, final = 0.486639 2.61152e-12 Force max component initial, final = 0.445251 1.08162e-12 Final line search alpha, max atom move = 1 1.08162e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71165 | 0.71165 | 0.71165 | 0.0 | 86.89 Neigh | 0.010179 | 0.010179 | 0.010179 | 0.0 | 1.24 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.83 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.07304 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 482474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482474 -380.29156 -380.29156 58.674965 426.12885 -169.04486 -81.059089 -380.29156 0 482500 -380.29167 -380.29167 1.9592892 -0.048039907 0.40560124 5.5203064 -380.29167 0 482600 -380.29167 -380.29167 0.43283858 0.089579712 -3.3256335 4.5345695 -380.29167 0 482700 -380.29168 -380.29168 -1.5908699 -1.4180067 -1.2131776 -2.1414254 -380.29168 0 482800 -380.29168 -380.29168 0.048042778 0.59181884 0.21247976 -0.66017026 -380.29168 0 482900 -380.29168 -380.29168 0.19424996 0.24756064 0.091487866 0.24370138 -380.29168 0 483000 -380.29168 -380.29168 0.0024125897 0.0024583399 0.002852648 0.0019267814 -380.29168 0 483100 -380.29168 -380.29168 9.648288e-06 5.6808875e-06 2.2033348e-05 1.2306288e-06 -380.29168 0 483102 -380.29168 -380.29168 -5.6585456e-05 4.7797837e-05 -8.5243943e-05 -0.00013231026 -380.29168 0 Loop time of 0.590659 on 1 procs for 628 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 = -380.291560461 -380.291675698 -380.291675698 Force two-norm initial, final = 0.407258 1.44672e-07 Force max component initial, final = 0.372196 1.15577e-07 Final line search alpha, max atom move = 1 1.15577e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51579 | 0.51579 | 0.51579 | 0.0 | 87.32 Neigh | 0.0055206 | 0.0055206 | 0.0055206 | 0.0 | 0.93 Comm | 0.016581 | 0.016581 | 0.016581 | 0.0 | 2.81 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.05202 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483102 -380.34979 -380.34979 56.137586 361.45569 -177.57724 -15.465698 -380.34979 0 483200 -380.34985 -380.34985 0.24660834 -1.4347158 0.55374933 1.6207915 -380.34985 0 483300 -380.34985 -380.34985 0.18321598 0.60226292 0.22858134 -0.28119633 -380.34985 0 483343 -380.34985 -380.34985 -0.016736301 -0.027445886 -0.0026167395 -0.020146278 -380.34985 0 Loop time of 0.218358 on 1 procs for 241 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 = -380.349790009 -380.349845146 -380.349845146 Force two-norm initial, final = 0.352045 3.403e-05 Force max component initial, final = 0.315718 2.39679e-05 Final line search alpha, max atom move = 1 2.39679e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19039 | 0.19039 | 0.19039 | 0.0 | 87.19 Neigh | 0.0021725 | 0.0021725 | 0.0021725 | 0.0 | 0.99 Comm | 0.0062337 | 0.0062337 | 0.0062337 | 0.0 | 2.85 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.10 Other | | 0.01932 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 5 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 : 483343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483343 -380.38688 -380.38688 41.881293 285.47177 -147.34527 -12.482624 -380.38688 0 483400 -380.38691 -380.38691 -0.025455997 0.2986946 0.17350272 -0.54856531 -380.38691 0 483500 -380.38691 -380.38691 0.021650092 0.035034849 0.017344546 0.012570881 -380.38691 0 483600 -380.38691 -380.38691 2.2836173e-06 8.0258458e-06 -1.4736033e-05 1.3561039e-05 -380.38691 0 Loop time of 0.240037 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.386875507 -380.386911148 -380.386911148 Force two-norm initial, final = 0.280864 4.79799e-08 Force max component initial, final = 0.249358 1.28741e-08 Final line search alpha, max atom move = 1 1.28741e-08 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20883 | 0.20883 | 0.20883 | 0.0 | 87.00 Neigh | 0.0022984 | 0.0022984 | 0.0022984 | 0.0 | 0.96 Comm | 0.0068603 | 0.0068603 | 0.0068603 | 0.0 | 2.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.09 Other | | 0.02178 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 483600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483600 -380.40413 -380.40413 19.352234 178.03153 -98.074435 -21.900398 -380.40413 0 483700 -380.40415 -380.40415 -0.14920292 -0.21313324 -0.068004047 -0.16647148 -380.40415 0 483800 -380.40415 -380.40415 -0.0002487915 -3.9406719e-05 -0.00026257819 -0.0004443896 -380.40415 0 483900 -380.40415 -380.40415 -1.3453836e-05 5.2228928e-05 -7.9352133e-05 -1.3238304e-05 -380.40415 0 484000 -380.40415 -380.40415 -3.4560769e-08 -5.7201908e-10 -1.2845125e-07 2.534096e-08 -380.40415 0 484100 -380.40415 -380.40415 4.5628524e-08 2.2053337e-08 9.1830349e-08 2.3001885e-08 -380.40415 0 484183 -380.40415 -380.40415 1.2178996e-08 1.8932065e-08 -2.6347532e-09 2.0239677e-08 -380.40415 0 Loop time of 0.535599 on 1 procs for 583 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 = -380.404134491 -380.404150033 -380.404150033 Force two-norm initial, final = 0.178658 2.45772e-11 Force max component initial, final = 0.155514 1.76804e-11 Final line search alpha, max atom move = 1 1.76804e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46994 | 0.46994 | 0.46994 | 0.0 | 87.74 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.15 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 2.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.10 Other | | 0.0491 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 484183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484183 -380.40274 -380.40274 6.4098857 57.938652 -38.453617 -0.25537809 -380.40274 0 484200 -380.40274 -380.40274 1.6068793 4.3166586 0.019154305 0.48482498 -380.40274 0 484300 -380.40274 -380.40274 -0.76554928 -1.3386573 -0.15461495 -0.80337562 -380.40274 0 484400 -380.40274 -380.40274 -0.005526119 -0.068107949 0.059960812 -0.0084312201 -380.40274 0 484500 -380.40274 -380.40274 -0.00063735379 -0.0013990059 0.0018568244 -0.0023698798 -380.40274 0 484600 -380.40274 -380.40274 -5.3100653e-07 -2.5948316e-05 -2.2207651e-05 4.6562948e-05 -380.40274 0 484700 -380.40274 -380.40274 -4.6096001e-11 1.296469e-09 4.0563274e-09 -5.4910844e-09 -380.40274 0 484753 -380.40274 -380.40274 3.9986456e-10 2.3347543e-09 1.821829e-09 -2.9569896e-09 -380.40274 0 Loop time of 0.514569 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402737291 -380.402741845 -380.402741845 Force two-norm initial, final = 0.0610746 5.90843e-12 Force max component initial, final = 0.0506112 2.58304e-12 Final line search alpha, max atom move = 1 2.58304e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45028 | 0.45028 | 0.45028 | 0.0 | 87.51 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.37 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 2.87 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.11 Other | | 0.04694 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 484753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484753 -380.38329 -380.38329 0.88344134 -61.63156 20.832039 43.449845 -380.38329 0 484800 -380.3833 -380.3833 -5.3689436 1.4149234 -9.8988894 -7.6228647 -380.3833 0 484900 -380.3833 -380.3833 0.30962323 1.6363447 -0.3685077 -0.33896733 -380.3833 0 485000 -380.3833 -380.3833 -1.0912053 -0.60258758 -1.6377754 -1.0332529 -380.3833 0 485100 -380.3833 -380.3833 0.42139439 0.54539568 0.26839907 0.45038841 -380.3833 0 485200 -380.3833 -380.3833 0.0046929968 0.0086403149 0.021000581 -0.015561905 -380.3833 0 485300 -380.3833 -380.3833 0.00015480772 0.00024744236 -6.3816868e-05 0.00028079767 -380.3833 0 485400 -380.3833 -380.3833 1.1689814e-07 3.6424846e-07 -1.1771773e-07 1.0416369e-07 -380.3833 0 485500 -380.3833 -380.3833 1.0287564e-08 5.6402327e-08 -1.8470139e-08 -7.0694944e-09 -380.3833 0 485534 -380.3833 -380.3833 1.8576549e-08 1.7347843e-08 1.6314777e-08 2.2067026e-08 -380.3833 0 Loop time of 0.703232 on 1 procs for 781 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 = -380.383288578 -380.383301308 -380.383301308 Force two-norm initial, final = 0.0689724 3.75115e-11 Force max component initial, final = 0.0538375 1.92759e-11 Final line search alpha, max atom move = 1 1.92759e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61476 | 0.61476 | 0.61476 | 0.0 | 87.42 Neigh | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.28 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.90 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.06524 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 485534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485534 -380.34579 -380.34579 0.67933475 -170.31377 75.084284 97.267488 -380.34579 0 485600 -380.34583 -380.34583 1.533658 1.0583431 2.3507776 1.1918531 -380.34583 0 485700 -380.34583 -380.34583 -1.5279224 -1.26486 -0.93110375 -2.3878035 -380.34583 0 485800 -380.34583 -380.34583 0.20985447 0.67166055 0.42127298 -0.46337013 -380.34583 0 485900 -380.34583 -380.34583 0.017710108 0.052719277 -0.014119811 0.01453086 -380.34583 0 486000 -380.34583 -380.34583 -2.6804129e-05 0.00058591123 -0.00062125199 -4.5071626e-05 -380.34583 0 486099 -380.34583 -380.34583 7.7033303e-08 5.3981894e-08 1.0198575e-07 7.5132267e-08 -380.34583 0 Loop time of 0.502755 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.345787911 -380.345832598 -380.345832598 Force two-norm initial, final = 0.184046 1.62563e-10 Force max component initial, final = 0.148776 8.90828e-11 Final line search alpha, max atom move = 1 8.90828e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4354 | 0.4354 | 0.4354 | 0.0 | 86.60 Neigh | 0.0064759 | 0.0064759 | 0.0064759 | 0.0 | 1.29 Comm | 0.014714 | 0.014714 | 0.014714 | 0.0 | 2.93 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.10 Other | | 0.04556 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 486099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486099 -380.28954 -380.28954 15.959103 -239.60027 119.9162 167.56138 -380.28954 0 486100 -380.28957 -380.28957 -33.520019 -41.60328 1.9783094 -60.935087 -380.28957 0 486200 -380.28965 -380.28965 -0.65481925 -0.27899351 -1.082283 -0.60318123 -380.28965 0 486300 -380.28965 -380.28965 -0.077423066 -0.43659051 0.067575927 0.13674538 -380.28965 0 486400 -380.28965 -380.28965 -0.014535838 0.12307421 -0.17370768 0.0070259549 -380.28965 0 486500 -380.28965 -380.28965 1.1924717e-06 -0.0017167526 0.0027092784 -0.00098894838 -380.28965 0 486506 -380.28965 -380.28965 0.00024424367 0.00031789919 0.00011986345 0.00029496839 -380.28965 0 Loop time of 0.398723 on 1 procs for 407 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 = -380.289535545 -380.289649351 -380.289649351 Force two-norm initial, final = 0.277301 9.05481e-07 Force max component initial, final = 0.209303 2.77758e-07 Final line search alpha, max atom move = 1 2.77758e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33501 | 0.33501 | 0.33501 | 0.0 | 84.02 Neigh | 0.015158 | 0.015158 | 0.015158 | 0.0 | 3.80 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 3.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.10 Other | | 0.03606 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486506 -380.21419 -380.21419 37.379893 -292.15375 142.7797 261.51373 -380.21419 0 486600 -380.21447 -380.21447 -0.015045239 4.780701 -3.2796718 -1.5461649 -380.21447 0 486700 -380.21447 -380.21447 -2.2356742 -2.3756636 -4.6738726 0.34251376 -380.21447 0 486800 -380.21447 -380.21447 -0.76530423 -1.6297502 0.58656592 -1.2527284 -380.21447 0 486900 -380.21447 -380.21447 -0.1625996 -0.22403786 -0.10363918 -0.16012175 -380.21447 0 487000 -380.21447 -380.21447 -0.0032221435 -0.0054974973 0.00024995943 -0.0044188926 -380.21447 0 487100 -380.21447 -380.21447 -0.00024870314 -0.00045566353 0.0002153912 -0.0005058371 -380.21447 0 487200 -380.21447 -380.21447 -1.9997639e-05 2.224187e-05 -2.4842823e-05 -5.7391963e-05 -380.21447 0 487207 -380.21447 -380.21447 9.565226e-05 5.6040242e-05 0.0001561596 7.4756938e-05 -380.21447 0 Loop time of 0.657724 on 1 procs for 701 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 = -380.214191103 -380.214472684 -380.214472684 Force two-norm initial, final = 0.367783 1.78337e-07 Force max component initial, final = 0.255215 1.36402e-07 Final line search alpha, max atom move = 1 1.36402e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56542 | 0.56542 | 0.56542 | 0.0 | 85.97 Neigh | 0.012139 | 0.012139 | 0.012139 | 0.0 | 1.85 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 2.93 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.06008 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487207 -380.1529 -380.1529 7.7824831 15.154198 -275.98644 284.17969 -380.1529 0 487300 -380.15324 -380.15324 -7.8118398 -2.7762433 -6.5378472 -14.121429 -380.15324 0 487400 -380.15324 -380.15324 -4.6871327 0.15199137 -9.8217943 -4.3915952 -380.15324 0 487500 -380.15324 -380.15324 0.025611625 0.15487301 -0.15303351 0.074995379 -380.15324 0 487600 -380.15324 -380.15324 0.038388039 0.032520368 0.036119826 0.046523924 -380.15324 0 487700 -380.15324 -380.15324 -1.0600015e-05 4.9277272e-06 -3.8441528e-06 -3.288362e-05 -380.15324 0 487800 -380.15324 -380.15324 7.0082567e-08 1.5974915e-07 -8.3163501e-07 8.8213356e-07 -380.15324 0 487900 -380.15324 -380.15324 -5.7843905e-08 -5.327693e-08 -1.2077761e-07 5.228261e-10 -380.15324 0 487982 -380.15324 -380.15324 -6.1635622e-09 -6.3988803e-09 -7.2210067e-09 -4.8707997e-09 -380.15324 0 Loop time of 0.723414 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.15289848 -380.153241803 -380.153241803 Force two-norm initial, final = 0.351358 1.15482e-11 Force max component initial, final = 0.248257 6.30936e-12 Final line search alpha, max atom move = 1 6.30936e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60936 | 0.60936 | 0.60936 | 0.0 | 84.23 Neigh | 0.02702 | 0.02702 | 0.02702 | 0.0 | 3.74 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 3.01 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.11 Other | | 0.06429 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487982 -380.05019 -380.05019 16.171152 -415.57205 79.191504 384.894 -380.05019 0 488000 -380.05095 -380.05095 29.703907 15.776743 18.065143 55.269836 -380.05095 0 488100 -380.05103 -380.05103 -1.6744678 2.8804273 -3.9485943 -3.9552363 -380.05103 0 488200 -380.05103 -380.05103 0.26930698 -0.16342765 0.22598029 0.74536829 -380.05103 0 488300 -380.05103 -380.05103 0.15341594 0.16335782 -0.26177022 0.55866023 -380.05103 0 488400 -380.05103 -380.05103 0.011729725 0.025495101 -0.0085593726 0.018253446 -380.05103 0 488500 -380.05103 -380.05103 -4.2533126e-05 -4.2508551e-05 -5.3006297e-05 -3.2084531e-05 -380.05103 0 488600 -380.05103 -380.05103 -7.741399e-08 2.0005835e-07 3.5966779e-07 -7.9196811e-07 -380.05103 0 488700 -380.05103 -380.05103 -6.1878413e-09 -3.120745e-08 1.8255426e-09 1.0818384e-08 -380.05103 0 488771 -380.05103 -380.05103 -6.9273747e-09 -1.7005111e-08 -9.3530351e-10 -2.8417099e-09 -380.05103 0 Loop time of 0.729822 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.050189794 -380.05102888 -380.05102888 Force two-norm initial, final = 0.508969 1.54737e-11 Force max component initial, final = 0.363046 1.48606e-11 Final line search alpha, max atom move = 1 1.48606e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62017 | 0.62017 | 0.62017 | 0.0 | 84.98 Neigh | 0.022064 | 0.022064 | 0.022064 | 0.0 | 3.02 Comm | 0.021759 | 0.021759 | 0.021759 | 0.0 | 2.98 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.06497 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488771 -379.93751 -379.93751 26.120334 -437.86343 68.280266 447.94416 -379.93751 0 488800 -379.93875 -379.93875 -18.859848 -40.87754 -8.0718608 -7.6301439 -379.93875 0 488900 -379.93882 -379.93882 -8.3065319 -14.055704 -4.2565573 -6.6073349 -379.93882 0 489000 -379.93882 -379.93882 -0.27648356 -0.46219519 -0.64581398 0.27855848 -379.93882 0 489100 -379.93882 -379.93882 0.076793986 -0.019009489 -0.097319488 0.34671093 -379.93882 0 489200 -379.93882 -379.93882 0.0025874935 0.0024459951 0.0028036898 0.0025127956 -379.93882 0 489300 -379.93882 -379.93882 1.6542136e-06 1.7236413e-06 2.1558052e-06 1.0831943e-06 -379.93882 0 489400 -379.93882 -379.93882 -2.9041803e-08 -1.3562566e-08 -8.4105718e-08 1.0542874e-08 -379.93882 0 489447 -379.93882 -379.93882 4.6466645e-09 4.3947813e-09 5.0084167e-10 9.0443705e-09 -379.93882 0 Loop time of 0.662674 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.937508088 -379.938820393 -379.938820393 Force two-norm initial, final = 0.564321 1.2485e-11 Force max component initial, final = 0.391336 7.89997e-12 Final line search alpha, max atom move = 1 7.89997e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55004 | 0.55004 | 0.55004 | 0.0 | 83.00 Neigh | 0.034383 | 0.034383 | 0.034383 | 0.0 | 5.19 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 3.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.10 Other | | 0.05723 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489447 -379.82404 -379.82404 72.164429 -325.91565 61.452544 480.95639 -379.82404 0 489500 -379.82567 -379.82567 1.0738769 9.4415481 3.5445808 -9.7644981 -379.82567 0 489600 -379.8257 -379.8257 -0.21415351 -1.7688279 1.3726532 -0.24628579 -379.8257 0 489700 -379.8257 -379.8257 -1.1672538 -0.19328484 -1.3476206 -1.960856 -379.8257 0 489800 -379.8257 -379.8257 0.12995974 -0.78123176 1.3923798 -0.22126885 -379.8257 0 489900 -379.8257 -379.8257 -0.046699494 -0.071146583 0.014112689 -0.083064589 -379.8257 0 490000 -379.8257 -379.8257 -0.0047544404 -0.0065012066 -0.0041324035 -0.0036297111 -379.8257 0 490100 -379.8257 -379.8257 -1.1320277e-05 -9.3860145e-05 -0.00011458176 0.00017448107 -379.8257 0 490200 -379.8257 -379.8257 2.9457797e-07 4.7965906e-06 6.6587226e-06 -1.0571579e-05 -379.8257 0 490300 -379.8257 -379.8257 -9.2897025e-09 -2.6526148e-08 2.0340118e-09 -3.3769713e-09 -379.8257 0 490357 -379.8257 -379.8257 1.1517206e-09 2.426082e-09 8.785705e-10 1.505093e-10 -379.8257 0 Loop time of 0.813579 on 1 procs for 910 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 = -379.824039295 -379.825699642 -379.825699642 Force two-norm initial, final = 0.529245 2.61173e-12 Force max component initial, final = 0.420197 2.12028e-12 Final line search alpha, max atom move = 1 2.12028e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69556 | 0.69556 | 0.69556 | 0.0 | 85.49 Neigh | 0.022789 | 0.022789 | 0.022789 | 0.0 | 2.80 Comm | 0.023521 | 0.023521 | 0.023521 | 0.0 | 2.89 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.07078 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 490357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490357 -379.72054 -379.72054 109.67744 -192.19565 43.61503 477.61296 -379.72054 0 490400 -379.7222 -379.7222 2.0685215 -7.4889584 15.004757 -1.3102342 -379.7222 0 490500 -379.72223 -379.72223 -3.2161677 -3.8432335 -0.65317768 -5.1520919 -379.72223 0 490600 -379.72224 -379.72224 -0.37062451 -0.40990766 -1.1053775 0.40341161 -379.72224 0 490700 -379.72224 -379.72224 -3.1509894e-05 0.00026825977 0.00027769147 -0.00064048092 -379.72224 0 490800 -379.72224 -379.72224 -1.097859e-06 -2.1607377e-06 -2.6320807e-08 -1.1065185e-06 -379.72224 0 490834 -379.72224 -379.72224 5.2898706e-09 3.6570807e-08 1.8175608e-08 -3.8876803e-08 -379.72224 0 Loop time of 0.441131 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.720542325 -379.722241567 -379.722241567 Force two-norm initial, final = 0.472093 6.71327e-11 Force max component initial, final = 0.41732 3.39666e-11 Final line search alpha, max atom move = 1 3.39666e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36621 | 0.36621 | 0.36621 | 0.0 | 83.02 Neigh | 0.024113 | 0.024113 | 0.024113 | 0.0 | 5.47 Comm | 0.013376 | 0.013376 | 0.013376 | 0.0 | 3.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.09 Other | | 0.03693 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490834 -379.6352 -379.6352 100.84892 -163.92518 36.987686 429.48425 -379.6352 0 490900 -379.63651 -379.63651 -0.8798479 -15.627746 9.2289743 3.7592282 -379.63651 0 491000 -379.63652 -379.63652 0.15270154 0.40864799 0.22975911 -0.18030248 -379.63652 0 491100 -379.63652 -379.63652 -0.22077872 -0.25207444 -0.364345 -0.045916719 -379.63652 0 491200 -379.63652 -379.63652 0.003747222 0.012349921 0.015992538 -0.017100792 -379.63652 0 491300 -379.63652 -379.63652 -2.0649067e-06 -6.6994176e-07 3.0704725e-06 -8.5952509e-06 -379.63652 0 491348 -379.63652 -379.63652 6.1287414e-08 7.1297204e-08 4.8341563e-08 6.4223476e-08 -379.63652 0 Loop time of 0.454492 on 1 procs for 514 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 = -379.635198531 -379.636517229 -379.636517229 Force two-norm initial, final = 0.419476 1.03123e-10 Force max component initial, final = 0.375327 6.23224e-11 Final line search alpha, max atom move = 1 6.23224e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38123 | 0.38123 | 0.38123 | 0.0 | 83.88 Neigh | 0.022111 | 0.022111 | 0.022111 | 0.0 | 4.86 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 2.93 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.09 Other | | 0.03733 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 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 : 491348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491348 -379.57031 -379.57031 22.108535 -300.40209 37.473205 329.25449 -379.57031 0 491400 -379.57098 -379.57098 -2.533639 5.4776746 -7.0370804 -6.0415113 -379.57098 0 491500 -379.57099 -379.57099 -1.9659392 -2.3980158 -0.73574712 -2.7640546 -379.57099 0 491600 -379.57099 -379.57099 -0.55557814 -0.49188108 -0.09171705 -1.0831363 -379.57099 0 491700 -379.57099 -379.57099 0.37478531 0.31197873 -0.25367463 1.0660518 -379.57099 0 491800 -379.57099 -379.57099 0.19262573 0.57422616 0.11597794 -0.1123269 -379.57099 0 491900 -379.57099 -379.57099 -9.8228993e-05 0.00038766495 0.00063108631 -0.0013134382 -379.57099 0 492000 -379.57099 -379.57099 -0.00028020421 -0.00031335563 -0.0001636893 -0.0003635677 -379.57099 0 492100 -379.57099 -379.57099 2.5563455e-07 -2.7328357e-08 -4.7980757e-07 1.2740396e-06 -379.57099 0 492200 -379.57099 -379.57099 -6.4573241e-08 -3.2336089e-08 -1.8764814e-07 2.6264504e-08 -379.57099 0 492207 -379.57099 -379.57099 -9.2665357e-09 1.3034243e-08 -1.5256058e-08 -2.5577792e-08 -379.57099 0 Loop time of 0.757862 on 1 procs for 859 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 = -379.570313949 -379.570993942 -379.570993942 Force two-norm initial, final = 0.398322 3.41719e-11 Force max component initial, final = 0.287782 2.23535e-11 Final line search alpha, max atom move = 1 2.23535e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65651 | 0.65651 | 0.65651 | 0.0 | 86.63 Neigh | 0.014809 | 0.014809 | 0.014809 | 0.0 | 1.95 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 2.84 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06416 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492207 -379.52599 -379.52599 3.7331171 -286.09409 37.389142 259.9043 -379.52599 0 492300 -379.52632 -379.52632 3.3713407 4.1424404 6.2004848 -0.2289032 -379.52632 0 492400 -379.52632 -379.52632 0.19739422 -0.01694791 2.9499364 -2.3408059 -379.52632 0 492500 -379.52632 -379.52632 -1.046594 -0.039543465 -1.1550893 -1.9451493 -379.52632 0 492600 -379.52632 -379.52632 -0.040998904 -0.46252811 0.24714231 0.092389082 -379.52632 0 492700 -379.52632 -379.52632 -8.004343e-05 -0.00101423 0.00053108265 0.00024301704 -379.52632 0 492800 -379.52632 -379.52632 -1.2274285e-05 -1.991255e-05 -2.9725849e-06 -1.3937719e-05 -379.52632 0 492900 -379.52632 -379.52632 -6.7792112e-09 -2.6116652e-09 -4.7636653e-09 -1.2962303e-08 -379.52632 0 492965 -379.52632 -379.52632 2.771529e-09 1.0277835e-08 -2.7660052e-09 8.0275705e-10 -379.52632 0 Loop time of 0.68632 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.525992687 -379.52632345 -379.52632345 Force two-norm initial, final = 0.342469 1.01415e-11 Force max component initial, final = 0.25008 8.98609e-12 Final line search alpha, max atom move = 1 8.98609e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58706 | 0.58706 | 0.58706 | 0.0 | 85.54 Neigh | 0.022113 | 0.022113 | 0.022113 | 0.0 | 3.22 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 2.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.05663 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 492965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492965 -379.50499 -379.50499 47.190054 -107.25107 30.49294 218.32829 -379.50499 0 493000 -379.50514 -379.50514 -5.0923961 -3.9429046 -5.3941203 -5.9401636 -379.50514 0 493100 -379.50515 -379.50515 -0.35976032 -0.17065634 -0.56004222 -0.34858241 -379.50515 0 493200 -379.50515 -379.50515 -0.21880928 -0.20353054 -0.22185635 -0.23104095 -379.50515 0 493300 -379.50515 -379.50515 0.0051414524 0.01040086 -0.00097118168 0.0059946791 -379.50515 0 493400 -379.50515 -379.50515 2.8104427e-08 -1.9272921e-06 2.3328018e-06 -3.2119641e-07 -379.50515 0 493500 -379.50515 -379.50515 -1.7525992e-08 -1.7242567e-08 -2.5121604e-08 -1.0213806e-08 -379.50515 0 493531 -379.50515 -379.50515 3.0190217e-10 3.9747523e-09 1.4730988e-09 -4.5421446e-09 -379.50515 0 Loop time of 0.484645 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.504991768 -379.505153526 -379.505153526 Force two-norm initial, final = 0.215949 6.90432e-12 Force max component initial, final = 0.190856 3.97038e-12 Final line search alpha, max atom move = 1 3.97038e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41836 | 0.41836 | 0.41836 | 0.0 | 86.32 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 2.61 Comm | 0.013577 | 0.013577 | 0.013577 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03951 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 30 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 : 493531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493531 -379.50937 -379.50937 93.746544 103.03769 18.674361 159.52758 -379.50937 0 493600 -379.50943 -379.50943 0.71512962 -0.61858221 -2.8718246 5.6357957 -379.50943 0 493700 -379.50943 -379.50943 -0.4087581 0.24177425 -1.3593454 -0.10870311 -379.50943 0 493800 -379.50943 -379.50943 -0.58959245 -0.3332203 -0.3345587 -1.1009984 -379.50943 0 493900 -379.50944 -379.50944 -0.023987534 -0.0350578 -0.033381626 -0.003523177 -379.50944 0 494000 -379.50944 -379.50944 -6.3212603e-05 -0.00028564332 -0.00020391708 0.00029992259 -379.50944 0 494100 -379.50944 -379.50944 -4.575407e-07 2.4035363e-06 1.0613033e-06 -4.8374616e-06 -379.50944 0 494200 -379.50944 -379.50944 8.8829587e-09 9.8911267e-09 1.1773952e-08 4.9837972e-09 -379.50944 0 494242 -379.50944 -379.50944 -7.7515297e-11 1.6841002e-09 -2.2505284e-09 3.3388229e-10 -379.50944 0 Loop time of 0.66351 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.50937469 -379.509435023 -379.509435023 Force two-norm initial, final = 0.167582 3.27424e-12 Force max component initial, final = 0.139465 1.96773e-12 Final line search alpha, max atom move = 1 1.96773e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57653 | 0.57653 | 0.57653 | 0.0 | 86.89 Neigh | 0.012408 | 0.012408 | 0.012408 | 0.0 | 1.87 Comm | 0.018328 | 0.018328 | 0.018328 | 0.0 | 2.76 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.05547 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 30 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 : 494242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494242 -379.5388 -379.5388 104.52667 255.36384 9.2698286 48.946344 -379.5388 0 494300 -379.53887 -379.53887 1.9099126 -2.4887769 1.0060793 7.2124354 -379.53887 0 494400 -379.53887 -379.53887 1.2161891 1.5319455 1.6466676 0.46995432 -379.53887 0 494500 -379.53887 -379.53887 -0.050654536 -0.15757593 0.0051242432 0.00048807586 -379.53887 0 494600 -379.53887 -379.53887 0.10957953 0.075662726 0.15816374 0.094912134 -379.53887 0 494700 -379.53887 -379.53887 1.4758904e-05 1.9690148e-05 9.3647935e-06 1.5221769e-05 -379.53887 0 494800 -379.53887 -379.53887 1.2780499e-08 3.5652052e-08 -1.1949495e-07 1.2218439e-07 -379.53887 0 494900 -379.53887 -379.53887 1.0503624e-08 5.2346957e-09 1.4416011e-08 1.1860164e-08 -379.53887 0 494902 -379.53887 -379.53887 2.8546117e-09 3.0482069e-08 -6.3294607e-09 -1.5588773e-08 -379.53887 0 Loop time of 0.620724 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.53880121 -379.538871825 -379.538871825 Force two-norm initial, final = 0.229308 3.18233e-11 Force max component initial, final = 0.223268 2.66488e-11 Final line search alpha, max atom move = 1 2.66488e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54423 | 0.54423 | 0.54423 | 0.0 | 87.68 Neigh | 0.0061822 | 0.0061822 | 0.0061822 | 0.0 | 1.00 Comm | 0.016966 | 0.016966 | 0.016966 | 0.0 | 2.73 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05263 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494902 -379.59189 -379.59189 32.071887 238.45057 0.38506381 -142.61997 -379.59189 0 495000 -379.59235 -379.59235 0.49489178 -1.107212 1.9780001 0.61388725 -379.59235 0 495100 -379.59236 -379.59236 -3.4502252 -4.1756778 -1.8224898 -4.3525081 -379.59236 0 495200 -379.59236 -379.59236 0.15028158 -0.044745402 0.19422407 0.30136607 -379.59236 0 495300 -379.59236 -379.59236 0.00058741798 -0.00096568515 0.0025346105 0.00019332864 -379.59236 0 495400 -379.59236 -379.59236 4.2134951e-05 4.1494955e-05 5.4949178e-05 2.9960718e-05 -379.59236 0 495500 -379.59236 -379.59236 -5.4924607e-08 -3.9265969e-08 -3.5697247e-08 -8.9810606e-08 -379.59236 0 495600 -379.59236 -379.59236 5.2237607e-09 5.6290616e-09 -5.9424937e-09 1.5984714e-08 -379.59236 0 495623 -379.59236 -379.59236 6.0269446e-09 3.2647242e-09 1.4400767e-08 4.1534273e-10 -379.59236 0 Loop time of 0.67597 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.591885606 -379.592358008 -379.592358008 Force two-norm initial, final = 0.251665 1.37306e-11 Force max component initial, final = 0.208491 1.25909e-11 Final line search alpha, max atom move = 1 1.25909e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57925 | 0.57925 | 0.57925 | 0.0 | 85.69 Neigh | 0.021033 | 0.021033 | 0.021033 | 0.0 | 3.11 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 2.83 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.0558 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495623 -379.66938 -379.66938 -109.55341 74.241273 -17.206688 -385.6948 -379.66938 0 495700 -379.67096 -379.67096 -4.470974 -6.7992874 -0.12957519 -6.4840595 -379.67096 0 495800 -379.67098 -379.67098 -0.26402083 -2.1804215 3.2920793 -1.9037203 -379.67098 0 495900 -379.67098 -379.67098 4.1026926 2.4049751 7.2005301 2.7025726 -379.67098 0 496000 -379.67099 -379.67099 0.16185707 0.48387635 -0.12155709 0.12325195 -379.67099 0 496100 -379.67099 -379.67099 0.0036869175 0.0052528581 0.0019670832 0.0038408113 -379.67099 0 496200 -379.67099 -379.67099 3.0241749e-05 3.5169356e-05 3.5038013e-05 2.0517877e-05 -379.67099 0 496300 -379.67099 -379.67099 2.5285069e-06 1.1716013e-06 2.0877214e-06 4.3261982e-06 -379.67099 0 496400 -379.67099 -379.67099 6.7966402e-10 -7.0512938e-10 -5.5715507e-08 5.8459628e-08 -379.67099 0 496429 -379.67099 -379.67099 -4.2424589e-09 3.5523256e-10 -1.1846008e-08 -1.2366014e-09 -379.67099 0 Loop time of 0.751321 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.669378959 -379.670985491 -379.670985491 Force two-norm initial, final = 0.362394 1.08134e-11 Force max component initial, final = 0.33721 1.03541e-11 Final line search alpha, max atom move = 1 1.03541e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63447 | 0.63447 | 0.63447 | 0.0 | 84.45 Neigh | 0.033798 | 0.033798 | 0.033798 | 0.0 | 4.50 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 2.90 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.06039 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 75 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 : 496429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496429 -379.77133 -379.77133 -160.02895 97.027659 -43.830984 -533.28352 -379.77133 0 496500 -379.77376 -379.77376 27.788323 -3.7746197 0.9133024 86.226288 -379.77376 0 496600 -379.77378 -379.77378 2.2941439 2.8275144 1.7333147 2.3216025 -379.77378 0 496700 -379.77378 -379.77378 0.67537206 1.0170734 0.57383723 0.4352056 -379.77378 0 496800 -379.77378 -379.77378 -0.0015238611 -0.11726149 0.10117957 0.011510337 -379.77378 0 496900 -379.77378 -379.77378 -2.7531111e-05 -4.6876201e-05 -6.6398289e-06 -2.9077303e-05 -379.77378 0 496994 -379.77378 -379.77378 5.6929529e-08 -1.8645217e-07 5.3906934e-08 3.0333383e-07 -379.77378 0 Loop time of 0.530741 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.771333048 -379.773784201 -379.773784201 Force two-norm initial, final = 0.49681 4.10895e-10 Force max component initial, final = 0.466127 2.65155e-10 Final line search alpha, max atom move = 1 2.65155e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44549 | 0.44549 | 0.44549 | 0.0 | 83.94 Neigh | 0.027592 | 0.027592 | 0.027592 | 0.0 | 5.20 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 2.89 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.09 Other | | 0.04174 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 63 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 : 496994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496994 -379.89029 -379.89029 -107.21467 284.25056 -60.713224 -545.18134 -379.89029 0 497000 -379.8918 -379.8918 64.681704 124.75987 -47.042697 116.32794 -379.8918 0 497100 -379.89255 -379.89255 15.513762 20.311359 30.223375 -3.9934478 -379.89255 0 497200 -379.89257 -379.89257 8.6520803 8.0328511 -1.5207775 19.444167 -379.89257 0 497300 -379.89257 -379.89257 -0.40354083 0.29802574 -0.20146867 -1.3071796 -379.89257 0 497400 -379.89257 -379.89257 0.010275505 0.050653086 -0.007257652 -0.01256892 -379.89257 0 497500 -379.89257 -379.89257 0.00035704449 0.0019775196 -0.00069521293 -0.00021117323 -379.89257 0 497600 -379.89257 -379.89257 1.6986103e-05 1.8717824e-05 2.5869953e-05 6.3705313e-06 -379.89257 0 497700 -379.89257 -379.89257 4.7022855e-07 3.7884685e-07 4.2070956e-07 6.1112924e-07 -379.89257 0 497789 -379.89257 -379.89257 2.4799835e-08 -2.3055561e-08 1.0226797e-08 8.7228267e-08 -379.89257 0 Loop time of 0.784156 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.89028521 -379.892569083 -379.892569083 Force two-norm initial, final = 0.55929 8.13715e-11 Force max component initial, final = 0.476386 7.62327e-11 Final line search alpha, max atom move = 1 7.62327e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65642 | 0.65642 | 0.65642 | 0.0 | 83.71 Neigh | 0.042225 | 0.042225 | 0.042225 | 0.0 | 5.38 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 2.89 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.06193 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497789 -380.01342 -380.01342 -16.326988 464.28372 -56.048431 -457.21625 -380.01342 0 497800 -380.01469 -380.01469 -10.233317 -81.959021 178.07043 -126.81136 -380.01469 0 497900 -380.01496 -380.01496 2.4163413 -13.432383 10.677241 10.004166 -380.01496 0 498000 -380.01496 -380.01496 0.32050202 0.44897579 0.30036342 0.21216685 -380.01496 0 498100 -380.01496 -380.01496 0.26702497 -0.18962636 0.36136059 0.62934067 -380.01496 0 498200 -380.01496 -380.01496 -0.0017757995 -0.012561075 0.019265192 -0.012031516 -380.01496 0 498300 -380.01496 -380.01496 6.3043364e-05 6.3096033e-05 4.8640248e-05 7.7393811e-05 -380.01496 0 498400 -380.01496 -380.01496 -4.2032419e-07 -4.0217008e-09 -3.7181682e-07 -8.8513406e-07 -380.01496 0 498491 -380.01496 -380.01496 -2.4895802e-09 -3.6432792e-09 -1.6445057e-09 -2.1809557e-09 -380.01496 0 Loop time of 0.740573 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.013419269 -380.014958994 -380.014958994 Force two-norm initial, final = 0.584892 4.82376e-12 Force max component initial, final = 0.405613 3.18151e-12 Final line search alpha, max atom move = 1 3.18151e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6172 | 0.6172 | 0.6172 | 0.0 | 83.34 Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 5.46 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 2.89 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.0607 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 498491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498491 -380.12876 -380.12876 30.628763 479.94855 -56.905914 -331.15634 -380.12876 0 498500 -380.12942 -380.12942 -224.193 -229.86787 -223.63108 -219.08006 -380.12942 0 498600 -380.12956 -380.12956 8.705195 6.4251788 3.4771535 16.213253 -380.12956 0 498700 -380.12957 -380.12957 -0.30993499 2.8952231 -1.7581269 -2.0669011 -380.12957 0 498800 -380.12957 -380.12957 -0.42269204 -0.9990137 0.52423374 -0.79329617 -380.12957 0 498900 -380.12957 -380.12957 0.44819205 0.59377168 -0.17807245 0.92887693 -380.12957 0 499000 -380.12957 -380.12957 -0.00023222807 -0.0002803154 -0.0018696138 0.001453245 -380.12957 0 499100 -380.12957 -380.12957 -1.3719685e-05 -8.7665173e-06 4.4301725e-06 -3.682271e-05 -380.12957 0 499200 -380.12957 -380.12957 3.9213234e-07 3.6199875e-07 3.6223136e-07 4.5216692e-07 -380.12957 0 499300 -380.12957 -380.12957 4.4087058e-08 8.5525658e-08 4.7377934e-08 -6.4241708e-10 -380.12957 0 499351 -380.12957 -380.12957 -4.6532353e-10 1.2552134e-09 -3.6847988e-09 1.0336149e-09 -380.12957 0 Loop time of 1.24113 on 1 procs for 860 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 = -380.128764116 -380.129567137 -380.129567137 Force two-norm initial, final = 0.520072 4.5242e-12 Force max component initial, final = 0.419263 3.21931e-12 Final line search alpha, max atom move = 1 3.21931e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 84.99 Neigh | 0.031118 | 0.031118 | 0.031118 | 0.0 | 2.51 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 1.97 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1298 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 499351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499351 -380.22901 -380.22901 41.64902 391.26495 -50.906715 -215.41118 -380.22901 0 499400 -380.22933 -380.22933 -16.688794 -8.7776096 -40.150455 -1.1383176 -380.22933 0 499500 -380.22934 -380.22934 0.30937788 0.26582267 -0.19290065 0.85521163 -380.22934 0 499600 -380.22934 -380.22934 -0.66557251 -0.42372119 -0.71401853 -0.85897782 -380.22934 0 499700 -380.22934 -380.22934 0.082063538 0.10402919 0.086542586 0.055618834 -380.22934 0 499800 -380.22934 -380.22934 8.897446e-06 2.4831873e-05 1.1329862e-06 7.2747925e-07 -380.22934 0 499823 -380.22934 -380.22934 -0.00011527074 -0.00083268808 -4.2401841e-05 0.0005292777 -380.22934 0 Loop time of 0.706822 on 1 procs for 472 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 = -380.229013112 -380.22933792 -380.22933792 Force two-norm initial, final = 0.396757 8.65366e-07 Force max component initial, final = 0.341787 7.27194e-07 Final line search alpha, max atom move = 1 7.27194e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62266 | 0.62266 | 0.62266 | 0.0 | 88.09 Neigh | 0.015983 | 0.015983 | 0.015983 | 0.0 | 2.26 Comm | 0.029031 | 0.029031 | 0.029031 | 0.0 | 4.11 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.03855 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 499823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499823 -380.31099 -380.31099 37.976704 310.62486 -12.059345 -184.6354 -380.31099 0 499900 -380.31116 -380.31116 -3.5613656 -5.6676165 -7.1903705 2.1738903 -380.31116 0 500000 -380.31116 -380.31116 0.5579435 1.9300355 1.1236534 -1.3798584 -380.31116 0 500100 -380.31116 -380.31116 1.123962 1.0055767 1.4520437 0.91426564 -380.31116 0 500200 -380.31117 -380.31117 0.075636888 -0.14304446 0.16601781 0.20393731 -380.31117 0 500300 -380.31117 -380.31117 0.0010391785 -0.001671847 0.0026853776 0.0021040048 -380.31117 0 500400 -380.31117 -380.31117 0.00010926182 -0.00032851457 5.1802433e-05 0.00060449758 -380.31117 0 500500 -380.31117 -380.31117 6.0424129e-05 8.9542335e-05 9.118546e-05 5.4459316e-07 -380.31117 0 500600 -380.31117 -380.31117 3.4028063e-07 3.4064666e-07 3.1572887e-07 3.6446636e-07 -380.31117 0 500691 -380.31117 -380.31117 7.5342422e-09 -6.9588514e-09 1.0905988e-08 1.865559e-08 -380.31117 0 Loop time of 1.11794 on 1 procs for 868 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 = -380.310990222 -380.311165176 -380.311165176 Force two-norm initial, final = 0.317767 1.99575e-11 Force max component initial, final = 0.271346 1.62989e-11 Final line search alpha, max atom move = 1 1.62989e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99407 | 0.99407 | 0.99407 | 0.0 | 88.92 Neigh | 0.017286 | 0.017286 | 0.017286 | 0.0 | 1.55 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 2.26 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.08 Other | | 0.08031 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 500691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500691 -380.37444 -380.37444 12.051761 207.09217 41.06108 -211.99796 -380.37444 0 500700 -380.37455 -380.37455 18.4737 79.448444 -37.32155 13.294208 -380.37455 0 500800 -380.37461 -380.37461 1.5840476 2.4241918 0.70227368 1.6256773 -380.37461 0 500900 -380.37461 -380.37461 -0.67009054 -0.78900746 -0.15759695 -1.0636672 -380.37461 0 501000 -380.37461 -380.37461 -0.040458245 -0.38337021 0.23154444 0.03045103 -380.37461 0 501100 -380.37461 -380.37461 0.002076889 0.0023122756 0.0016129959 0.0023053954 -380.37461 0 501200 -380.37461 -380.37461 -1.7203014e-06 2.4478142e-05 -1.8182494e-05 -1.1456552e-05 -380.37461 0 501300 -380.37461 -380.37461 3.6731374e-08 -7.7060823e-08 -2.0907412e-07 3.9632906e-07 -380.37461 0 501334 -380.37461 -380.37461 -3.4831804e-09 2.6232804e-08 5.6589119e-09 -4.2341257e-08 -380.37461 0 Loop time of 0.959756 on 1 procs for 643 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 = -380.374440184 -380.374610768 -380.374610768 Force two-norm initial, final = 0.263162 4.58226e-11 Force max component initial, final = 0.185192 3.69925e-11 Final line search alpha, max atom move = 1 3.69925e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78878 | 0.78878 | 0.78878 | 0.0 | 82.19 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 1.26 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 1.95 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.07 Other | | 0.1393 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501334 -380.41964 -380.41964 -11.553639 82.146778 99.016354 -215.82405 -380.41964 0 501400 -380.4198 -380.4198 -0.68936251 3.6647384 -10.50224 4.7694143 -380.4198 0 501500 -380.41981 -380.41981 3.606449 3.9303056 4.8466212 2.04242 -380.41981 0 501600 -380.41981 -380.41981 -0.0031298337 0.0020052615 -0.00050554435 -0.010889218 -380.41981 0 501648 -380.41981 -380.41981 -0.00017803868 -0.0008212274 -0.00038714343 0.00067425479 -380.41981 0 Loop time of 0.377037 on 1 procs for 314 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 = -380.419644033 -380.419813769 -380.419813769 Force two-norm initial, final = 0.221608 1.47276e-06 Force max component initial, final = 0.188532 7.17304e-07 Final line search alpha, max atom move = 1 7.17304e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30407 | 0.30407 | 0.30407 | 0.0 | 80.65 Neigh | 0.014249 | 0.014249 | 0.014249 | 0.0 | 3.78 Comm | 0.0093949 | 0.0093949 | 0.0093949 | 0.0 | 2.49 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.08 Other | | 0.04896 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501648 -380.44607 -380.44607 -15.954896 -37.484662 158.26486 -168.64489 -380.44607 0 501700 -380.44618 -380.44618 0.23241426 -7.5213028 4.9540537 3.2644919 -380.44618 0 501800 -380.44618 -380.44618 2.2326895 3.3821784 2.6140581 0.7018319 -380.44618 0 501900 -380.44619 -380.44619 -0.41046259 1.2897961 -1.0970984 -1.4240855 -380.44619 0 502000 -380.44619 -380.44619 0.053629246 -0.36283097 0.39842978 0.12528893 -380.44619 0 502100 -380.44619 -380.44619 -0.0021301241 0.026375693 0.0026309839 -0.03539705 -380.44619 0 502200 -380.44619 -380.44619 7.4680232e-05 -2.0212537e-05 1.3344583e-05 0.00023090865 -380.44619 0 502300 -380.44619 -380.44619 -2.2645133e-07 -3.8144064e-07 5.7149352e-08 -3.5506271e-07 -380.44619 0 502400 -380.44619 -380.44619 -1.2605597e-09 -5.5173618e-09 -3.8969761e-09 5.6326588e-09 -380.44619 0 502431 -380.44619 -380.44619 -3.3641987e-09 -1.676264e-09 -3.1824784e-09 -5.2338536e-09 -380.44619 0 Loop time of 0.862583 on 1 procs for 783 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 = -380.446065933 -380.446185345 -380.446185345 Force two-norm initial, final = 0.206348 6.71015e-12 Force max component initial, final = 0.147314 4.57223e-12 Final line search alpha, max atom move = 1 4.57223e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74708 | 0.74708 | 0.74708 | 0.0 | 86.61 Neigh | 0.016014 | 0.016014 | 0.016014 | 0.0 | 1.86 Comm | 0.025955 | 0.025955 | 0.025955 | 0.0 | 3.01 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.09 Other | | 0.07263 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 502431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502431 -380.45255 -380.45255 -7.2734572 -148.67594 214.23211 -87.376539 -380.45255 0 502500 -380.45261 -380.45261 -6.4775934 -1.756443 -8.4670739 -9.2092633 -380.45261 0 502600 -380.45261 -380.45261 0.6878793 1.3211671 1.5266544 -0.78418353 -380.45261 0 502700 -380.45261 -380.45261 -0.080441172 0.48695276 -0.24973461 -0.47854166 -380.45261 0 502800 -380.45261 -380.45261 0.0028704422 -0.020328139 0.0070700212 0.021869445 -380.45261 0 502900 -380.45261 -380.45261 0.00032132858 0.004747088 0.0048634125 -0.0086465148 -380.45261 0 503000 -380.45261 -380.45261 -0.00010282188 0.0028902305 0.0056393891 -0.0088380853 -380.45261 0 503100 -380.45261 -380.45261 0.00070221071 0.00075672475 0.0014540362 -0.00010412886 -380.45261 0 503200 -380.45261 -380.45261 1.3637154e-07 1.2801555e-06 1.3581447e-06 -2.2291856e-06 -380.45261 0 503300 -380.45261 -380.45261 -3.1229395e-09 -7.392303e-09 -8.4083825e-09 6.4318669e-09 -380.45261 0 503325 -380.45261 -380.45261 9.1268407e-10 5.359811e-09 7.9908964e-09 -1.0612655e-08 -380.45261 0 Loop time of 1.09452 on 1 procs for 894 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 = -380.452546293 -380.452610603 -380.452610603 Force two-norm initial, final = 0.240917 1.37521e-11 Force max component initial, final = 0.187129 9.27041e-12 Final line search alpha, max atom move = 1 9.27041e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94647 | 0.94647 | 0.94647 | 0.0 | 86.47 Neigh | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 0.53 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 2.14 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.1178 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503325 -380.43764 -380.43764 10.421748 -231.99938 253.10648 10.158144 -380.43764 0 503400 -380.43768 -380.43768 -1.9167545 -4.6289404 -0.052972408 -1.0683508 -380.43768 0 503500 -380.43769 -380.43769 -0.07730392 -0.3785338 0.29577718 -0.14915514 -380.43769 0 503600 -380.43769 -380.43769 -0.025943862 0.013245415 -0.093724173 0.0026471734 -380.43769 0 503700 -380.43769 -380.43769 -0.00049215312 -0.00095045215 -2.1828824e-05 -0.00050417838 -380.43769 0 503800 -380.43769 -380.43769 8.8102517e-08 -1.5977438e-06 7.0949037e-07 1.152561e-06 -380.43769 0 503900 -380.43769 -380.43769 2.6934809e-09 1.1955357e-09 -1.5429952e-09 8.4279022e-09 -380.43769 0 503944 -380.43769 -380.43769 -6.2465459e-10 3.0443512e-10 -3.1586823e-10 -1.8625307e-09 -380.43769 0 Loop time of 0.598389 on 1 procs for 619 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 = -380.43763546 -380.437685251 -380.437685251 Force two-norm initial, final = 0.300211 3.5088e-12 Force max component initial, final = 0.221082 1.62688e-12 Final line search alpha, max atom move = 1 1.62688e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52807 | 0.52807 | 0.52807 | 0.0 | 88.25 Neigh | 0.0026829 | 0.0026829 | 0.0026829 | 0.0 | 0.45 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.72 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.10 Other | | 0.05066 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503944 -380.40013 -380.40013 22.623743 -290.91687 253.32438 105.46372 -380.40013 0 504000 -380.40021 -380.40021 -1.1886791 0.33110712 -6.0238709 2.1267266 -380.40021 0 504100 -380.40021 -380.40021 -0.23275113 0.21333377 0.34415588 -1.255743 -380.40021 0 504200 -380.40021 -380.40021 1.221025 1.1158798 0.53345532 2.0137398 -380.40021 0 504300 -380.40021 -380.40021 -0.041118303 0.78494741 -1.5118408 0.60353851 -380.40021 0 504400 -380.40021 -380.40021 0.00264448 0.0019275603 0.0030256193 0.0029802603 -380.40021 0 504500 -380.40021 -380.40021 3.0135354e-05 1.3776731e-05 0.0001001035 -2.3474169e-05 -380.40021 0 504600 -380.40021 -380.40021 -2.5619321e-07 -8.2775854e-07 7.2311395e-07 -6.6393503e-07 -380.40021 0 504700 -380.40021 -380.40021 3.4272319e-09 1.0848342e-08 1.6778891e-08 -1.7345538e-08 -380.40021 0 504712 -380.40021 -380.40021 -1.5329973e-09 -1.2160805e-09 -4.4879515e-09 1.1050401e-09 -380.40021 0 Loop time of 1.4219 on 1 procs for 768 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 = -380.4001322 -380.400207731 -380.400207731 Force two-norm initial, final = 0.349486 7.76797e-12 Force max component initial, final = 0.254109 3.91941e-12 Final line search alpha, max atom move = 1 3.91941e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 88.32 Neigh | 0.0056477 | 0.0056477 | 0.0056477 | 0.0 | 0.40 Comm | 0.054306 | 0.054306 | 0.054306 | 0.0 | 3.82 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.06 Other | | 0.1052 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504712 -380.3408 -380.3408 7.5424568 -365.33428 193.57636 194.38528 -380.3408 0 504800 -380.34094 -380.34094 -9.241351 -3.8188314 -11.135521 -12.7697 -380.34094 0 504900 -380.34094 -380.34094 -0.1233983 -0.38546082 0.023028313 -0.0077623992 -380.34094 0 505000 -380.34094 -380.34094 0.092833788 -0.027138203 0.12893504 0.17670452 -380.34094 0 505100 -380.34094 -380.34094 0.0018088822 -0.021649417 -0.029197072 0.056273136 -380.34094 0 505200 -380.34094 -380.34094 1.3289588e-07 -4.1477559e-06 3.89752e-06 6.4892351e-07 -380.34094 0 505288 -380.34094 -380.34094 -1.3598278e-08 -1.4634766e-08 -1.3676227e-08 -1.2483842e-08 -380.34094 0 Loop time of 0.982456 on 1 procs for 576 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 = -380.340803284 -380.340944394 -380.340944394 Force two-norm initial, final = 0.39969 2.59946e-11 Force max component initial, final = 0.319116 1.27869e-11 Final line search alpha, max atom move = 1 1.27869e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83195 | 0.83195 | 0.83195 | 0.0 | 84.68 Neigh | 0.012924 | 0.012924 | 0.012924 | 0.0 | 1.32 Comm | 0.036631 | 0.036631 | 0.036631 | 0.0 | 3.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.01244 | 0.01244 | 0.01244 | 0.0 | 1.27 Other | | 0.0884 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 505288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505288 -380.26378 -380.26378 -13.270203 -441.28927 98.904463 302.5742 -380.26378 0 505300 -380.26404 -380.26404 -56.403109 -124.464 58.270121 -103.01545 -380.26404 0 505400 -380.2641 -380.2641 -0.8554036 -1.0906719 -0.86604142 -0.60949746 -380.2641 0 505500 -380.2641 -380.2641 -0.74769611 0.045669091 -1.0274092 -1.2613482 -380.2641 0 505600 -380.2641 -380.2641 -0.029285615 0.077025536 -0.054511108 -0.11037127 -380.2641 0 505700 -380.2641 -380.2641 -0.0023934173 0.024442993 0.0053735166 -0.036996762 -380.2641 0 505800 -380.2641 -380.2641 0.00099420033 0.00067488708 0.0012902806 0.0010174333 -380.2641 0 505900 -380.2641 -380.2641 1.8586473e-06 5.4963293e-05 -4.449074e-05 -4.8966107e-06 -380.2641 0 506000 -380.2641 -380.2641 -2.0169931e-08 -6.7706897e-08 -8.8061925e-08 9.5259028e-08 -380.2641 0 506100 -380.2641 -380.2641 -6.2610664e-10 5.7409574e-09 5.6620028e-09 -1.328128e-08 -380.2641 0 506111 -380.2641 -380.2641 -1.206478e-08 6.4039785e-09 -1.0734889e-08 -3.1863431e-08 -380.2641 0 Loop time of 1.55298 on 1 procs for 823 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 = -380.263776542 -380.264104025 -380.264104025 Force two-norm initial, final = 0.477609 3.00592e-11 Force max component initial, final = 0.385463 2.78274e-11 Final line search alpha, max atom move = 1 2.78274e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 89.16 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 0.86 Comm | 0.024499 | 0.024499 | 0.024499 | 0.0 | 1.58 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1294 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506111 -380.17554 -380.17554 -4.6368901 -465.61511 31.95787 419.74657 -380.17554 0 506200 -380.17625 -380.17625 2.7848965 -0.039591625 6.9314347 1.4628465 -380.17625 0 506300 -380.17625 -380.17625 0.067698938 0.30681253 2.0328133 -2.136529 -380.17625 0 506400 -380.17625 -380.17625 0.45725204 0.06681241 -0.07353657 1.3784803 -380.17625 0 506500 -380.17625 -380.17625 -0.00093745955 0.049327803 -0.16225591 0.11011573 -380.17625 0 506542 -380.17625 -380.17625 -0.030363569 -0.045375746 -0.040281377 -0.0054335827 -380.17625 0 Loop time of 0.492092 on 1 procs for 431 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 = -380.175542029 -380.176250219 -380.176250219 Force two-norm initial, final = 0.554176 8.11981e-05 Force max component initial, final = 0.406708 3.96471e-05 Final line search alpha, max atom move = 1 3.96471e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41028 | 0.41028 | 0.41028 | 0.0 | 83.37 Neigh | 0.034267 | 0.034267 | 0.034267 | 0.0 | 6.96 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 2.44 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.08 Other | | 0.0351 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 33 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 : 506542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506542 -380.08491 -380.08491 54.426691 -342.73754 19.100659 486.91696 -380.08491 0 506600 -380.08593 -380.08593 -50.096766 -73.742224 -56.826835 -19.72124 -380.08593 0 506700 -380.08597 -380.08597 -0.50859277 -1.0820428 1.0572763 -1.5010118 -380.08597 0 506800 -380.08597 -380.08597 -1.2879176 -1.3061409 -1.0926383 -1.4649735 -380.08597 0 506900 -380.08597 -380.08597 0.0087633079 -0.021300656 -0.022205317 0.069795897 -380.08597 0 506949 -380.08597 -380.08597 0.031099743 0.0495735 0.068107216 -0.024381488 -380.08597 0 Loop time of 0.509765 on 1 procs for 407 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 = -380.084905601 -380.085971267 -380.085971267 Force two-norm initial, final = 0.531206 7.67609e-05 Force max component initial, final = 0.425316 5.94928e-05 Final line search alpha, max atom move = 1 5.94928e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40233 | 0.40233 | 0.40233 | 0.0 | 78.92 Neigh | 0.034958 | 0.034958 | 0.034958 | 0.0 | 6.86 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 4.13 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.08 Other | | 0.05092 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 75 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 : 506949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506949 -380.0017 -380.0017 101.5375 -195.28859 32.33643 467.56465 -380.0017 0 507000 -380.00279 -380.00279 6.4283094 -0.67862316 22.632909 -2.6693573 -380.00279 0 507100 -380.00281 -380.00281 -0.096639703 0.0093791903 -0.20408354 -0.095214763 -380.00281 0 507200 -380.00281 -380.00281 -0.0036251259 -0.0048465453 0.020912099 -0.026940931 -380.00281 0 507300 -380.00281 -380.00281 0.00023625133 0.00043843477 0.00034878113 -7.846191e-05 -380.00281 0 507400 -380.00281 -380.00281 5.6567816e-08 4.6118843e-08 5.3919811e-08 6.9664794e-08 -380.00281 0 507500 -380.00281 -380.00281 4.8052195e-09 5.3496256e-09 3.6807616e-10 8.6979566e-09 -380.00281 0 507572 -380.00281 -380.00281 -8.8182258e-09 -3.5026181e-09 -3.5429155e-09 -1.9409144e-08 -380.00281 0 Loop time of 0.806822 on 1 procs for 623 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 = -380.00170013 -380.002807474 -380.002807474 Force two-norm initial, final = 0.457623 1.7544e-11 Force max component initial, final = 0.408434 1.69525e-11 Final line search alpha, max atom move = 1 1.69525e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69849 | 0.69849 | 0.69849 | 0.0 | 86.57 Neigh | 0.026705 | 0.026705 | 0.026705 | 0.0 | 3.31 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 2.19 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.07 Other | | 0.06328 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 507572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507572 -379.93249 -379.93249 55.625243 -227.22889 39.799724 354.3049 -379.93249 0 507600 -379.93316 -379.93316 4.631054 2.6945897 -0.54398916 11.742561 -379.93316 0 507700 -379.93319 -379.93319 -0.039686601 0.63354182 -1.116887 0.3642854 -379.93319 0 507800 -379.93319 -379.93319 0.0079359657 -0.061794719 -0.060359668 0.14596228 -379.93319 0 507900 -379.93319 -379.93319 0.038562582 0.043343913 0.040859632 0.0314842 -379.93319 0 508000 -379.93319 -379.93319 -1.3204144e-05 2.0182785e-05 9.2275868e-05 -0.00015207108 -379.93319 0 508100 -379.93319 -379.93319 -2.826379e-07 -2.5923947e-07 -3.5555508e-07 -2.3311914e-07 -379.93319 0 508200 -379.93319 -379.93319 -3.3120514e-09 -3.0881548e-09 -5.7486386e-09 -1.0993609e-09 -379.93319 0 508204 -379.93319 -379.93319 -6.3039693e-09 -6.7749113e-09 -6.0448254e-09 -6.0921712e-09 -379.93319 0 Loop time of 0.628103 on 1 procs for 632 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 = -379.932489138 -379.933194261 -379.933194261 Force two-norm initial, final = 0.380212 9.64385e-12 Force max component initial, final = 0.309526 5.91975e-12 Final line search alpha, max atom move = 1 5.91975e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54503 | 0.54503 | 0.54503 | 0.0 | 86.77 Neigh | 0.011124 | 0.011124 | 0.011124 | 0.0 | 1.77 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 2.77 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.09 Other | | 0.05387 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508204 -379.87906 -379.87906 -23.724869 -321.67552 33.522421 216.9785 -379.87906 0 508300 -379.87934 -379.87934 -2.5302848 -3.7065183 -2.9989239 -0.88541214 -379.87934 0 508400 -379.87934 -379.87934 -1.3287887 -2.2185453 -0.53995335 -1.2278675 -379.87934 0 508500 -379.87934 -379.87934 -0.016132192 0.056006111 -0.0094870799 -0.094915607 -379.87934 0 508559 -379.87934 -379.87934 -0.013464565 -0.013247439 -0.013427597 -0.013718658 -379.87934 0 Loop time of 0.35323 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.879057815 -379.879344091 -379.879344091 Force two-norm initial, final = 0.344575 2.0449e-05 Force max component initial, final = 0.281037 1.1984e-05 Final line search alpha, max atom move = 1 1.1984e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29977 | 0.29977 | 0.29977 | 0.0 | 84.87 Neigh | 0.01339 | 0.01339 | 0.01339 | 0.0 | 3.79 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 2.90 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.10 Other | | 0.0294 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508559 -379.84412 -379.84412 -28.926861 -230.79839 17.228305 126.7895 -379.84412 0 508600 -379.84421 -379.84421 1.1358428 1.4525099 0.73440394 1.2206145 -379.84421 0 508700 -379.84421 -379.84421 0.17262592 -0.13356617 -0.49345677 1.1449007 -379.84421 0 508800 -379.84421 -379.84421 1.9002955 1.5883049 2.3584982 1.7540835 -379.84421 0 508900 -379.84421 -379.84421 -0.88058328 -0.80599966 -1.6761719 -0.15957827 -379.84421 0 509000 -379.84421 -379.84421 -0.0091376991 -0.00030348817 -0.0084223814 -0.018687228 -379.84421 0 509100 -379.84421 -379.84421 -0.00010279404 -0.00012079576 -0.00010077962 -8.6806743e-05 -379.84421 0 509200 -379.84421 -379.84421 -2.2918543e-07 -2.364954e-07 1.3260595e-07 -5.8366684e-07 -379.84421 0 509300 -379.84421 -379.84421 -2.7873673e-07 -2.1042381e-07 -3.7189668e-07 -2.538897e-07 -379.84421 0 509400 -379.84421 -379.84421 -8.4002199e-09 -6.2950935e-09 -1.4650745e-08 -4.2548212e-09 -379.84421 0 509424 -379.84421 -379.84421 2.3056676e-09 8.7455805e-10 6.4451927e-09 -4.0274798e-10 -379.84421 0 Loop time of 1.10408 on 1 procs for 865 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 = -379.844123643 -379.844212966 -379.844212966 Force two-norm initial, final = 0.232191 6.4617e-12 Force max component initial, final = 0.201641 5.6307e-12 Final line search alpha, max atom move = 1 5.6307e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96291 | 0.96291 | 0.96291 | 0.0 | 87.21 Neigh | 0.006304 | 0.006304 | 0.006304 | 0.0 | 0.57 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 2.08 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.07 Other | | 0.1109 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 509424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509424 -379.83122 -379.83122 -0.53990089 -50.580804 -6.3076927 55.268794 -379.83122 0 509500 -379.83122 -379.83122 -0.099522246 -0.083956493 -0.026255493 -0.18835475 -379.83122 0 509600 -379.83122 -379.83122 0.0077491154 0.0058711762 0.0020345675 0.015341602 -379.83122 0 509700 -379.83122 -379.83122 -1.5334066e-05 -2.6609021e-05 -9.5908368e-07 -1.8434093e-05 -379.83122 0 509800 -379.83122 -379.83122 -2.2207643e-07 -2.553609e-07 -2.0213448e-07 -2.0873393e-07 -379.83122 0 509900 -379.83122 -379.83122 -1.4545495e-08 -5.1646155e-09 -2.2405734e-08 -1.6066137e-08 -379.83122 0 510000 -379.83122 -379.83122 1.321633e-08 1.2971415e-08 9.6300492e-09 1.7047527e-08 -379.83122 0 510035 -379.83122 -379.83122 1.3029432e-09 -3.2792435e-09 -6.4183219e-09 1.3606395e-08 -379.83122 0 Loop time of 0.739585 on 1 procs for 611 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 = -379.831215147 -379.831224735 -379.831224735 Force two-norm initial, final = 0.0661961 1.41158e-11 Force max component initial, final = 0.0482861 1.1887e-11 Final line search alpha, max atom move = 1 1.1887e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66158 | 0.66158 | 0.66158 | 0.0 | 89.45 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.11 Comm | 0.017631 | 0.017631 | 0.017631 | 0.0 | 2.38 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.08 Other | | 0.05887 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 510035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510035 -379.84187 -379.84187 26.135211 130.29313 -27.791095 -24.096401 -379.84187 0 510100 -379.84191 -379.84191 1.6955231 -0.62113736 4.9826696 0.72503715 -379.84191 0 510200 -379.84191 -379.84191 -0.7939432 -1.5603265 0.82633228 -1.6478354 -379.84191 0 510300 -379.84191 -379.84191 -0.52157389 0.26521689 -0.58691025 -1.2430283 -379.84191 0 510400 -379.84191 -379.84191 -0.03475083 -0.33192454 0.36722775 -0.13955571 -379.84191 0 510500 -379.84191 -379.84191 -6.7704927e-05 -0.00023883816 -0.00011946026 0.00015518364 -379.84191 0 510600 -379.84191 -379.84191 -2.490567e-05 -2.7972094e-05 -2.2295404e-05 -2.444951e-05 -379.84191 0 510700 -379.84191 -379.84191 -1.6219493e-07 2.9004399e-07 -1.608949e-07 -6.1573387e-07 -379.84191 0 510800 -379.84191 -379.84191 5.9008306e-10 3.6691415e-08 -3.9247973e-08 4.3268069e-09 -379.84191 0 510858 -379.84191 -379.84191 1.4869762e-08 1.0612652e-08 2.3847113e-08 1.0149519e-08 -379.84191 0 Loop time of 1.70895 on 1 procs for 823 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 = -379.841866776 -379.841908278 -379.841908278 Force two-norm initial, final = 0.120548 2.45649e-11 Force max component initial, final = 0.113832 2.08351e-11 Final line search alpha, max atom move = 1 2.08351e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4882 | 1.4882 | 1.4882 | 0.0 | 87.08 Neigh | 0.016399 | 0.016399 | 0.016399 | 0.0 | 0.96 Comm | 0.072338 | 0.072338 | 0.072338 | 0.0 | 4.23 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1309 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 510858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510858 -379.87544 -379.87544 15.22123 220.36409 -39.181633 -135.51876 -379.87544 0 510900 -379.87568 -379.87568 -4.7685456 -0.65767558 -13.410004 -0.23795739 -379.87568 0 511000 -379.87569 -379.87569 3.8389909 3.4773889 6.3459736 1.6936101 -379.87569 0 511100 -379.87569 -379.87569 -0.0084489535 0.094244392 -0.15585184 0.036260589 -379.87569 0 511200 -379.87569 -379.87569 -0.0057247503 -0.0091980323 0.01501757 -0.022993788 -379.87569 0 511300 -379.87569 -379.87569 -1.4913898e-05 1.0020944e-05 -1.3922199e-06 -5.3370416e-05 -379.87569 0 511390 -379.87569 -379.87569 -2.6095994e-07 -1.7010414e-07 -3.4950911e-07 -2.6326655e-07 -379.87569 0 Loop time of 1.07737 on 1 procs for 532 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 = -379.875442717 -379.875692861 -379.875692861 Force two-norm initial, final = 0.234272 5.59979e-10 Force max component initial, final = 0.192524 3.05354e-10 Final line search alpha, max atom move = 1 3.05354e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95395 | 0.95395 | 0.95395 | 0.0 | 88.54 Neigh | 0.016002 | 0.016002 | 0.016002 | 0.0 | 1.49 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 1.51 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.09055 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 30 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 : 511390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511390 -379.93122 -379.93122 -64.919154 138.90582 -40.093215 -293.57007 -379.93122 0 511400 -379.93177 -379.93177 -74.801264 106.39921 -200.28344 -130.51955 -379.93177 0 511500 -379.93202 -379.93202 -1.8424439 0.28551269 -9.0195036 3.2066592 -379.93202 0 511600 -379.93203 -379.93203 0.0077749175 -0.26146402 -0.12219125 0.40698002 -379.93203 0 511700 -379.93203 -379.93203 -0.012400629 -0.015452971 -0.01426986 -0.007479056 -379.93203 0 511800 -379.93203 -379.93203 6.4980924e-08 4.0877981e-06 -4.6425546e-06 7.4969919e-07 -379.93203 0 511856 -379.93203 -379.93203 -2.6952757e-09 -1.4460928e-08 3.5179394e-08 -2.8804293e-08 -379.93203 0 Loop time of 0.510652 on 1 procs for 466 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.931215618 -379.932025871 -379.932025871 Force two-norm initial, final = 0.299066 1.44623e-10 Force max component initial, final = 0.256472 3.07293e-11 Final line search alpha, max atom move = 1 3.07293e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41859 | 0.41859 | 0.41859 | 0.0 | 81.97 Neigh | 0.033172 | 0.033172 | 0.033172 | 0.0 | 6.50 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 3.04 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.11 Other | | 0.0427 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 511856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511856 -380.00814 -380.00814 -86.419188 160.6352 -29.039574 -390.8532 -380.00814 0 511900 -380.00925 -380.00925 -35.721177 -50.015234 -26.960135 -30.188163 -380.00925 0 512000 -380.00936 -380.00936 18.872865 14.534655 35.378528 6.7054127 -380.00936 0 512100 -380.00937 -380.00937 1.2835258 3.6953185 -2.2241662 2.3794251 -380.00937 0 512200 -380.00937 -380.00937 0.023808295 0.028807315 -0.020435572 0.063053142 -380.00937 0 512300 -380.00937 -380.00937 0.0020472376 0.0040128347 0.0021236447 5.2334066e-06 -380.00937 0 512400 -380.00937 -380.00937 2.2988185e-06 2.387147e-05 -2.4024152e-05 7.0491368e-06 -380.00937 0 512500 -380.00937 -380.00937 1.0310655e-07 -3.3705378e-08 1.8683817e-08 3.243412e-07 -380.00937 0 512569 -380.00937 -380.00937 -1.1129542e-08 -1.9591153e-08 -4.2076721e-09 -9.5898009e-09 -380.00937 0 Loop time of 0.932047 on 1 procs for 713 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 = -380.008140067 -380.009368771 -380.009368771 Force two-norm initial, final = 0.385187 1.94474e-11 Force max component initial, final = 0.341415 1.71086e-11 Final line search alpha, max atom move = 1 1.71086e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77802 | 0.77802 | 0.77802 | 0.0 | 83.47 Neigh | 0.070328 | 0.070328 | 0.070328 | 0.0 | 7.55 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 2.45 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.07 Other | | 0.06007 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 512569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512569 -380.09894 -380.09894 -1.9250447 369.40469 -17.242777 -357.93705 -380.09894 0 512600 -380.0998 -380.0998 -9.3878767 -37.449181 11.19796 -1.9124099 -380.0998 0 512700 -380.09989 -380.09989 -0.14625757 3.0226005 -0.11695621 -3.3444169 -380.09989 0 512800 -380.09989 -380.09989 -0.87952957 -1.6243406 -1.0575875 0.043339413 -380.09989 0 512900 -380.09989 -380.09989 1.1069016 0.77226115 1.6207109 0.92773266 -380.09989 0 513000 -380.09989 -380.09989 0.0062717309 0.01339502 0.010644664 -0.005224491 -380.09989 0 513100 -380.09989 -380.09989 0.00081662113 0.00043106621 0.0017407678 0.00027802936 -380.09989 0 513200 -380.09989 -380.09989 0.00010853342 0.00013025672 6.6518903e-05 0.00012882464 -380.09989 0 513300 -380.09989 -380.09989 8.6875849e-07 8.4938303e-07 8.0748856e-07 9.4940387e-07 -380.09989 0 513400 -380.09989 -380.09989 -1.5036575e-09 -1.518053e-09 8.5255032e-09 -1.1518423e-08 -380.09989 0 513418 -380.09989 -380.09989 -8.7345261e-09 9.237333e-10 -6.7224751e-09 -2.0404837e-08 -380.09989 0 Loop time of 1.02648 on 1 procs for 849 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 = -380.098935098 -380.099894782 -380.099894782 Force two-norm initial, final = 0.459512 1.97505e-11 Force max component initial, final = 0.322625 1.78242e-11 Final line search alpha, max atom move = 1 1.78242e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89385 | 0.89385 | 0.89385 | 0.0 | 87.08 Neigh | 0.026164 | 0.026164 | 0.026164 | 0.0 | 2.55 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 2.75 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.09 Other | | 0.07719 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513418 -380.19161 -380.19161 81.261628 528.53763 -37.661182 -247.09157 -380.19161 0 513500 -380.19208 -380.19208 -0.46944216 -1.2935883 -2.0144068 1.8996687 -380.19208 0 513600 -380.19208 -380.19208 0.42182756 3.306071 -0.0058702381 -2.0347181 -380.19208 0 513700 -380.19208 -380.19208 0.002777504 0.1870798 -0.22235589 0.0436086 -380.19208 0 513800 -380.19208 -380.19208 -0.00036088209 -0.057850323 0.02393739 0.032830287 -380.19208 0 513900 -380.19208 -380.19208 3.4348397e-07 1.3727079e-05 -1.0564812e-05 -2.1318155e-06 -380.19208 0 514000 -380.19208 -380.19208 6.719672e-09 -5.1768199e-09 4.6850531e-08 -2.1514695e-08 -380.19208 0 514054 -380.19208 -380.19208 5.6133229e-10 1.7188772e-09 2.3357976e-10 -2.6846012e-10 -380.19208 0 Loop time of 0.605822 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.191608843 -380.192081428 -380.192081428 Force two-norm initial, final = 0.514656 2.74207e-12 Force max component initial, final = 0.46157 1.50061e-12 Final line search alpha, max atom move = 1 1.50061e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51149 | 0.51149 | 0.51149 | 0.0 | 84.43 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 4.08 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.94 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.10 Other | | 0.05109 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514054 -380.27546 -380.27546 100.59146 523.78158 -107.79582 -114.21138 -380.27546 0 514100 -380.27562 -380.27562 0.39989965 -8.1896788 18.427528 -9.0381506 -380.27562 0 514200 -380.27563 -380.27563 -0.033996584 0.35045613 -0.3555337 -0.096912179 -380.27563 0 514300 -380.27563 -380.27563 -0.0039926377 0.00049243592 -0.0076072812 -0.0048630678 -380.27563 0 514304 -380.27563 -380.27563 -0.004893994 -0.005254231 -0.0034355872 -0.0059921637 -380.27563 0 Loop time of 0.240766 on 1 procs for 250 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.275464668 -380.27562914 -380.27562914 Force two-norm initial, final = 0.47842 8.62425e-06 Force max component initial, final = 0.457425 5.23391e-06 Final line search alpha, max atom move = 1 5.23391e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20667 | 0.20667 | 0.20667 | 0.0 | 85.84 Neigh | 0.0059793 | 0.0059793 | 0.0059793 | 0.0 | 2.48 Comm | 0.0069392 | 0.0069392 | 0.0069392 | 0.0 | 2.88 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.10 Other | | 0.02087 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514304 -380.34243 -380.34243 85.095426 459.22414 -191.50066 -12.437203 -380.34243 0 514400 -380.34251 -380.34251 0.85772724 0.65538608 1.4123097 0.50548591 -380.34251 0 514500 -380.34251 -380.34251 -0.79452464 -1.0769005 -0.64383611 -0.66283727 -380.34251 0 514600 -380.34251 -380.34251 -0.32618654 -0.22215659 -0.26818128 -0.48822176 -380.34251 0 514700 -380.34251 -380.34251 -0.23239345 -0.36180721 -0.11559093 -0.2197822 -380.34251 0 514800 -380.34251 -380.34251 -0.00017413078 -0.00024638434 -0.00025547104 -2.0536945e-05 -380.34251 0 514900 -380.34251 -380.34251 -1.8185786e-07 -1.9578589e-06 -1.7975733e-06 3.2098586e-06 -380.34251 0 515000 -380.34251 -380.34251 -1.0117949e-06 -9.3548801e-07 -1.0374517e-06 -1.0624451e-06 -380.34251 0 515100 -380.34251 -380.34251 6.2740813e-08 3.941222e-08 9.627019e-08 5.2540028e-08 -380.34251 0 515104 -380.34251 -380.34251 9.5862733e-09 3.5288695e-08 1.4754531e-09 -8.0053288e-09 -380.34251 0 Loop time of 0.729069 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.342431772 -380.342514677 -380.342514677 Force two-norm initial, final = 0.43472 3.2186e-11 Force max component initial, final = 0.401069 3.08122e-11 Final line search alpha, max atom move = 1 3.08122e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64158 | 0.64158 | 0.64158 | 0.0 | 88.00 Neigh | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.22 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 2.79 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.06466 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 515104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515104 -380.38782 -380.38782 63.259128 380.01542 -230.03446 39.796425 -380.38782 0 515200 -380.38789 -380.38789 0.57972925 -0.35057242 -0.37707376 2.4668339 -380.38789 0 515300 -380.38789 -380.38789 -0.66018534 -0.36758624 -0.57074 -1.0422298 -380.38789 0 515400 -380.38789 -380.38789 0.012314893 -0.078056786 0.0769142 0.038087265 -380.38789 0 515500 -380.38789 -380.38789 0.0033041031 0.011307825 -0.0072727194 0.0058772043 -380.38789 0 515600 -380.38789 -380.38789 -4.029597e-07 -2.5450709e-07 -6.2068834e-07 -3.3368366e-07 -380.38789 0 515700 -380.38789 -380.38789 -6.3703526e-09 -1.1992757e-08 1.1584249e-09 -8.2767253e-09 -380.38789 0 515737 -380.38789 -380.38789 1.4881712e-09 1.0998743e-09 1.6433515e-09 1.7212879e-09 -380.38789 0 Loop time of 0.653872 on 1 procs for 633 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 = -380.387815019 -380.387887387 -380.387887387 Force two-norm initial, final = 0.38966 3.96892e-12 Force max component initial, final = 0.33191 1.50346e-12 Final line search alpha, max atom move = 1 1.50346e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56953 | 0.56953 | 0.56953 | 0.0 | 87.10 Neigh | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.18 Comm | 0.028734 | 0.028734 | 0.028734 | 0.0 | 4.39 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05373 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 515737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515737 -380.41096 -380.41096 44.635927 297.57712 -213.8769 50.207554 -380.41096 0 515800 -380.41102 -380.41102 1.9116922 4.8493965 1.6953594 -0.80967952 -380.41102 0 515900 -380.41102 -380.41102 -0.072052894 -0.034892341 -0.058599644 -0.1226667 -380.41102 0 516000 -380.41102 -380.41102 -0.0030463325 -0.0025742862 -0.022316386 0.015751675 -380.41102 0 516100 -380.41102 -380.41102 6.2780967e-06 -2.5520358e-05 3.3493194e-05 1.0861454e-05 -380.41102 0 516200 -380.41102 -380.41102 -2.171167e-08 4.1803245e-08 1.6240318e-07 -2.6934143e-07 -380.41102 0 516300 -380.41102 -380.41102 1.4457404e-08 1.1574756e-08 2.3483205e-08 8.3142527e-09 -380.41102 0 516366 -380.41102 -380.41102 -4.8496612e-09 1.3261963e-08 -1.3111751e-09 -2.6499771e-08 -380.41102 0 Loop time of 0.610003 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410955388 -380.411015934 -380.411015934 Force two-norm initial, final = 0.323372 2.81683e-11 Force max component initial, final = 0.25992 2.31468e-11 Final line search alpha, max atom move = 1 2.31468e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53105 | 0.53105 | 0.53105 | 0.0 | 87.06 Neigh | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 0.66 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 2.87 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.05665 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 516366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516366 -380.41326 -380.41326 26.261103 189.98134 -166.09475 54.896717 -380.41326 0 516400 -380.4133 -380.4133 -4.7912473 4.497492 -6.6402147 -12.231019 -380.4133 0 516500 -380.41331 -380.41331 -0.16464212 -1.7009604 -1.130643 2.337677 -380.41331 0 516600 -380.41331 -380.41331 0.40652156 0.29086548 0.51107552 0.41762368 -380.41331 0 516700 -380.41331 -380.41331 -0.011341158 0.29450138 -0.050931522 -0.27759333 -380.41331 0 516800 -380.41331 -380.41331 0.00078999406 0.00067666583 0.0013544519 0.00033886448 -380.41331 0 516900 -380.41331 -380.41331 1.1095458e-06 -1.0461386e-06 -1.1483766e-05 1.5858542e-05 -380.41331 0 517000 -380.41331 -380.41331 2.859033e-08 1.4939221e-07 5.8643308e-08 -1.2226453e-07 -380.41331 0 517100 -380.41331 -380.41331 5.3745383e-08 2.5815915e-08 5.8267062e-08 7.7153173e-08 -380.41331 0 517173 -380.41331 -380.41331 2.9080147e-09 4.729292e-09 1.1112155e-09 2.8835367e-09 -380.41331 0 Loop time of 0.877563 on 1 procs for 807 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 = -380.413262528 -380.413306591 -380.413306591 Force two-norm initial, final = 0.22613 6.22809e-12 Force max component initial, final = 0.165946 4.13055e-12 Final line search alpha, max atom move = 1 4.13055e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78289 | 0.78289 | 0.78289 | 0.0 | 89.21 Neigh | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 2.32 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.07263 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 517173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517173 -380.3963 -380.3963 15.469933 70.035491 -106.35404 82.728346 -380.3963 0 517200 -380.39634 -380.39634 -1.3051717 -1.171704 -2.4959831 -0.24782804 -380.39634 0 517300 -380.39634 -380.39634 0.36296712 0.93173102 1.2161248 -1.0589544 -380.39634 0 517400 -380.39634 -380.39634 -0.3683535 -0.27753601 0.50170353 -1.329228 -380.39634 0 517500 -380.39635 -380.39635 1.155043 0.26473932 0.884847 2.3155428 -380.39635 0 517600 -380.39635 -380.39635 -0.0089372299 -0.011882511 -0.010812903 -0.0041162758 -380.39635 0 517700 -380.39635 -380.39635 -7.1571946e-05 -1.8443358e-05 -0.00022687864 3.0606159e-05 -380.39635 0 517800 -380.39635 -380.39635 -9.0135925e-08 -1.7702983e-07 -9.9839849e-08 6.4619079e-09 -380.39635 0 517900 -380.39635 -380.39635 6.4210251e-09 -3.5567985e-08 3.4711827e-08 2.0119233e-08 -380.39635 0 517934 -380.39635 -380.39635 1.602118e-09 5.3563569e-09 -9.3359847e-10 3.8359549e-10 -380.39635 0 Loop time of 0.782891 on 1 procs for 761 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 = -380.396299355 -380.396345133 -380.396345133 Force two-norm initial, final = 0.134003 7.51623e-12 Force max component initial, final = 0.0929016 4.67876e-12 Final line search alpha, max atom move = 1 4.67876e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68805 | 0.68805 | 0.68805 | 0.0 | 87.89 Neigh | 0.0032055 | 0.0032055 | 0.0032055 | 0.0 | 0.41 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 2.58 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.07049 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 517934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517934 -380.36127 -380.36127 6.9977948 -52.762001 -45.650296 119.40568 -380.36127 0 518000 -380.36133 -380.36133 1.5826674 3.5414657 5.3082101 -4.1016735 -380.36133 0 518100 -380.36133 -380.36133 1.8425119 1.5636735 1.9829594 1.9809027 -380.36133 0 518200 -380.36133 -380.36133 0.97097305 0.89288322 1.1703194 0.84971655 -380.36133 0 518300 -380.36133 -380.36133 -0.78732056 -1.3034066 -0.14213678 -0.91641829 -380.36133 0 518400 -380.36133 -380.36133 -0.0086822088 0.0064646376 -0.027463439 -0.0050478246 -380.36133 0 518500 -380.36133 -380.36133 -0.01335767 -0.018135971 -0.0049749148 -0.016962123 -380.36133 0 518600 -380.36133 -380.36133 -0.0015565452 -0.0011776752 -0.0034176722 -7.428809e-05 -380.36133 0 518700 -380.36133 -380.36133 -2.3146481e-08 -1.5535121e-06 -1.1885817e-06 2.6726543e-06 -380.36133 0 518792 -380.36133 -380.36133 6.8865987e-09 -1.0132808e-09 -1.3038082e-09 2.2976885e-08 -380.36133 0 Loop time of 0.78575 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.361265513 -380.361330029 -380.361330029 Force two-norm initial, final = 0.122874 3.00254e-11 Force max component initial, final = 0.104305 2.00699e-11 Final line search alpha, max atom move = 1 2.00699e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68561 | 0.68561 | 0.68561 | 0.0 | 87.26 Neigh | 0.004828 | 0.004828 | 0.004828 | 0.0 | 0.61 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 2.88 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.11 Other | | 0.07167 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518792 -380.30873 -380.30873 1.4208205 -165.57607 11.640981 158.19755 -380.30873 0 518800 -380.3088 -380.3088 -13.913959 4.4898624 13.33153 -59.563269 -380.3088 0 518900 -380.30883 -380.30883 0.39038182 0.52591978 0.36267904 0.28254665 -380.30883 0 519000 -380.30883 -380.30883 0.017453619 0.025114063 0.0040014586 0.023245336 -380.30883 0 519100 -380.30883 -380.30883 0.0011744196 0.0026329552 0.0075614609 -0.0066711572 -380.30883 0 519200 -380.30883 -380.30883 -5.8441916e-07 2.2397285e-08 2.2060076e-06 -3.9816623e-06 -380.30883 0 519300 -380.30883 -380.30883 2.3485527e-08 1.7404184e-08 3.2820419e-08 2.0231978e-08 -380.30883 0 519349 -380.30883 -380.30883 -1.3784859e-08 -1.8166419e-08 1.2567187e-08 -3.5755345e-08 -380.30883 0 Loop time of 0.87956 on 1 procs for 557 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 = -380.308730796 -380.308832149 -380.308832149 Force two-norm initial, final = 0.202163 3.68011e-11 Force max component initial, final = 0.14464 3.12315e-11 Final line search alpha, max atom move = 1 3.12315e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72861 | 0.72861 | 0.72861 | 0.0 | 82.84 Neigh | 0.016431 | 0.016431 | 0.016431 | 0.0 | 1.87 Comm | 0.025768 | 0.025768 | 0.025768 | 0.0 | 2.93 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.07 Other | | 0.108 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519349 -380.23855 -380.23855 10.630057 -242.73794 59.957995 214.67011 -380.23855 0 519400 -380.23874 -380.23874 -5.8751006 -7.5205431 -6.1047884 -3.9999704 -380.23874 0 519500 -380.23874 -380.23874 0.67879913 -0.47031101 2.0152055 0.49150294 -380.23874 0 519600 -380.23874 -380.23874 -0.0070430899 0.044558125 -0.060791715 -0.0048956793 -380.23874 0 519700 -380.23874 -380.23874 0.00093223152 0.00082052338 0.0010352085 0.0009409627 -380.23874 0 519723 -380.23874 -380.23874 -1.1375073e-06 -4.165395e-05 -2.8858827e-05 6.7100255e-05 -380.23874 0 Loop time of 0.562118 on 1 procs for 374 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 = -380.238551518 -380.238743104 -380.238743104 Force two-norm initial, final = 0.29066 2.15957e-07 Force max component initial, final = 0.212048 5.86103e-08 Final line search alpha, max atom move = 1 5.86103e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48678 | 0.48678 | 0.48678 | 0.0 | 86.60 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 3.32 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.08 Other | | 0.04247 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519723 -380.15096 -380.15096 25.320947 -310.13722 87.390439 298.70962 -380.15096 0 519800 -380.15138 -380.15138 -8.8244644 -2.673957 -7.3364535 -16.462983 -380.15138 0 519900 -380.15138 -380.15138 -0.40829881 -0.48648258 -0.58424503 -0.15416883 -380.15138 0 520000 -380.15138 -380.15138 -0.0002251514 -0.00064124004 -0.00023617484 0.00020196068 -380.15138 0 520100 -380.15138 -380.15138 -0.00054671541 -0.00073382497 -0.00070216634 -0.00020415493 -380.15138 0 520200 -380.15138 -380.15138 -1.6204776e-08 -1.5537354e-08 -2.0493742e-08 -1.2583232e-08 -380.15138 0 520265 -380.15138 -380.15138 -1.2565642e-08 -1.0322799e-09 -1.3586515e-08 -2.3078131e-08 -380.15138 0 Loop time of 0.701011 on 1 procs for 542 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 = -380.15096011 -380.151383273 -380.151383273 Force two-norm initial, final = 0.389404 2.36945e-11 Force max component initial, final = 0.27093 2.0158e-11 Final line search alpha, max atom move = 1 2.0158e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58509 | 0.58509 | 0.58509 | 0.0 | 83.46 Neigh | 0.023122 | 0.023122 | 0.023122 | 0.0 | 3.30 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 2.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.11 Other | | 0.0723 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 42 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 : 520265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520265 -380.0923 -380.0923 -16.825756 4.7832741 -273.85569 218.59515 -380.0923 0 520300 -380.09255 -380.09255 -1.7844379 2.5027545 -5.0558518 -2.8002163 -380.09255 0 520400 -380.09256 -380.09256 -0.12321546 -0.211921 -0.36704745 0.20932207 -380.09256 0 520500 -380.09256 -380.09256 -0.1888159 -0.18170457 -0.22045441 -0.1642887 -380.09256 0 520600 -380.09256 -380.09256 -0.071821561 -0.068080227 -0.068814399 -0.078570056 -380.09256 0 520691 -380.09256 -380.09256 0.00057969161 0.0041590277 0.0023029422 -0.0047228951 -380.09256 0 Loop time of 0.744061 on 1 procs for 426 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 = -380.092304849 -380.092556468 -380.092556468 Force two-norm initial, final = 0.310583 5.88504e-06 Force max component initial, final = 0.239242 4.12541e-06 Final line search alpha, max atom move = 1 4.12541e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62509 | 0.62509 | 0.62509 | 0.0 | 84.01 Neigh | 0.023839 | 0.023839 | 0.023839 | 0.0 | 3.20 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 3.53 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.07 Other | | 0.06827 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 46 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 : 520691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520691 -379.97871 -379.97871 5.6115055 -440.39413 35.934118 421.29453 -379.97871 0 520700 -379.97965 -379.97965 212.33048 13.679833 262.54604 360.76557 -379.97965 0 520800 -379.97984 -379.97984 -0.93147032 2.2841611 -1.7245576 -3.3540144 -379.97984 0 520900 -379.97984 -379.97984 0.061899122 0.078818542 0.081160398 0.025718425 -379.97984 0 521000 -379.97984 -379.97984 0.00015160404 -0.00057553666 -0.0016359828 0.0026663316 -379.97984 0 521100 -379.97984 -379.97984 -4.959749e-07 -1.6020216e-05 -1.6226455e-05 3.0758746e-05 -379.97984 0 521200 -379.97984 -379.97984 6.0761819e-09 -2.0205457e-08 1.771492e-08 2.0719082e-08 -379.97984 0 521256 -379.97984 -379.97984 2.5101746e-08 4.0923772e-08 1.3457761e-08 2.0923706e-08 -379.97984 0 Loop time of 0.697891 on 1 procs for 565 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 = -379.978705154 -379.979840312 -379.979840312 Force two-norm initial, final = 0.545577 4.2441e-11 Force max component initial, final = 0.38473 3.57634e-11 Final line search alpha, max atom move = 1 3.57634e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58559 | 0.58559 | 0.58559 | 0.0 | 83.91 Neigh | 0.029264 | 0.029264 | 0.029264 | 0.0 | 4.19 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 2.90 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.10 Other | | 0.06202 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521256 -379.85833 -379.85833 43.423421 -414.40586 62.185471 482.49065 -379.85833 0 521300 -379.85995 -379.85995 0.68652471 1.8892149 39.489868 -39.319508 -379.85995 0 521400 -379.86 -379.86 0.22593149 -0.56628366 2.6609188 -1.4168407 -379.86 0 521500 -379.86 -379.86 0.41730343 1.7232996 0.31036405 -0.78175338 -379.86 0 521600 -379.86 -379.86 0.018796341 -0.80652739 0.35572485 0.50719157 -379.86 0 521700 -379.86 -379.86 0.012432372 0.0071067944 0.014490703 0.015699619 -379.86 0 521800 -379.86 -379.86 4.3173897e-06 1.9806485e-05 -4.965103e-06 -1.8892133e-06 -379.86 0 521900 -379.86 -379.86 1.9932143e-07 2.2590947e-07 6.0635191e-08 3.1141962e-07 -379.86 0 522000 -379.86 -379.86 -4.8721176e-10 1.7083974e-09 5.1323332e-09 -8.3023659e-09 -379.86 0 522060 -379.86 -379.86 3.4897275e-09 1.9703144e-09 3.0965665e-09 5.4023018e-09 -379.86 0 Loop time of 1.33552 on 1 procs for 804 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 = -379.858326166 -379.859997725 -379.859997725 Force two-norm initial, final = 0.575727 5.99386e-12 Force max component initial, final = 0.421518 4.71881e-12 Final line search alpha, max atom move = 1 4.71881e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 86.07 Neigh | 0.040143 | 0.040143 | 0.040143 | 0.0 | 3.01 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 2.10 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.07 Other | | 0.1167 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 522060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522060 -379.74027 -379.74027 112.57276 -279.30879 95.613032 521.41403 -379.74027 0 522100 -379.74222 -379.74222 -4.5944049 29.347341 -4.9560584 -38.174497 -379.74222 0 522200 -379.74235 -379.74235 -8.58116 -7.2718355 -11.838566 -6.633078 -379.74235 0 522300 -379.74235 -379.74235 0.97048847 0.35110574 -0.62245321 3.1828129 -379.74235 0 522400 -379.74236 -379.74236 0.0030697355 -0.1965537 -0.046757128 0.25252003 -379.74236 0 522500 -379.74236 -379.74236 0.0006752853 0.0064796741 0.0012425623 -0.0056963806 -379.74236 0 522600 -379.74236 -379.74236 -3.1447377e-06 1.7323306e-05 -7.6767647e-05 5.0010128e-05 -379.74236 0 522700 -379.74236 -379.74236 -6.2111528e-07 -2.0400027e-06 1.9079597e-06 -1.7313029e-06 -379.74236 0 522718 -379.74236 -379.74236 -2.9752293e-07 1.0744827e-06 -2.1388342e-08 -1.9456631e-06 -379.74236 0 Loop time of 0.804775 on 1 procs for 658 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 = -379.740266618 -379.742355477 -379.742355477 Force two-norm initial, final = 0.546024 1.96446e-09 Force max component initial, final = 0.455559 1.69976e-09 Final line search alpha, max atom move = 1 1.69976e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59581 | 0.59581 | 0.59581 | 0.0 | 74.03 Neigh | 0.10974 | 0.10974 | 0.10974 | 0.0 | 13.64 Comm | 0.033812 | 0.033812 | 0.033812 | 0.0 | 4.20 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.08 Other | | 0.06465 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522718 -379.63473 -379.63473 162.19417 -146.87941 107.51475 525.94717 -379.63473 0 522800 -379.63682 -379.63682 9.115205 -1.555755 -10.663745 39.565115 -379.63682 0 522900 -379.63688 -379.63688 15.21046 17.553496 25.656117 2.4217672 -379.63688 0 523000 -379.63688 -379.63688 -4.6045284 -2.7524583 -4.5432738 -6.5178531 -379.63688 0 523100 -379.63689 -379.63689 0.291797 -0.13223029 0.50765299 0.49996829 -379.63689 0 523200 -379.63689 -379.63689 0.0041581841 -0.0046158628 0.021523187 -0.0044327715 -379.63689 0 523300 -379.63689 -379.63689 -0.00075586299 -0.0010302347 -0.0016180016 0.00038064735 -379.63689 0 523387 -379.63689 -379.63689 0.0018407532 0.00070049139 0.0026868172 0.002134951 -379.63689 0 Loop time of 0.783876 on 1 procs for 669 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 = -379.634726183 -379.636885175 -379.636885175 Force two-norm initial, final = 0.50946 3.0701e-06 Force max component initial, final = 0.459593 2.34821e-06 Final line search alpha, max atom move = 1 2.34821e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5811 | 0.5811 | 0.5811 | 0.0 | 74.13 Neigh | 0.11636 | 0.11636 | 0.11636 | 0.0 | 14.84 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 3.34 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.05941 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 227 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 : 523387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523387 -379.54916 -379.54916 138.22352 -149.75744 91.517512 472.91048 -379.54916 0 523400 -379.5505 -379.5505 -82.470356 -58.625662 -118.17704 -70.608365 -379.5505 0 523500 -379.55079 -379.55079 3.5245709 -2.8704486 21.3286 -7.8844385 -379.55079 0 523600 -379.55081 -379.55081 1.0931518 0.059100009 -0.28330552 3.5036608 -379.55081 0 523700 -379.55081 -379.55081 0.85862686 -0.40151539 0.036102855 2.9412931 -379.55081 0 523800 -379.55081 -379.55081 0.39175984 0.22967793 0.25405633 0.69154524 -379.55081 0 523900 -379.55081 -379.55081 0.23960875 0.085218022 0.26781088 0.36579736 -379.55081 0 524000 -379.55081 -379.55081 0.15266411 0.25292856 0.15570919 0.049354591 -379.55081 0 524100 -379.55081 -379.55081 0.001434115 -0.0037993205 -0.0028008196 0.010902485 -379.55081 0 524200 -379.55081 -379.55081 -2.0597123e-07 1.0370904e-05 8.8853273e-06 -1.9874145e-05 -379.55081 0 524300 -379.55081 -379.55081 3.9233801e-08 1.2138584e-08 5.6212974e-08 4.9349846e-08 -379.55081 0 524400 -379.55081 -379.55081 3.376011e-09 6.9873787e-09 -5.0078215e-09 8.1484756e-09 -379.55081 0 524427 -379.55081 -379.55081 -7.4693449e-09 -2.2047373e-08 -1.0449453e-08 1.0088792e-08 -379.55081 0 Loop time of 1.24943 on 1 procs for 1040 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 = -379.549163641 -379.5508111 -379.5508111 Force two-norm initial, final = 0.458187 2.32947e-11 Force max component initial, final = 0.413342 1.92764e-11 Final line search alpha, max atom move = 1 1.92764e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 84.31 Neigh | 0.055277 | 0.055277 | 0.055277 | 0.0 | 4.42 Comm | 0.030726 | 0.030726 | 0.030726 | 0.0 | 2.46 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.08 Other | | 0.1089 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524427 -379.48509 -379.48509 43.893708 -306.54332 72.364123 365.86032 -379.48509 0 524500 -379.48594 -379.48594 5.5705248 4.3357393 6.2374382 6.138397 -379.48594 0 524600 -379.48594 -379.48594 3.4499303 3.5199628 3.532435 3.2973931 -379.48594 0 524700 -379.48594 -379.48594 0.10005659 0.68620871 -0.77481723 0.3887783 -379.48594 0 524800 -379.48594 -379.48594 0.81476715 0.90402724 1.0819272 0.45834697 -379.48594 0 524900 -379.48594 -379.48594 -0.21459709 -0.1310381 -0.404414 -0.10833915 -379.48594 0 525000 -379.48594 -379.48594 -0.019117572 -0.0066322746 -0.24173951 0.19101906 -379.48594 0 525100 -379.48594 -379.48594 -0.003178953 -0.047144672 0.052904026 -0.015296213 -379.48594 0 525200 -379.48594 -379.48594 -6.8212958e-05 -1.27556e-05 -2.8883249e-05 -0.00016300003 -379.48594 0 525300 -379.48594 -379.48594 -4.3846684e-07 -1.0138545e-06 1.8100784e-07 -4.8255387e-07 -379.48594 0 525400 -379.48594 -379.48594 -3.4524153e-08 -4.8895002e-08 -3.6177261e-08 -1.8500197e-08 -379.48594 0 525435 -379.48594 -379.48594 -1.4742789e-10 -1.0788975e-09 -1.4629402e-10 7.8290789e-10 -379.48594 0 Loop time of 1.05115 on 1 procs for 1008 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 = -379.485094502 -379.485944298 -379.485944298 Force two-norm initial, final = 0.42961 4.13037e-12 Force max component initial, final = 0.319846 9.45846e-13 Final line search alpha, max atom move = 1 9.45846e-13 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90306 | 0.90306 | 0.90306 | 0.0 | 85.91 Neigh | 0.020427 | 0.020427 | 0.020427 | 0.0 | 1.94 Comm | 0.039964 | 0.039964 | 0.039964 | 0.0 | 3.80 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.09 Other | | 0.08653 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 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 : 525435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525435 -379.44236 -379.44236 21.978323 -283.57822 56.557204 292.95599 -379.44236 0 525500 -379.44278 -379.44278 3.2694565 3.4515628 4.2907723 2.0660345 -379.44278 0 525600 -379.44278 -379.44278 1.7885915 3.3702492 1.9827914 0.012734033 -379.44278 0 525700 -379.44278 -379.44278 0.31028324 0.27184546 0.54147245 0.11753183 -379.44278 0 525800 -379.44278 -379.44278 0.017714472 -0.022925098 0.0036378801 0.072430635 -379.44278 0 525900 -379.44278 -379.44278 5.6003667e-06 3.1619133e-06 4.5170181e-06 9.1221688e-06 -379.44278 0 526000 -379.44278 -379.44278 -5.5855686e-08 -6.8015397e-09 -2.2553525e-08 -1.3821199e-07 -379.44278 0 526060 -379.44278 -379.44278 -1.1883802e-08 -5.0571983e-09 -7.2106227e-09 -2.3383585e-08 -379.44278 0 Loop time of 0.618704 on 1 procs for 625 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.442356639 -379.442784869 -379.442784869 Force two-norm initial, final = 0.363105 2.26368e-11 Force max component initial, final = 0.256145 2.04431e-11 Final line search alpha, max atom move = 1 2.04431e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52896 | 0.52896 | 0.52896 | 0.0 | 85.50 Neigh | 0.018775 | 0.018775 | 0.018775 | 0.0 | 3.03 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 2.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.10 Other | | 0.05279 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526060 -379.42372 -379.42372 61.680869 -94.121883 37.525677 241.63881 -379.42372 0 526100 -379.42389 -379.42389 5.3132502 28.603095 25.786404 -38.449749 -379.42389 0 526200 -379.42393 -379.42393 0.07233745 0.42905229 -0.37759696 0.16555702 -379.42393 0 526300 -379.42393 -379.42393 0.49737012 0.5710012 0.52354255 0.39756659 -379.42393 0 526400 -379.42393 -379.42393 0.0011399859 -0.00057301049 0.00069304414 0.0032999242 -379.42393 0 526500 -379.42393 -379.42393 -3.5260477e-05 -3.2648e-05 -3.8075688e-05 -3.5057744e-05 -379.42393 0 526502 -379.42393 -379.42393 1.5449374e-07 -2.8004758e-07 6.9914385e-07 4.4384932e-08 -379.42393 0 Loop time of 0.482054 on 1 procs for 442 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.423716462 -379.423927368 -379.423927368 Force two-norm initial, final = 0.230892 1.19698e-08 Force max component initial, final = 0.211296 2.7741e-09 Final line search alpha, max atom move = 1 2.7741e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38962 | 0.38962 | 0.38962 | 0.0 | 80.82 Neigh | 0.030595 | 0.030595 | 0.030595 | 0.0 | 6.35 Comm | 0.01332 | 0.01332 | 0.01332 | 0.0 | 2.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.09 Other | | 0.04801 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 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 : 526502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526502 -379.43095 -379.43095 100.13607 122.50367 14.472724 163.43181 -379.43095 0 526600 -379.43102 -379.43102 3.0223907 11.111698 -2.5171727 0.47264726 -379.43102 0 526700 -379.43102 -379.43102 1.1202782 0.2160712 -1.391404 4.5361675 -379.43102 0 526800 -379.43102 -379.43102 0.34677936 2.2555912 0.78781139 -2.0030645 -379.43102 0 526900 -379.43102 -379.43102 0.17746148 0.15933729 -0.42785718 0.80090432 -379.43102 0 527000 -379.43102 -379.43102 -0.004514518 -0.0089385031 -0.025824166 0.021219115 -379.43102 0 527018 -379.43102 -379.43102 0.0013348033 -0.037773907 -0.068327677 0.11010599 -379.43102 0 Loop time of 1.00414 on 1 procs for 516 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 = -379.430950374 -379.431021715 -379.431021715 Force two-norm initial, final = 0.179838 0.000121623 Force max component initial, final = 0.142925 9.62917e-05 Final line search alpha, max atom move = 1 9.62917e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87078 | 0.87078 | 0.87078 | 0.0 | 86.72 Neigh | 0.01325 | 0.01325 | 0.01325 | 0.0 | 1.32 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 3.38 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.05 Other | | 0.08551 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527018 -379.46322 -379.46322 93.98233 270.11911 -11.793583 23.621466 -379.46322 0 527100 -379.46331 -379.46331 1.4404137 1.746419 2.8848599 -0.31003763 -379.46331 0 527200 -379.46331 -379.46331 -0.049939561 -0.59209484 -0.39943125 0.8417074 -379.46331 0 527300 -379.46331 -379.46331 -0.098361423 0.54373924 -0.16221317 -0.67661033 -379.46331 0 527400 -379.46331 -379.46331 0.37620817 0.42381678 0.38109463 0.32371309 -379.46331 0 527500 -379.46331 -379.46331 -0.0093199145 -0.023005698 -0.023287391 0.018333345 -379.46331 0 527600 -379.46331 -379.46331 -0.0052500712 -0.0087746103 0.01051242 -0.017488024 -379.46331 0 527700 -379.46331 -379.46331 0.002107659 0.002917829 0.0026673379 0.00073781027 -379.46331 0 527800 -379.46331 -379.46331 -2.2117961e-06 -9.3088306e-06 -5.0458349e-06 7.7192771e-06 -379.46331 0 527900 -379.46331 -379.46331 2.4776295e-09 3.845011e-09 8.7993227e-10 2.7079453e-09 -379.46331 0 527926 -379.46331 -379.46331 2.3467383e-09 2.0141142e-09 6.0617916e-09 -1.035691e-09 -379.46331 0 Loop time of 1.3583 on 1 procs for 908 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 = -379.463215941 -379.463312753 -379.463312753 Force two-norm initial, final = 0.239434 6.83857e-12 Force max component initial, final = 0.236248 5.30225e-12 Final line search alpha, max atom move = 1 5.30225e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 88.94 Neigh | 0.0072532 | 0.0072532 | 0.0072532 | 0.0 | 0.53 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 2.09 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.1136 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527926 -379.51873 -379.51873 -0.36282869 242.36945 -43.878569 -199.57936 -379.51873 0 528000 -379.51934 -379.51934 -42.594968 -56.809038 -39.879209 -31.096656 -379.51934 0 528100 -379.51938 -379.51938 -0.31523339 3.2787926 -1.4653927 -2.7591001 -379.51938 0 528200 -379.51938 -379.51938 0.34207797 -0.66091134 0.41104207 1.2761032 -379.51938 0 528300 -379.51938 -379.51938 0.005705735 0.01854289 0.033797861 -0.035223546 -379.51938 0 528400 -379.51938 -379.51938 0.00078987766 0.0007690459 0.00097160109 0.00062898601 -379.51938 0 528500 -379.51938 -379.51938 3.9625568e-07 6.5184886e-07 3.9337694e-07 1.4354124e-07 -379.51938 0 528600 -379.51938 -379.51938 -1.3909176e-07 -1.0518991e-07 -1.412482e-07 -1.7083718e-07 -379.51938 0 528622 -379.51938 -379.51938 -1.7616715e-09 2.7312793e-08 -1.1068038e-08 -2.1529769e-08 -379.51938 0 Loop time of 0.806208 on 1 procs for 696 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 = -379.51872554 -379.519378227 -379.519378227 Force two-norm initial, final = 0.286563 3.33947e-11 Force max component initial, final = 0.211985 2.38828e-11 Final line search alpha, max atom move = 1 2.38828e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65749 | 0.65749 | 0.65749 | 0.0 | 81.55 Neigh | 0.047592 | 0.047592 | 0.047592 | 0.0 | 5.90 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 2.60 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.08 Other | | 0.07933 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528622 -379.59849 -379.59849 -170.32772 45.558528 -84.806991 -471.7347 -379.59849 0 528700 -379.6006 -379.6006 -5.2190164 8.8277804 -18.433541 -6.0512884 -379.6006 0 528800 -379.60063 -379.60063 -0.10236959 -0.12436661 0.048734092 -0.23147624 -379.60063 0 528900 -379.60063 -379.60063 0.086887586 -0.044941292 0.50929065 -0.2036866 -379.60063 0 529000 -379.60063 -379.60063 1.0417895 1.4222493 0.71333802 0.98978111 -379.60063 0 529100 -379.60063 -379.60063 0.03446143 -0.045959076 0.14427218 0.0050711826 -379.60063 0 529200 -379.60063 -379.60063 0.00081294827 0.0010047434 0.0035715587 -0.0021374574 -379.60063 0 529300 -379.60063 -379.60063 4.4779068e-05 -3.2266638e-05 0.00015148496 1.5118886e-05 -379.60063 0 529400 -379.60063 -379.60063 -1.9959703e-07 -1.4038733e-07 -2.6631538e-07 -1.9208839e-07 -379.60063 0 529500 -379.60063 -379.60063 2.2155515e-08 4.323839e-08 3.46095e-09 1.9767204e-08 -379.60063 0 529511 -379.60063 -379.60063 -2.4112621e-09 -1.6094224e-09 -7.4178788e-09 1.7935149e-09 -379.60063 0 Loop time of 1.06245 on 1 procs for 889 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 = -379.598486822 -379.600627562 -379.600627562 Force two-norm initial, final = 0.43995 1.14515e-11 Force max component initial, final = 0.412547 6.48515e-12 Final line search alpha, max atom move = 1 6.48515e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91113 | 0.91113 | 0.91113 | 0.0 | 85.76 Neigh | 0.028792 | 0.028792 | 0.028792 | 0.0 | 2.71 Comm | 0.046054 | 0.046054 | 0.046054 | 0.0 | 4.33 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.08 Other | | 0.07542 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529511 -379.70397 -379.70397 -227.94508 42.666613 -101.70028 -624.80158 -379.70397 0 529600 -379.70712 -379.70712 18.93863 44.259781 36.96809 -24.41198 -379.70712 0 529700 -379.70715 -379.70715 -0.24662811 0.0097891027 -1.3787696 0.62909621 -379.70715 0 529800 -379.70715 -379.70715 1.7186777 2.3719046 2.7489616 0.03516704 -379.70715 0 529900 -379.70715 -379.70715 -0.014703819 -0.027722279 -0.012684569 -0.0037046103 -379.70715 0 530000 -379.70715 -379.70715 -0.00011861106 -0.00033686875 0.00029157163 -0.00031053607 -379.70715 0 530100 -379.70715 -379.70715 -2.5880848e-05 -2.1420129e-05 -9.2531306e-05 3.630889e-05 -379.70715 0 530200 -379.70715 -379.70715 -3.2789589e-07 -3.7275417e-07 -3.8292631e-07 -2.2800718e-07 -379.70715 0 530300 -379.70715 -379.70715 -3.5419742e-09 3.3521945e-08 -2.8121882e-08 -1.6025985e-08 -379.70715 0 530322 -379.70715 -379.70715 -1.5105345e-08 -3.5812411e-08 -1.0775291e-08 1.271666e-09 -379.70715 0 Loop time of 0.960494 on 1 procs for 811 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 = -379.70397005 -379.707146995 -379.707146995 Force two-norm initial, final = 0.577434 3.30343e-11 Force max component initial, final = 0.54623 3.1295e-11 Final line search alpha, max atom move = 1 3.1295e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78374 | 0.78374 | 0.78374 | 0.0 | 81.60 Neigh | 0.063193 | 0.063193 | 0.063193 | 0.0 | 6.58 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 2.78 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.08 Other | | 0.0859 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530322 -379.82891 -379.82891 -158.42344 231.95919 -82.552093 -624.67742 -379.82891 0 530400 -379.83179 -379.83179 -8.2755293 -6.2993593 -11.25445 -7.2727786 -379.83179 0 530500 -379.83182 -379.83182 -2.9695407 -7.121681 2.3535674 -4.1405086 -379.83182 0 530600 -379.83182 -379.83182 -0.17574378 -0.48018593 1.4321111 -1.4791565 -379.83182 0 530689 -379.83182 -379.83182 -0.053767515 0.024744493 -0.10110822 -0.084938817 -379.83182 0 Loop time of 0.675724 on 1 procs for 367 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 = -379.828913701 -379.831821534 -379.831821534 Force two-norm initial, final = 0.608971 0.000120278 Force max component initial, final = 0.545919 8.8345e-05 Final line search alpha, max atom move = 1 8.8345e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55394 | 0.55394 | 0.55394 | 0.0 | 81.98 Neigh | 0.031939 | 0.031939 | 0.031939 | 0.0 | 4.73 Comm | 0.040413 | 0.040413 | 0.040413 | 0.0 | 5.98 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.06 Other | | 0.04897 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 530689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530689 -379.96075 -379.96075 -45.969192 434.36041 -43.795039 -528.47295 -379.96075 0 530700 -379.96233 -379.96233 350.5861 405.11613 298.01077 348.63139 -379.96233 0 530800 -379.96276 -379.96276 -1.5591204 -0.67411943 -3.3407462 -0.66249563 -379.96276 0 530900 -379.96276 -379.96276 4.3463481 3.4376582 2.28181 7.3195762 -379.96276 0 531000 -379.96276 -379.96276 -0.31344826 -1.3627644 -0.46586694 0.88828659 -379.96276 0 531100 -379.96277 -379.96277 0.089132205 0.14303994 0.11706428 0.0072923972 -379.96277 0 531200 -379.96277 -379.96277 -0.0058818951 0.01602492 -0.025102442 -0.0085681636 -379.96277 0 531300 -379.96277 -379.96277 -0.0012051563 -0.00015579227 -0.0020566156 -0.0014030609 -379.96277 0 531400 -379.96277 -379.96277 0.0015959352 0.0016306069 0.0015496395 0.0016075593 -379.96277 0 531500 -379.96277 -379.96277 1.5991259e-07 1.6809825e-07 1.5344941e-07 1.5819012e-07 -379.96277 0 531600 -379.96277 -379.96277 2.4464448e-09 4.7324419e-09 1.2692796e-09 1.3376129e-09 -379.96277 0 531625 -379.96277 -379.96277 -6.9129177e-09 -8.2272642e-09 -8.5026139e-09 -4.0088751e-09 -379.96277 0 Loop time of 1.45265 on 1 procs for 936 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 = -379.960751808 -379.962765161 -379.962765161 Force two-norm initial, final = 0.615745 1.13142e-11 Force max component initial, final = 0.461723 7.42874e-12 Final line search alpha, max atom move = 1 7.42874e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 87.89 Neigh | 0.031469 | 0.031469 | 0.031469 | 0.0 | 2.17 Comm | 0.031512 | 0.031512 | 0.031512 | 0.0 | 2.17 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.07 Other | | 0.1116 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 531625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531625 -380.08706 -380.08706 26.877447 496.99467 -13.296686 -403.06564 -380.08706 0 531700 -380.0882 -380.0882 1.8129577 -0.40012741 -6.5887722 12.427773 -380.0882 0 531800 -380.08822 -380.08822 -1.0408227 0.12064126 1.0541292 -4.2972386 -380.08822 0 531900 -380.08822 -380.08822 0.045114108 -0.040339418 0.11879226 0.056889478 -380.08822 0 532000 -380.08822 -380.08822 0.035825064 0.061581785 0.041885466 0.0040079396 -380.08822 0 532100 -380.08822 -380.08822 5.93167e-06 0.00014218989 -1.4990918e-05 -0.00010940397 -380.08822 0 532200 -380.08822 -380.08822 1.7453951e-07 7.8017543e-07 1.182525e-07 -3.7480939e-07 -380.08822 0 532291 -380.08822 -380.08822 8.3280146e-09 -1.5963032e-08 2.4300176e-09 3.8517058e-08 -380.08822 0 Loop time of 0.985704 on 1 procs for 666 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 = -380.087062598 -380.088217869 -380.088217869 Force two-norm initial, final = 0.57027 3.81861e-11 Force max component initial, final = 0.434169 3.36557e-11 Final line search alpha, max atom move = 1 3.36557e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80993 | 0.80993 | 0.80993 | 0.0 | 82.17 Neigh | 0.064254 | 0.064254 | 0.064254 | 0.0 | 6.52 Comm | 0.039509 | 0.039509 | 0.039509 | 0.0 | 4.01 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.08 Other | | 0.07112 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 532291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532291 -380.19994 -380.19994 37.637829 407.97383 1.9386141 -296.99896 -380.19994 0 532300 -380.2004 -380.2004 -127.77809 -246.33132 -72.430105 -64.572859 -380.2004 0 532400 -380.2005 -380.2005 0.10335218 0.10419961 0.5726034 -0.36674646 -380.2005 0 532500 -380.2005 -380.2005 0.0071050046 -0.051112296 0.037533809 0.0348935 -380.2005 0 532600 -380.2005 -380.2005 0.00031428761 -0.00048626924 0.0012143049 0.00021482713 -380.2005 0 532700 -380.2005 -380.2005 -6.8716714e-06 -5.3418541e-06 -4.6432085e-06 -1.0629952e-05 -380.2005 0 532800 -380.2005 -380.2005 -1.4054401e-08 -1.6931154e-08 -1.1381046e-08 -1.3851002e-08 -380.2005 0 532849 -380.2005 -380.2005 5.2299742e-09 1.106095e-08 2.210295e-09 2.4186772e-09 -380.2005 0 Loop time of 0.834075 on 1 procs for 558 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 = -380.19993773 -380.20050067 -380.20050067 Force two-norm initial, final = 0.44764 1.02777e-11 Force max component initial, final = 0.356392 9.65971e-12 Final line search alpha, max atom move = 1 9.65971e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70804 | 0.70804 | 0.70804 | 0.0 | 84.89 Neigh | 0.01958 | 0.01958 | 0.01958 | 0.0 | 2.35 Comm | 0.015911 | 0.015911 | 0.015911 | 0.0 | 1.91 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.06 Other | | 0.08988 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 40 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 : 532849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532849 -380.2957 -380.2957 25.486732 306.10861 40.739825 -270.38824 -380.2957 0 532900 -380.29603 -380.29603 -12.815639 -17.078139 -17.315519 -4.0532591 -380.29603 0 533000 -380.29604 -380.29604 0.38244431 1.1213081 0.1445075 -0.11848266 -380.29604 0 533100 -380.29604 -380.29604 0.28006972 0.021998205 0.64749712 0.17071382 -380.29604 0 533200 -380.29604 -380.29604 0.12125604 0.11306063 0.12217537 0.12853211 -380.29604 0 533300 -380.29604 -380.29604 0.00085210016 -0.0013525808 0.0011020758 0.0028068055 -380.29604 0 533400 -380.29604 -380.29604 0.0033617414 0.0028692938 0.0039516986 0.0032642318 -380.29604 0 533500 -380.29604 -380.29604 4.1598624e-05 0.00010112652 2.829439e-06 2.0839912e-05 -380.29604 0 533505 -380.29604 -380.29604 -3.1665165e-06 -1.3516939e-05 -1.6782171e-07 4.185211e-06 -380.29604 0 Loop time of 1.10765 on 1 procs for 656 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 = -380.295701072 -380.29604296 -380.29604296 Force two-norm initial, final = 0.362544 2.5478e-08 Force max component initial, final = 0.267406 1.18053e-08 Final line search alpha, max atom move = 1 1.18053e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99899 | 0.99899 | 0.99899 | 0.0 | 90.19 Neigh | 0.018757 | 0.018757 | 0.018757 | 0.0 | 1.69 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 2.36 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.06 Other | | 0.06287 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533505 -380.37334 -380.37334 -2.9032319 193.10148 96.511316 -298.32249 -380.37334 0 533600 -380.37367 -380.37367 8.8652105 3.5651769 14.069142 8.9613129 -380.37367 0 533700 -380.37367 -380.37367 1.8072628 0.93234103 4.5309825 -0.041535134 -380.37367 0 533800 -380.37367 -380.37367 -0.27631694 -0.46140264 -0.26907559 -0.098472582 -380.37367 0 533900 -380.37367 -380.37367 -0.0063993617 0.020011642 -0.069411348 0.030201621 -380.37367 0 534000 -380.37367 -380.37367 -1.1645285e-05 -1.6069491e-05 -6.9160068e-06 -1.1950358e-05 -380.37367 0 534100 -380.37367 -380.37367 -2.9135116e-09 3.6188064e-09 -5.7107511e-09 -6.6485902e-09 -380.37367 0 534200 -380.37367 -380.37367 1.1312783e-09 1.7736064e-09 2.258982e-11 1.5976387e-09 -380.37367 0 534300 -380.37367 -380.37367 1.5312824e-10 1.838952e-10 1.2077646e-09 -9.3227511e-10 -380.37367 0 534323 -380.37367 -380.37367 3.6208855e-09 1.836803e-09 3.1121738e-09 5.9136797e-09 -380.37367 0 Loop time of 1.70936 on 1 procs for 818 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 = -380.373341187 -380.373671342 -380.373671342 Force two-norm initial, final = 0.325024 6.45853e-12 Force max component initial, final = 0.260603 5.16685e-12 Final line search alpha, max atom move = 1 5.16685e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 85.43 Neigh | 0.082166 | 0.082166 | 0.082166 | 0.0 | 4.81 Comm | 0.038155 | 0.038155 | 0.038155 | 0.0 | 2.23 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.1277 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534323 -380.43247 -380.43247 -23.84352 65.811996 158.69407 -296.03663 -380.43247 0 534400 -380.43279 -380.43279 -5.3201585 -6.8990211 -2.2325745 -6.82888 -380.43279 0 534500 -380.43279 -380.43279 -0.47100082 -0.76681538 -0.10130161 -0.54488548 -380.43279 0 534600 -380.43279 -380.43279 -0.010380829 -0.012483202 -0.0082591463 -0.010400137 -380.43279 0 534641 -380.43279 -380.43279 0.0042361179 0.0033498833 0.005225239 0.0041332313 -380.43279 0 Loop time of 0.321313 on 1 procs for 318 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 = -380.432472369 -380.432794388 -380.432794388 Force two-norm initial, final = 0.302265 8.03322e-06 Force max component initial, final = 0.258599 4.5638e-06 Final line search alpha, max atom move = 1 4.5638e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 84.77 Neigh | 0.01467 | 0.01467 | 0.01467 | 0.0 | 4.57 Comm | 0.0088441 | 0.0088441 | 0.0088441 | 0.0 | 2.75 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.10 Other | | 0.02507 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 534641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534641 -380.47198 -380.47198 -24.449465 -54.317188 220.58207 -239.61328 -380.47198 0 534700 -380.47221 -380.47221 -0.4736467 -1.5802998 2.0195807 -1.8602211 -380.47221 0 534800 -380.47222 -380.47222 0.0090066979 -0.80485334 1.2111197 -0.37924623 -380.47222 0 534900 -380.47222 -380.47222 0.048786002 0.016979483 0.10434931 0.025029212 -380.47222 0 535000 -380.47222 -380.47222 -0.050845645 -0.15466827 0.066338761 -0.064207424 -380.47222 0 535100 -380.47222 -380.47222 -7.321923e-05 -0.00018957229 0.00016551788 -0.00019560329 -380.47222 0 535200 -380.47222 -380.47222 -1.0105678e-05 -9.3127105e-06 -1.1714406e-05 -9.2899162e-06 -380.47222 0 535300 -380.47222 -380.47222 -1.017868e-09 3.1365886e-09 2.4274226e-09 -8.6176152e-09 -380.47222 0 535312 -380.47222 -380.47222 -5.7014437e-09 -9.6816342e-09 -2.4952941e-09 -4.9274029e-09 -380.47222 0 Loop time of 1.05971 on 1 procs for 671 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 = -380.4719781 -380.47221574 -380.47221574 Force two-norm initial, final = 0.290954 1.05082e-11 Force max component initial, final = 0.209301 8.45679e-12 Final line search alpha, max atom move = 1 8.45679e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90893 | 0.90893 | 0.90893 | 0.0 | 85.77 Neigh | 0.058135 | 0.058135 | 0.058135 | 0.0 | 5.49 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 1.94 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.07 Other | | 0.07116 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 535312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535312 -380.4903 -380.4903 -13.899614 -167.61094 271.77553 -145.86343 -380.4903 0 535400 -380.49043 -380.49043 -1.4463914 -1.6421397 0.51347132 -3.2105057 -380.49043 0 535500 -380.49043 -380.49043 0.065144589 1.047079 -0.092369997 -0.75927527 -380.49043 0 535600 -380.49043 -380.49043 -0.27237758 -0.31452957 -0.12320636 -0.37939682 -380.49043 0 535700 -380.49043 -380.49043 -0.0038556047 -0.05046243 0.05092985 -0.012034234 -380.49043 0 535800 -380.49043 -380.49043 -0.00064823458 -0.00063352089 -0.00062516605 -0.00068601681 -380.49043 0 535900 -380.49043 -380.49043 -1.3517157e-06 -5.2852681e-06 2.8919156e-06 -1.6617947e-06 -380.49043 0 536000 -380.49043 -380.49043 -3.0522091e-08 -3.1052267e-07 -2.8717112e-07 5.0612751e-07 -380.49043 0 536100 -380.49043 -380.49043 1.1667265e-08 1.7060251e-08 1.3703878e-08 4.2376677e-09 -380.49043 0 536125 -380.49043 -380.49043 2.9035032e-09 -3.6927693e-09 9.0155848e-09 3.3876942e-09 -380.49043 0 Loop time of 1.08913 on 1 procs for 813 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 = -380.490295234 -380.490427883 -380.490427883 Force two-norm initial, final = 0.307909 1.17176e-11 Force max component initial, final = 0.237385 7.87297e-12 Final line search alpha, max atom move = 1 7.87297e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94022 | 0.94022 | 0.94022 | 0.0 | 86.33 Neigh | 0.012455 | 0.012455 | 0.012455 | 0.0 | 1.14 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 2.26 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.08 Other | | 0.1108 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 536125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536125 -380.4859 -380.4859 0.26713072 -258.43156 297.44996 -38.217009 -380.4859 0 536200 -380.48597 -380.48597 -2.4280493e-05 -0.73737843 -0.12226908 0.85957466 -380.48597 0 536300 -380.48597 -380.48597 2.4284188 3.4646918 2.675435 1.1451295 -380.48597 0 536400 -380.48597 -380.48597 0.093097506 0.041901213 -0.010787222 0.24817853 -380.48597 0 536500 -380.48597 -380.48597 -0.024279897 -0.05820727 -0.010739633 -0.0038927884 -380.48597 0 536600 -380.48597 -380.48597 -0.00040408807 -0.00038699911 -0.00051536682 -0.00030989828 -380.48597 0 536700 -380.48597 -380.48597 -2.5089285e-05 -1.2455366e-05 -3.3118827e-05 -2.9693663e-05 -380.48597 0 536800 -380.48597 -380.48597 -4.1178032e-07 -5.8913125e-07 6.0275297e-07 -1.2489627e-06 -380.48597 0 536900 -380.48597 -380.48597 -7.4906321e-12 -7.8362108e-09 -5.270114e-10 8.3407503e-09 -380.48597 0 537000 -380.48597 -380.48597 1.6754845e-08 1.9107997e-08 4.9384442e-08 -1.8227903e-08 -380.48597 0 537003 -380.48597 -380.48597 1.6888529e-09 6.7108707e-09 1.8031678e-10 -1.8246288e-09 -380.48597 0 Loop time of 0.964922 on 1 procs for 878 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 = -380.485896922 -380.485974815 -380.485974815 Force two-norm initial, final = 0.346229 8.42497e-12 Force max component initial, final = 0.259804 5.86271e-12 Final line search alpha, max atom move = 1 5.86271e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83921 | 0.83921 | 0.83921 | 0.0 | 86.97 Neigh | 0.0040016 | 0.0040016 | 0.0040016 | 0.0 | 0.41 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 2.56 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.09 Other | | 0.09595 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 537003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537003 -380.45799 -380.45799 -4.2407 -336.18772 269.44047 54.025151 -380.45799 0 537100 -380.45806 -380.45806 -0.28092985 -0.62668692 -0.31521773 0.099115102 -380.45806 0 537200 -380.45806 -380.45806 -0.025268149 -0.049496665 -0.062371777 0.036063995 -380.45806 0 537300 -380.45807 -380.45807 -0.025205804 0.037490303 -0.010353144 -0.10275457 -380.45807 0 537400 -380.45807 -380.45807 0.11236522 0.087175088 0.14978327 0.10013729 -380.45807 0 537500 -380.45807 -380.45807 -6.8845813e-06 -5.6379649e-05 -3.6317318e-05 7.2043223e-05 -380.45807 0 537600 -380.45807 -380.45807 -4.9536653e-08 3.8579347e-07 -4.2149536e-07 -1.1290807e-07 -380.45807 0 537700 -380.45807 -380.45807 4.865129e-09 6.4805052e-09 -2.4268095e-09 1.0541691e-08 -380.45807 0 537713 -380.45807 -380.45807 -1.9628159e-09 -8.1571988e-10 -7.9777395e-10 -4.274954e-09 -380.45807 0 Loop time of 0.831944 on 1 procs for 710 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.457989213 -380.458065025 -380.458065025 Force two-norm initial, final = 0.379474 6.68529e-12 Force max component initial, final = 0.293638 3.73375e-12 Final line search alpha, max atom move = 1 3.73375e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73337 | 0.73337 | 0.73337 | 0.0 | 88.15 Neigh | 0.0036914 | 0.0036914 | 0.0036914 | 0.0 | 0.44 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 2.62 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.11 Other | | 0.07199 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 537713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537713 -380.40799 -380.40799 -27.814569 -409.97911 188.74295 137.79245 -380.40799 0 537800 -380.40809 -380.40809 -2.970973 -4.8121153 0.15468173 -4.2554856 -380.40809 0 537900 -380.40809 -380.40809 0.77940429 0.44886182 1.7785387 0.11081238 -380.40809 0 538000 -380.40809 -380.40809 0.28787714 0.24424638 0.41520555 0.2041795 -380.40809 0 538100 -380.40809 -380.40809 0.0040335781 -0.0013852801 -0.005403964 0.018889978 -380.40809 0 538200 -380.40809 -380.40809 0.0014589405 0.0017217867 0.0013549731 0.0013000617 -380.40809 0 538300 -380.40809 -380.40809 -5.7879857e-07 -1.2585185e-07 -2.7803118e-07 -1.3325127e-06 -380.40809 0 538400 -380.40809 -380.40809 -3.2129584e-08 -1.1022073e-07 -4.2165886e-08 5.5997868e-08 -380.40809 0 538500 -380.40809 -380.40809 -3.4848502e-10 -1.5358121e-09 2.8211164e-09 -2.3307593e-09 -380.40809 0 538512 -380.40809 -380.40809 3.5095827e-10 4.325243e-09 4.7551556e-10 -3.7478837e-09 -380.40809 0 Loop time of 1.0124 on 1 procs for 799 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 = -380.407990373 -380.408094307 -380.408094307 Force two-norm initial, final = 0.412431 5.3509e-12 Force max component initial, final = 0.358088 3.77881e-12 Final line search alpha, max atom move = 1 3.77881e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89694 | 0.89694 | 0.89694 | 0.0 | 88.59 Neigh | 0.0085907 | 0.0085907 | 0.0085907 | 0.0 | 0.85 Comm | 0.024633 | 0.024633 | 0.024633 | 0.0 | 2.43 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.09 Other | | 0.08117 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 538512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538512 -380.33966 -380.33966 -10.276168 -423.277 123.88382 268.56468 -380.33966 0 538600 -380.33989 -380.33989 0.9275817 -2.5232028 -2.3213784 7.6273263 -380.33989 0 538700 -380.33989 -380.33989 -0.033248282 -0.95200575 0.94179334 -0.089532433 -380.33989 0 538800 -380.3399 -380.3399 0.047873172 0.6571635 -0.46553854 -0.048005446 -380.3399 0 538900 -380.3399 -380.3399 -0.0055057271 0.08574252 -0.041410694 -0.060849007 -380.3399 0 539000 -380.3399 -380.3399 -0.00050172608 -0.00061094668 -0.0009609272 6.6695638e-05 -380.3399 0 539100 -380.3399 -380.3399 -3.1890849e-05 -5.994878e-05 -3.703029e-05 1.3065222e-06 -380.3399 0 539200 -380.3399 -380.3399 -1.8046456e-08 -1.3837417e-07 1.8959787e-07 -1.0536306e-07 -380.3399 0 539254 -380.3399 -380.3399 2.5879087e-09 7.3049083e-09 -8.7955709e-10 1.338375e-09 -380.3399 0 Loop time of 0.796241 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.339658299 -380.339895263 -380.339895263 Force two-norm initial, final = 0.452403 1.15068e-11 Force max component initial, final = 0.369695 6.382e-12 Final line search alpha, max atom move = 1 6.382e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69202 | 0.69202 | 0.69202 | 0.0 | 86.91 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 1.45 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 2.77 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.06976 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539254 -380.2587 -380.2587 28.13651 -417.30387 79.047798 422.66561 -380.2587 0 539300 -380.25931 -380.25931 -6.4502461 -6.0645427 -6.5163279 -6.7698675 -380.25931 0 539400 -380.25933 -380.25933 2.4822958 -1.3958624 5.1965164 3.6462333 -380.25933 0 539500 -380.25933 -380.25933 0.45964138 0.0060603797 0.35193966 1.0209241 -380.25933 0 539600 -380.25933 -380.25933 0.2139817 -0.3902389 0.91955552 0.11262849 -380.25933 0 539700 -380.25933 -380.25933 0.00097939483 0.0062808004 -0.0043563968 0.0010137809 -380.25933 0 539800 -380.25933 -380.25933 5.3615973e-05 -0.00012599176 0.00012637602 0.00016046366 -380.25933 0 539900 -380.25933 -380.25933 3.9224155e-06 -3.5762287e-05 5.78831e-05 -1.0353566e-05 -380.25933 0 540000 -380.25933 -380.25933 2.8406072e-08 3.3899922e-08 1.5594614e-07 -1.0462784e-07 -380.25933 0 540086 -380.25933 -380.25933 -1.953704e-09 5.103636e-10 -1.7317153e-09 -4.6397603e-09 -380.25933 0 Loop time of 1.21555 on 1 procs for 832 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 = -380.258702365 -380.259329223 -380.259329223 Force two-norm initial, final = 0.52851 1.62733e-11 Force max component initial, final = 0.369157 4.05154e-12 Final line search alpha, max atom move = 1 4.05154e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 82.89 Neigh | 0.067698 | 0.067698 | 0.067698 | 0.0 | 5.57 Comm | 0.055834 | 0.055834 | 0.055834 | 0.0 | 4.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.08 Other | | 0.0833 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540086 -380.17339 -380.17339 89.445767 -324.05722 66.800686 525.59383 -380.17339 0 540100 -380.17432 -380.17432 169.68717 197.87047 220.43419 90.756834 -380.17432 0 540200 -380.17448 -380.17448 2.1048386 2.6019328 3.0752122 0.63737064 -380.17448 0 540300 -380.17448 -380.17448 -0.30132535 0.00087113418 -0.31557493 -0.58927227 -380.17448 0 540400 -380.17448 -380.17448 0.001377771 0.0011003636 0.0011365615 0.001896388 -380.17448 0 540500 -380.17448 -380.17448 1.2295814e-05 -1.500532e-05 -1.1925016e-05 6.3817779e-05 -380.17448 0 540600 -380.17448 -380.17448 1.3110984e-08 -5.4374257e-08 1.492823e-07 -5.5575095e-08 -380.17448 0 540691 -380.17448 -380.17448 -2.4754684e-09 -4.1674386e-09 -7.4182844e-09 4.1593178e-09 -380.17448 0 Loop time of 0.685427 on 1 procs for 605 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 = -380.173391667 -380.174478844 -380.174478844 Force two-norm initial, final = 0.552606 1.07659e-11 Force max component initial, final = 0.459063 6.47954e-12 Final line search alpha, max atom move = 1 6.47954e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56867 | 0.56867 | 0.56867 | 0.0 | 82.97 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 5.51 Comm | 0.0201 | 0.0201 | 0.0201 | 0.0 | 2.93 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.05808 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 540691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540691 -380.09369 -380.09369 134.57205 -195.98557 75.397481 524.30425 -380.09369 0 540700 -380.09459 -380.09459 -9.0578585 -180.36857 211.04024 -57.84525 -380.09459 0 540800 -380.09489 -380.09489 -1.4152419 -1.7652411 -3.6735691 1.1930845 -380.09489 0 540900 -380.09489 -380.09489 -1.5841792 -3.015334 -2.0227027 0.28549909 -380.09489 0 541000 -380.09489 -380.09489 -0.25702954 0.054595172 -0.20133551 -0.6243483 -380.09489 0 541100 -380.09489 -380.09489 -0.0006397827 -0.017147967 0.0052433341 0.0099852849 -380.09489 0 541200 -380.09489 -380.09489 -2.4459118e-07 4.0561728e-06 -5.2133626e-06 4.234162e-07 -380.09489 0 541300 -380.09489 -380.09489 9.1328469e-09 1.1259506e-08 2.3117489e-08 -6.9784536e-09 -380.09489 0 541363 -380.09489 -380.09489 -1.0216042e-09 -2.1676949e-09 -2.5999048e-09 1.7027872e-09 -380.09489 0 Loop time of 0.872138 on 1 procs for 672 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 = -380.093693296 -380.094894477 -380.094894477 Force two-norm initial, final = 0.506582 6.14365e-12 Force max component initial, final = 0.457969 2.27122e-12 Final line search alpha, max atom move = 1 2.27122e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74557 | 0.74557 | 0.74557 | 0.0 | 85.49 Neigh | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.83 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 4.25 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.08 Other | | 0.064 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541363 -380.02654 -380.02654 73.939083 -241.32957 70.297694 392.84912 -380.02654 0 541400 -380.02728 -380.02728 -1.7082444 -4.4997187 1.5857216 -2.210736 -380.02728 0 541500 -380.0273 -380.0273 0.9662723 4.2223167 -1.7726023 0.44910255 -380.0273 0 541600 -380.0273 -380.0273 0.15581822 0.28952645 -1.0972583 1.2751866 -380.0273 0 541700 -380.0273 -380.0273 0.21378471 0.94420552 0.46241126 -0.76526263 -380.0273 0 541800 -380.0273 -380.0273 -0.0023968994 -0.018019597 -0.020782622 0.031611521 -380.0273 0 541900 -380.0273 -380.0273 0.0019214428 0.0026186339 0.0012808508 0.0018648438 -380.0273 0 542000 -380.0273 -380.0273 -9.5128149e-05 -0.00022966511 -2.2923876e-05 -3.2795457e-05 -380.0273 0 542100 -380.0273 -380.0273 7.6660385e-09 -3.3510983e-08 1.8885525e-07 -1.3234616e-07 -380.0273 0 542200 -380.0273 -380.0273 1.3758609e-08 2.2516871e-08 1.8140404e-08 6.1855096e-10 -380.0273 0 542247 -380.0273 -380.0273 4.932059e-09 -6.8026224e-09 5.7205556e-09 1.5878244e-08 -380.0273 0 Loop time of 1.0874 on 1 procs for 884 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 = -380.026544397 -380.027303133 -380.027303133 Force two-norm initial, final = 0.417825 1.70795e-11 Force max component initial, final = 0.343183 1.38692e-11 Final line search alpha, max atom move = 1 1.38692e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92966 | 0.92966 | 0.92966 | 0.0 | 85.49 Neigh | 0.024415 | 0.024415 | 0.024415 | 0.0 | 2.25 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 2.59 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.09 Other | | 0.104 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 542247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542247 -379.97405 -379.97405 -20.029546 -333.14153 48.037107 225.01578 -379.97405 0 542300 -379.97434 -379.97434 13.836524 25.394441 10.330812 5.7843183 -379.97434 0 542400 -379.97434 -379.97434 0.024652768 0.13740208 -0.27697632 0.21353254 -379.97434 0 542500 -379.97434 -379.97434 -0.042419024 -0.41086526 0.40902841 -0.12542022 -379.97434 0 542600 -379.97434 -379.97434 1.0345162 1.830218 1.1212843 0.15204622 -379.97434 0 542700 -379.97434 -379.97434 -0.001370122 -0.011823564 0.018518 -0.010804802 -379.97434 0 542800 -379.97434 -379.97434 -0.0002577426 0.0035910163 0.0025122458 -0.0068764899 -379.97434 0 542900 -379.97434 -379.97434 -4.181386e-06 5.5978316e-05 -4.9449193e-05 -1.9073281e-05 -379.97434 0 543000 -379.97434 -379.97434 3.0203645e-08 1.0549421e-07 4.4227841e-09 -1.9306063e-08 -379.97434 0 543030 -379.97434 -379.97434 -5.8993815e-09 -5.7422297e-09 -8.8658059e-09 -3.090109e-09 -379.97434 0 Loop time of 1.04886 on 1 procs for 783 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 = -379.974052058 -379.974344815 -379.974344815 Force two-norm initial, final = 0.358041 1.33317e-11 Force max component initial, final = 0.291042 7.74499e-12 Final line search alpha, max atom move = 1 7.74499e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91718 | 0.91718 | 0.91718 | 0.0 | 87.45 Neigh | 0.021767 | 0.021767 | 0.021767 | 0.0 | 2.08 Comm | 0.035753 | 0.035753 | 0.035753 | 0.0 | 3.41 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.08 Other | | 0.07311 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543030 -379.93948 -379.93948 -38.073104 -241.06177 18.031351 108.81111 -379.93948 0 543100 -379.93955 -379.93955 -4.0971267 -2.6616754 -1.7052791 -7.9244255 -379.93955 0 543200 -379.93956 -379.93956 0.019729369 0.7673586 0.11505121 -0.82322171 -379.93956 0 543300 -379.93956 -379.93956 0.25052055 0.39441673 0.59910213 -0.24195722 -379.93956 0 543385 -379.93956 -379.93956 0.016414989 0.025851617 0.017847737 0.0055456123 -379.93956 0 Loop time of 0.356329 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.939477242 -379.939555298 -379.939555298 Force two-norm initial, final = 0.233127 7.41926e-05 Force max component initial, final = 0.210598 2.25872e-05 Final line search alpha, max atom move = 1 2.25872e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30887 | 0.30887 | 0.30887 | 0.0 | 86.68 Neigh | 0.0066984 | 0.0066984 | 0.0066984 | 0.0 | 1.88 Comm | 0.0099201 | 0.0099201 | 0.0099201 | 0.0 | 2.78 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.09 Other | | 0.03045 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 543385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543385 -379.92668 -379.92668 -19.318336 -58.749004 -14.848836 15.642832 -379.92668 0 543400 -379.92669 -379.92669 0.013714471 -1.908048 0.67707997 1.2721114 -379.92669 0 543500 -379.92669 -379.92669 -0.1121077 -1.3084864 0.25924154 0.71292172 -379.92669 0 543600 -379.92669 -379.92669 0.11879059 -0.60399191 0.58620897 0.3741547 -379.92669 0 543700 -379.92669 -379.92669 0.056200387 0.0057135192 0.10666186 0.056225784 -379.92669 0 543800 -379.92669 -379.92669 -5.0088714e-05 -0.0004673006 -0.0011771828 0.0014942172 -379.92669 0 543900 -379.92669 -379.92669 8.8481155e-07 1.0205294e-06 6.9346858e-07 9.4043663e-07 -379.92669 0 543993 -379.92669 -379.92669 5.6251786e-08 3.3561562e-08 6.2625435e-08 7.2568359e-08 -379.92669 0 Loop time of 0.747352 on 1 procs for 608 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 = -379.926680773 -379.926686448 -379.926686448 Force two-norm initial, final = 0.0551789 8.93584e-11 Force max component initial, final = 0.0513237 6.33946e-11 Final line search alpha, max atom move = 1 6.33946e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66043 | 0.66043 | 0.66043 | 0.0 | 88.37 Neigh | 0.003293 | 0.003293 | 0.003293 | 0.0 | 0.44 Comm | 0.016675 | 0.016675 | 0.016675 | 0.0 | 2.23 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.08 Other | | 0.06625 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 543993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543993 -379.93721 -379.93721 -0.30255615 124.57803 -45.955147 -79.530553 -379.93721 0 544000 -379.93726 -379.93726 1.7179038 2.4537364 6.4987011 -3.798726 -379.93726 0 544100 -379.93728 -379.93728 3.102502 1.7855045 3.6410952 3.8809062 -379.93728 0 544200 -379.93728 -379.93728 -0.46445777 -0.40322321 -0.061103542 -0.92904656 -379.93728 0 544300 -379.93728 -379.93728 0.025229632 -0.0042423832 -0.014275429 0.094206709 -379.93728 0 544400 -379.93728 -379.93728 0.0014993635 -0.0021135973 0.0047385176 0.0018731702 -379.93728 0 544500 -379.93728 -379.93728 -7.1166229e-08 1.8167589e-07 -1.6382837e-07 -2.3134621e-07 -379.93728 0 544600 -379.93728 -379.93728 1.5361396e-09 4.4398057e-09 -4.9686296e-09 5.1372426e-09 -379.93728 0 544663 -379.93728 -379.93728 -1.4421165e-09 6.3352344e-10 -1.3238809e-09 -3.6359922e-09 -379.93728 0 Loop time of 0.657993 on 1 procs for 670 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 = -379.937207855 -379.937277777 -379.937277777 Force two-norm initial, final = 0.13803 4.04373e-12 Force max component initial, final = 0.108831 3.17651e-12 Final line search alpha, max atom move = 1 3.17651e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57638 | 0.57638 | 0.57638 | 0.0 | 87.60 Neigh | 0.0055056 | 0.0055056 | 0.0055056 | 0.0 | 0.84 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 2.78 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.09 Other | | 0.05707 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 544663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544663 -379.97016 -379.97016 -16.175194 217.64203 -69.473029 -196.69458 -379.97016 0 544700 -379.97046 -379.97046 15.267949 8.9765947 3.8449108 32.98234 -379.97046 0 544800 -379.97048 -379.97048 -1.4890204 0.43945204 -5.0963838 0.18987056 -379.97048 0 544900 -379.97048 -379.97048 -0.40950546 -0.74211149 1.834532 -2.3209369 -379.97048 0 545000 -379.97048 -379.97048 -0.52587403 -0.91070469 0.20147817 -0.86839557 -379.97048 0 545100 -379.97048 -379.97048 0.0073642555 0.02090652 0.026511099 -0.025324852 -379.97048 0 545200 -379.97048 -379.97048 0.00068964507 0.0058231678 0.0024058769 -0.0061601095 -379.97048 0 545300 -379.97048 -379.97048 0.00017073454 0.00036157016 0.00058508525 -0.00043445179 -379.97048 0 545400 -379.97048 -379.97048 -1.4501164e-08 -1.280569e-06 -1.4550997e-06 2.6921652e-06 -379.97048 0 545500 -379.97048 -379.97048 -3.0195662e-09 -4.3973446e-09 -4.9694766e-09 3.0812242e-10 -379.97048 0 545521 -379.97048 -379.97048 2.7692461e-08 4.722542e-08 2.9689157e-08 6.1628045e-09 -379.97048 0 Loop time of 0.868001 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.970159908 -379.970483325 -379.970483325 Force two-norm initial, final = 0.269386 5.06434e-11 Force max component initial, final = 0.190128 4.12482e-11 Final line search alpha, max atom move = 1 4.12482e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73965 | 0.73965 | 0.73965 | 0.0 | 85.21 Neigh | 0.028992 | 0.028992 | 0.028992 | 0.0 | 3.34 Comm | 0.024586 | 0.024586 | 0.024586 | 0.0 | 2.83 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.07379 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 545521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545521 -380.02431 -380.02431 -94.598182 144.43591 -81.950252 -346.28021 -380.02431 0 545600 -380.02518 -380.02518 3.5487749 21.938181 -15.233336 3.9414794 -380.02518 0 545700 -380.02519 -380.02519 4.4638312 3.8354233 1.9554934 7.6005769 -380.02519 0 545800 -380.0252 -380.0252 0.95902977 0.80191001 -0.25770631 2.3328856 -380.0252 0 545900 -380.0252 -380.0252 -0.18654914 -0.38430101 -0.15806701 -0.01727941 -380.0252 0 546000 -380.0252 -380.0252 -0.058170536 -0.2601554 0.0087881556 0.076855634 -380.0252 0 546100 -380.0252 -380.0252 0.0048118409 0.0045086944 -0.013476166 0.023402995 -380.0252 0 546200 -380.0252 -380.0252 0.002425297 0.0012480078 0.0031853812 0.002842502 -380.0252 0 546300 -380.0252 -380.0252 -6.0543916e-07 -5.9848627e-07 -6.1922262e-07 -5.9860859e-07 -380.0252 0 546361 -380.0252 -380.0252 -1.1552606e-08 -4.2134724e-09 -1.5389405e-08 -1.5054941e-08 -380.0252 0 Loop time of 0.967213 on 1 procs for 840 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 = -380.024313725 -380.025196857 -380.025196857 Force two-norm initial, final = 0.347773 2.17644e-11 Force max component initial, final = 0.302488 1.34412e-11 Final line search alpha, max atom move = 1 1.34412e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80619 | 0.80619 | 0.80619 | 0.0 | 83.35 Neigh | 0.047349 | 0.047349 | 0.047349 | 0.0 | 4.90 Comm | 0.028665 | 0.028665 | 0.028665 | 0.0 | 2.96 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.08403 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546361 -380.09777 -380.09777 -109.73893 173.9492 -79.629386 -423.5366 -380.09777 0 546400 -380.09881 -380.09881 87.778477 46.182054 146.81935 70.334028 -380.09881 0 546500 -380.09897 -380.09897 -2.9019195 -7.3778012 1.5260733 -2.8540308 -380.09897 0 546600 -380.09898 -380.09898 1.5690976 2.7970957 -0.055665208 1.9658624 -380.09898 0 546700 -380.09898 -380.09898 -0.5084869 0.002418501 -1.3495662 -0.17831301 -380.09898 0 546800 -380.09898 -380.09898 -0.015882578 -0.012836167 -0.017637157 -0.017174409 -380.09898 0 546900 -380.09898 -380.09898 -7.9076033e-05 4.1774116e-05 -0.00039303943 0.00011403721 -380.09898 0 547000 -380.09898 -380.09898 -2.2867287e-08 2.1334827e-10 -5.4871193e-09 -6.3328091e-08 -380.09898 0 547050 -380.09898 -380.09898 -1.4674138e-08 -4.7337756e-09 -2.120475e-08 -1.8083888e-08 -380.09898 0 Loop time of 0.993002 on 1 procs for 689 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 = -380.097767816 -380.098977149 -380.098977149 Force two-norm initial, final = 0.419771 2.69869e-11 Force max component initial, final = 0.36992 1.85174e-11 Final line search alpha, max atom move = 1 1.85174e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87172 | 0.87172 | 0.87172 | 0.0 | 87.79 Neigh | 0.032386 | 0.032386 | 0.032386 | 0.0 | 3.26 Comm | 0.029306 | 0.029306 | 0.029306 | 0.0 | 2.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.06 Other | | 0.0588 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 68 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 : 547050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547050 -380.18236 -380.18236 -22.09294 369.67896 -73.526883 -362.4309 -380.18236 0 547100 -380.18318 -380.18318 11.195981 2.355679 11.778067 19.454196 -380.18318 0 547200 -380.18321 -380.18321 -1.7801703 -2.3607047 -0.13561045 -2.8441959 -380.18321 0 547300 -380.18321 -380.18321 1.6985688 1.8120417 0.96139631 2.3222683 -380.18321 0 547400 -380.18321 -380.18321 0.11572078 0.72059114 0.40897933 -0.78240812 -380.18321 0 547500 -380.18321 -380.18321 -0.02133684 -0.13472465 -0.12258684 0.19330096 -380.18321 0 547600 -380.18321 -380.18321 0.0029318441 0.0014492239 0.0058684295 0.0014778788 -380.18321 0 547700 -380.18321 -380.18321 -1.696576e-05 -6.1695946e-05 -6.6408358e-05 7.7207025e-05 -380.18321 0 547726 -380.18321 -380.18321 -2.9036337e-06 -1.2103203e-06 -1.3163859e-06 -6.1841948e-06 -380.18321 0 Loop time of 0.985759 on 1 procs for 676 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 = -380.18236111 -380.183211565 -380.183211565 Force two-norm initial, final = 0.465393 8.51673e-09 Force max component initial, final = 0.322827 5.40139e-09 Final line search alpha, max atom move = 1 5.40139e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.783 | 0.783 | 0.783 | 0.0 | 79.43 Neigh | 0.10723 | 0.10723 | 0.10723 | 0.0 | 10.88 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 2.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.07 Other | | 0.07383 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547726 -380.26616 -380.26616 59.260925 494.23137 -96.117307 -220.33129 -380.26616 0 547800 -380.2665 -380.2665 -1.9636787 -2.6836466 0.48972977 -3.6971192 -380.2665 0 547900 -380.2665 -380.2665 -0.35374279 -0.67691471 -0.28385163 -0.10046203 -380.2665 0 548000 -380.2665 -380.2665 -0.019184541 -0.015417966 -0.070774614 0.028638957 -380.2665 0 548100 -380.2665 -380.2665 -0.0053145526 -0.0082420243 -0.0027832936 -0.00491834 -380.2665 0 548200 -380.2665 -380.2665 -2.2348447e-07 2.7453637e-07 5.693013e-08 -1.0019199e-06 -380.2665 0 548300 -380.2665 -380.2665 -1.7756489e-08 -4.3668948e-08 -4.4349999e-09 -5.1655194e-09 -380.2665 0 548332 -380.2665 -380.2665 -2.7811234e-09 -1.5383383e-08 1.0705074e-09 5.9695057e-09 -380.2665 0 Loop time of 0.805791 on 1 procs for 606 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 = -380.266158364 -380.266503519 -380.266503519 Force two-norm initial, final = 0.482827 1.46405e-11 Force max component initial, final = 0.431562 1.34286e-11 Final line search alpha, max atom move = 1 1.34286e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68327 | 0.68327 | 0.68327 | 0.0 | 84.79 Neigh | 0.027827 | 0.027827 | 0.027827 | 0.0 | 3.45 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 2.23 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.08 Other | | 0.07593 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 548332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548332 -380.33918 -380.33918 106.77074 525.38582 -142.8822 -62.191408 -380.33918 0 548400 -380.33929 -380.33929 2.6105366 4.1643676 -0.49608512 4.1633273 -380.33929 0 548500 -380.33929 -380.33929 0.25051978 -0.53259684 0.50292443 0.78123176 -380.33929 0 548600 -380.33929 -380.33929 0.33287219 0.28432447 0.34608663 0.36820549 -380.33929 0 548700 -380.33929 -380.33929 -0.13190852 0.16325801 0.36663058 -0.92561416 -380.33929 0 548800 -380.33929 -380.33929 -0.00067770286 0.001019161 0.00075419241 -0.003806462 -380.33929 0 548900 -380.33929 -380.33929 -6.1447309e-05 -0.0001100268 -6.7508897e-05 -6.8062265e-06 -380.33929 0 549000 -380.33929 -380.33929 -2.7169791e-05 5.9853255e-06 -6.9709413e-05 -1.7785285e-05 -380.33929 0 549100 -380.33929 -380.33929 -4.4683829e-08 -1.148161e-06 9.4247029e-07 7.1639247e-08 -380.33929 0 549196 -380.33929 -380.33929 -2.5286778e-09 -3.9037194e-09 -1.409856e-09 -2.272458e-09 -380.33929 0 Loop time of 0.889367 on 1 procs for 864 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 = -380.339180193 -380.339293956 -380.339293956 Force two-norm initial, final = 0.478756 4.96777e-12 Force max component initial, final = 0.458774 3.40786e-12 Final line search alpha, max atom move = 1 3.40786e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76935 | 0.76935 | 0.76935 | 0.0 | 86.51 Neigh | 0.0055399 | 0.0055399 | 0.0055399 | 0.0 | 0.62 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 2.80 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.11 Other | | 0.08845 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549196 -380.39436 -380.39436 116.454 507.69426 -203.83148 45.499225 -380.39436 0 549200 -380.39445 -380.39445 -1.166404 9.5437986 -1.4803279 -11.562683 -380.39445 0 549300 -380.39447 -380.39447 0.59415485 0.42780019 0.5060967 0.84856768 -380.39447 0 549400 -380.39447 -380.39447 -0.040207901 -0.02597215 -0.04396113 -0.050690423 -380.39447 0 549500 -380.39447 -380.39447 -0.013301131 -0.012259004 -0.022869606 -0.0047747832 -380.39447 0 549600 -380.39447 -380.39447 -7.1019101e-05 -6.9129421e-05 -7.0663488e-05 -7.3264395e-05 -380.39447 0 549700 -380.39447 -380.39447 -2.6563213e-08 -3.1215322e-08 -3.247947e-08 -1.5994847e-08 -380.39447 0 549763 -380.39447 -380.39447 1.1914216e-09 -3.9840335e-10 -5.0663956e-10 4.4793078e-09 -380.39447 0 Loop time of 0.57925 on 1 procs for 567 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 = -380.394361042 -380.394470108 -380.394470108 Force two-norm initial, final = 0.479651 4.54248e-12 Force max component initial, final = 0.443356 3.91204e-12 Final line search alpha, max atom move = 1 3.91204e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50511 | 0.50511 | 0.50511 | 0.0 | 87.20 Neigh | 0.003257 | 0.003257 | 0.003257 | 0.0 | 0.56 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.09 Other | | 0.05373 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549763 -380.42746 -380.42746 80.728346 417.22432 -267.18715 92.147863 -380.42746 0 549800 -380.42758 -380.42758 4.7407255 -5.8816521 11.677478 8.4263509 -380.42758 0 549900 -380.42758 -380.42758 0.769398 1.0393692 0.66349955 0.60532522 -380.42758 0 550000 -380.42758 -380.42758 0.087240882 0.21044288 -0.20764431 0.25892408 -380.42758 0 550100 -380.42758 -380.42758 -0.0003671194 -0.0023617161 -6.9518428e-05 0.0013298763 -380.42758 0 550200 -380.42758 -380.42758 1.6046922e-07 -1.0679444e-05 -1.1894967e-05 2.3055819e-05 -380.42758 0 550294 -380.42758 -380.42758 4.6826693e-08 1.7506353e-08 5.8858791e-08 6.4114934e-08 -380.42758 0 Loop time of 0.524792 on 1 procs for 531 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 = -380.42746262 -380.427581735 -380.427581735 Force two-norm initial, final = 0.4406 7.86544e-11 Force max component initial, final = 0.364381 5.59963e-11 Final line search alpha, max atom move = 1 5.59963e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45475 | 0.45475 | 0.45475 | 0.0 | 86.65 Neigh | 0.0053933 | 0.0053933 | 0.0053933 | 0.0 | 1.03 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.11 Other | | 0.04869 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550294 -380.43736 -380.43736 52.847659 318.83977 -271.55576 111.25898 -380.43736 0 550300 -380.43745 -380.43745 87.678762 146.9079 50.552945 65.575445 -380.43745 0 550400 -380.43748 -380.43748 0.095998384 1.9352479 -2.3970302 0.74977744 -380.43748 0 550500 -380.43748 -380.43748 -0.024353657 -0.084611821 0.59388026 -0.58232941 -380.43748 0 550600 -380.43748 -380.43748 0.15251816 -0.18051571 0.35770855 0.28036164 -380.43748 0 550700 -380.43748 -380.43748 -0.00022033092 -0.0046846886 0.0023732007 0.0016504951 -380.43748 0 550800 -380.43748 -380.43748 0.00011373717 0.00011570802 0.00014764175 7.7861734e-05 -380.43748 0 550900 -380.43748 -380.43748 2.6026379e-10 3.6725349e-09 -2.2629089e-10 -2.6654527e-09 -380.43748 0 550912 -380.43748 -380.43748 1.0041597e-08 2.0362426e-08 1.1022481e-08 -1.2601161e-09 -380.43748 0 Loop time of 0.800281 on 1 procs for 618 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 = -380.437359698 -380.43747629 -380.43747629 Force two-norm initial, final = 0.379192 2.63419e-11 Force max component initial, final = 0.278475 1.77816e-11 Final line search alpha, max atom move = 1 1.77816e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66334 | 0.66334 | 0.66334 | 0.0 | 82.89 Neigh | 0.016703 | 0.016703 | 0.016703 | 0.0 | 2.09 Comm | 0.033456 | 0.033456 | 0.033456 | 0.0 | 4.18 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.08 Other | | 0.08593 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550912 -380.42531 -380.42531 34.473589 203.99201 -231.89378 131.32253 -380.42531 0 551000 -380.42542 -380.42542 -5.7454626 -1.5518036 -7.1456702 -8.5389141 -380.42542 0 551100 -380.42543 -380.42543 2.0733215 1.4655884 2.372032 2.3823441 -380.42543 0 551200 -380.42543 -380.42543 0.13046747 0.6647389 -1.0678969 0.79456043 -380.42543 0 551300 -380.42543 -380.42543 0.0088309182 -0.063346179 0.095368802 -0.0055298689 -380.42543 0 551400 -380.42543 -380.42543 4.89985e-05 8.404833e-05 1.7611486e-05 4.5335685e-05 -380.42543 0 551422 -380.42543 -380.42543 0.0001583666 0.00028647569 5.127483e-05 0.00013734929 -380.42543 0 Loop time of 0.739765 on 1 procs for 510 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 = -380.425307056 -380.425425506 -380.425425506 Force two-norm initial, final = 0.294382 2.82228e-07 Force max component initial, final = 0.202546 2.50197e-07 Final line search alpha, max atom move = 1 2.50197e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64939 | 0.64939 | 0.64939 | 0.0 | 87.78 Neigh | 0.0084622 | 0.0084622 | 0.0084622 | 0.0 | 1.14 Comm | 0.024106 | 0.024106 | 0.024106 | 0.0 | 3.26 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.07 Other | | 0.0572 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551422 -380.39314 -380.39314 24.790983 81.568537 -173.38672 166.19114 -380.39314 0 551500 -380.39328 -380.39328 -2.7890132 -2.0011398 -8.5063276 2.1404279 -380.39328 0 551600 -380.39328 -380.39328 -0.15555546 -0.22851126 0.061932733 -0.30008785 -380.39328 0 551700 -380.39328 -380.39328 -0.0092859426 0.025939158 -0.056948488 0.0031515026 -380.39328 0 551798 -380.39328 -380.39328 0.0042690397 0.0041806818 0.00439143 0.0042350073 -380.39328 0 Loop time of 0.360282 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.393141582 -380.393282228 -380.393282228 Force two-norm initial, final = 0.223881 6.8689e-06 Force max component initial, final = 0.151451 3.83647e-06 Final line search alpha, max atom move = 1 3.83647e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30567 | 0.30567 | 0.30567 | 0.0 | 84.84 Neigh | 0.010032 | 0.010032 | 0.010032 | 0.0 | 2.78 Comm | 0.010982 | 0.010982 | 0.010982 | 0.0 | 3.05 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.11 Other | | 0.03313 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 551798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551798 -380.34257 -380.34257 14.547719 -44.228192 -108.96473 196.83608 -380.34257 0 551800 -380.34259 -380.34259 24.345085 32.765026 32.748592 7.5216363 -380.34259 0 551900 -380.34273 -380.34273 -5.4357248 -15.247983 -4.2270879 3.1678967 -380.34273 0 552000 -380.34274 -380.34274 -0.89304147 0.45222555 -0.78414937 -2.3472006 -380.34274 0 552100 -380.34274 -380.34274 0.020907125 0.037684903 0.033230247 -0.0081937735 -380.34274 0 552200 -380.34274 -380.34274 0.0011520933 0.0011769434 0.0012151905 0.001064146 -380.34274 0 552300 -380.34274 -380.34274 -5.4254968e-07 -7.5400232e-07 -4.9311762e-07 -3.805291e-07 -380.34274 0 552400 -380.34274 -380.34274 -1.513394e-08 -2.875108e-08 -2.7046222e-09 -1.3946118e-08 -380.34274 0 552444 -380.34274 -380.34274 1.0626954e-09 8.6388953e-10 3.6770835e-10 1.9564882e-09 -380.34274 0 Loop time of 0.591601 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 = -380.342574066 -380.342738146 -380.342738146 Force two-norm initial, final = 0.203561 2.51596e-12 Force max component initial, final = 0.171941 1.70887e-12 Final line search alpha, max atom move = 1 1.70887e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48688 | 0.48688 | 0.48688 | 0.0 | 82.30 Neigh | 0.035543 | 0.035543 | 0.035543 | 0.0 | 6.01 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 3.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.05005 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 74 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 : 552444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552444 -380.27474 -380.27474 3.8487009 -161.7422 -48.510369 221.79867 -380.27474 0 552500 -380.27493 -380.27493 -4.6529888 -4.4728613 -6.9990969 -2.4870082 -380.27493 0 552600 -380.27494 -380.27494 0.55425226 0.98858741 -1.7003037 2.3744731 -380.27494 0 552700 -380.27494 -380.27494 -0.057764106 0.2321351 1.0756303 -1.4810578 -380.27494 0 552800 -380.27494 -380.27494 0.023944931 -0.37430369 0.096623637 0.34951485 -380.27494 0 552900 -380.27494 -380.27494 0.003695641 0.0042314146 0.0018144359 0.0050410725 -380.27494 0 553000 -380.27494 -380.27494 2.423307e-05 3.5002817e-05 1.2786213e-05 2.4910179e-05 -380.27494 0 553100 -380.27494 -380.27494 8.990179e-09 6.7887318e-08 1.1079127e-08 -5.1995908e-08 -380.27494 0 553162 -380.27494 -380.27494 5.1295343e-09 3.887623e-09 7.1678964e-09 4.3330834e-09 -380.27494 0 Loop time of 0.778288 on 1 procs for 718 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 = -380.274738153 -380.27493759 -380.27493759 Force two-norm initial, final = 0.247071 8.28193e-12 Force max component initial, final = 0.193752 6.26162e-12 Final line search alpha, max atom move = 1 6.26162e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67053 | 0.67053 | 0.67053 | 0.0 | 86.15 Neigh | 0.0074751 | 0.0074751 | 0.0074751 | 0.0 | 0.96 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.49 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.08005 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553162 -380.19017 -380.19017 5.7284177 -250.01988 1.202186 266.00295 -380.19017 0 553200 -380.19047 -380.19047 -1.0167544 -6.7593001 5.2568966 -1.5478596 -380.19047 0 553300 -380.19048 -380.19048 -0.055986337 -1.0324023 2.2880827 -1.4236394 -380.19048 0 553400 -380.19048 -380.19048 -0.0038336801 -0.0027879047 -0.0019791171 -0.0067340186 -380.19048 0 553500 -380.19048 -380.19048 -0.00023798619 0.00019797078 0.00026970018 -0.0011816295 -380.19048 0 553600 -380.19048 -380.19048 -2.2235524e-08 -1.1594544e-08 1.0199603e-08 -6.5311631e-08 -380.19048 0 553689 -380.19048 -380.19048 1.1575194e-09 6.3761167e-09 4.4141184e-09 -7.317677e-09 -380.19048 0 Loop time of 0.599043 on 1 procs for 527 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 = -380.190165752 -380.190484713 -380.190484713 Force two-norm initial, final = 0.323877 1.06193e-11 Force max component initial, final = 0.232372 6.39163e-12 Final line search alpha, max atom move = 1 6.39163e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50819 | 0.50819 | 0.50819 | 0.0 | 84.83 Neigh | 0.014578 | 0.014578 | 0.014578 | 0.0 | 2.43 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 2.46 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.08 Other | | 0.06093 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 553689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553689 -380.08984 -380.08984 9.8890351 -341.60048 28.910132 342.35745 -380.08984 0 553700 -380.09038 -380.09038 47.316919 55.269641 29.934826 56.74629 -380.09038 0 553800 -380.09047 -380.09047 3.4718605 7.6604757 4.697797 -1.9426912 -380.09047 0 553900 -380.09047 -380.09047 2.258935 1.2541646 -0.53822728 6.0608677 -380.09047 0 554000 -380.09047 -380.09047 -0.11787727 0.67602835 1.5764037 -2.6060638 -380.09047 0 554100 -380.09047 -380.09047 -0.27382653 -0.42054714 -0.14513311 -0.25579935 -380.09047 0 554200 -380.09047 -380.09047 0.0011547552 0.0073237374 -2.5922872e-06 -0.0038568794 -380.09047 0 554300 -380.09047 -380.09047 1.7235374e-06 -1.8257724e-05 4.0016976e-06 1.9426638e-05 -380.09047 0 554400 -380.09047 -380.09047 -1.9909685e-09 -5.9279936e-09 -1.8537226e-09 1.8088108e-09 -380.09047 0 554455 -380.09047 -380.09047 -1.2065894e-08 -1.5931336e-08 -1.54722e-08 -4.7941453e-09 -380.09047 0 Loop time of 0.846446 on 1 procs for 766 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 = -380.089835859 -380.090471521 -380.090471521 Force two-norm initial, final = 0.431538 2.18974e-11 Force max component initial, final = 0.299078 1.39212e-11 Final line search alpha, max atom move = 1 1.39212e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7157 | 0.7157 | 0.7157 | 0.0 | 84.55 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 1.97 Comm | 0.020735 | 0.020735 | 0.020735 | 0.0 | 2.45 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.08 Other | | 0.09245 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554455 -380.03445 -380.03445 -28.198487 -0.54936981 -260.41644 176.37035 -380.03445 0 554500 -380.03464 -380.03464 -1.8308436 2.2841371 -7.0199222 -0.75674558 -380.03464 0 554600 -380.03465 -380.03465 -0.047210617 -0.091407729 -0.4462962 0.39607208 -380.03465 0 554700 -380.03465 -380.03465 0.06307558 0.063650653 0.03747488 0.088101207 -380.03465 0 554759 -380.03465 -380.03465 0.0041199899 0.0050167134 0.0079967484 -0.00065349214 -380.03465 0 Loop time of 0.294616 on 1 procs for 304 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 = -380.034450838 -380.034651421 -380.034651421 Force two-norm initial, final = 0.278831 1.10809e-05 Force max component initial, final = 0.227501 6.98695e-06 Final line search alpha, max atom move = 1 6.98695e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2386 | 0.2386 | 0.2386 | 0.0 | 80.99 Neigh | 0.020957 | 0.020957 | 0.020957 | 0.0 | 7.11 Comm | 0.0093415 | 0.0093415 | 0.0093415 | 0.0 | 3.17 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.10 Other | | 0.02537 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 554759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554759 -379.9101 -379.9101 2.3340474 -452.97863 -3.5515455 463.53231 -379.9101 0 554800 -379.91157 -379.91157 -14.427563 -47.277431 29.848728 -25.853985 -379.91157 0 554900 -379.91161 -379.91161 -0.33032168 2.157628 -0.0015100891 -3.147083 -379.91161 0 554961 -379.91161 -379.91161 0.20488629 0.22359145 0.16606636 0.22500107 -379.91161 0 Loop time of 0.313855 on 1 procs for 202 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.910099816 -379.911605806 -379.911605806 Force two-norm initial, final = 0.581492 0.000375325 Force max component initial, final = 0.40494 0.000196518 Final line search alpha, max atom move = 1 0.000196518 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24501 | 0.24501 | 0.24501 | 0.0 | 78.07 Neigh | 0.033624 | 0.033624 | 0.033624 | 0.0 | 10.71 Comm | 0.0065897 | 0.0065897 | 0.0065897 | 0.0 | 2.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.06 Other | | 0.02841 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 554961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554961 -379.78274 -379.78274 59.324238 -388.70342 49.671721 517.00442 -379.78274 0 555000 -379.78475 -379.78475 -14.858659 -17.377405 -12.258304 -14.940266 -379.78475 0 555100 -379.78479 -379.78479 1.0575713 5.9233749 4.6238432 -7.3745042 -379.78479 0 555200 -379.78481 -379.78481 -0.81783535 -0.79172725 -0.89070226 -0.77107653 -379.78481 0 555300 -379.78481 -379.78481 -0.40940677 0.23324192 -0.93670571 -0.52475651 -379.78481 0 555400 -379.78481 -379.78481 -0.0043135784 0.004783109 -0.021659919 0.0039360749 -379.78481 0 555500 -379.78481 -379.78481 -5.5130606e-05 -5.0276378e-05 -7.2582105e-05 -4.2533335e-05 -379.78481 0 555600 -379.78481 -379.78481 -1.4194633e-06 -1.0369465e-06 1.5273052e-06 -4.7487485e-06 -379.78481 0 555686 -379.78481 -379.78481 -1.6427637e-09 -1.2600992e-09 -4.9946175e-10 -3.1687302e-09 -379.78481 0 Loop time of 0.688505 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 = -379.78273545 -379.784810611 -379.784810611 Force two-norm initial, final = 0.587597 4.47465e-12 Force max component initial, final = 0.451674 2.76788e-12 Final line search alpha, max atom move = 1 2.76788e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57619 | 0.57619 | 0.57619 | 0.0 | 83.69 Neigh | 0.03209 | 0.03209 | 0.03209 | 0.0 | 4.66 Comm | 0.020626 | 0.020626 | 0.020626 | 0.0 | 3.00 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.05882 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 71 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 : 555686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555686 -379.66122 -379.66122 138.70104 -246.18383 107.84864 554.43831 -379.66122 0 555700 -379.66337 -379.66337 -62.441076 -12.282765 -72.300493 -102.73997 -379.66337 0 555800 -379.66373 -379.66373 1.3467707 0.15311519 -6.5827814 10.469978 -379.66373 0 555900 -379.66374 -379.66374 0.024783089 0.42577319 0.44290671 -0.79433063 -379.66374 0 556000 -379.66374 -379.66374 -0.43704354 -0.43066074 -0.36713467 -0.51333522 -379.66374 0 556100 -379.66374 -379.66374 0.076171142 0.068601508 0.098264666 0.061647251 -379.66374 0 556200 -379.66374 -379.66374 0.00024182252 0.0021435651 0.0016189922 -0.0030370897 -379.66374 0 556300 -379.66374 -379.66374 9.277563e-06 9.0617879e-06 8.9339909e-06 9.8369104e-06 -379.66374 0 556400 -379.66374 -379.66374 5.6847689e-09 -9.1344432e-08 1.0068491e-07 7.7138303e-09 -379.66374 0 556469 -379.66374 -379.66374 2.2168994e-09 3.7537868e-09 3.241289e-09 -3.4437771e-10 -379.66374 0 Loop time of 0.766978 on 1 procs for 783 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 = -379.661219973 -379.663735329 -379.663735329 Force two-norm initial, final = 0.563544 5.06605e-12 Force max component initial, final = 0.484434 3.28114e-12 Final line search alpha, max atom move = 1 3.28114e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65337 | 0.65337 | 0.65337 | 0.0 | 85.19 Neigh | 0.022049 | 0.022049 | 0.022049 | 0.0 | 2.87 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.92 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.06823 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556469 -379.55511 -379.55511 199.33387 -118.05847 149.60503 566.45505 -379.55511 0 556500 -379.55755 -379.55755 6.0947155 -51.697404 110.17081 -40.189264 -379.55755 0 556600 -379.55772 -379.55772 -3.9387358 -3.5659198 -4.8737193 -3.3765682 -379.55772 0 556700 -379.55772 -379.55772 -0.49428508 -0.21592096 0.27070992 -1.5376442 -379.55772 0 556800 -379.55772 -379.55772 -0.76689325 -0.51956623 0.32689889 -2.1080124 -379.55772 0 556900 -379.55772 -379.55772 -0.0034738646 0.052081754 -0.039917656 -0.022585691 -379.55772 0 557000 -379.55772 -379.55772 -0.023184691 0.0030538116 -0.046493673 -0.026114211 -379.55772 0 557100 -379.55772 -379.55772 -0.00025112765 -0.0010832374 0.00034238416 -1.2529654e-05 -379.55772 0 557132 -379.55772 -379.55772 -0.00012931115 -0.0013696931 0.0013737497 -0.00039199006 -379.55772 0 Loop time of 0.659087 on 1 procs for 663 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 = -379.555112892 -379.557723642 -379.557723642 Force two-norm initial, final = 0.546699 1.98866e-06 Force max component initial, final = 0.495038 1.20079e-06 Final line search alpha, max atom move = 1 1.20079e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55188 | 0.55188 | 0.55188 | 0.0 | 83.73 Neigh | 0.025838 | 0.025838 | 0.025838 | 0.0 | 3.92 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 3.49 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.09 Other | | 0.05761 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 557132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557132 -379.47078 -379.47078 182.05671 -134.29013 158.40965 522.0506 -379.47078 0 557200 -379.47282 -379.47282 -13.341174 -17.592263 -0.50600678 -21.925253 -379.47282 0 557300 -379.47285 -379.47285 -0.1434408 0.3087509 0.01336766 -0.75244097 -379.47285 0 557400 -379.47285 -379.47285 -0.010189674 -0.054125001 0.21134488 -0.1877889 -379.47285 0 557500 -379.47285 -379.47285 0.004264345 0.018091679 0.021366867 -0.02666551 -379.47285 0 557600 -379.47285 -379.47285 0.00013858045 0.00034796475 3.2529987e-06 6.4523593e-05 -379.47285 0 557700 -379.47285 -379.47285 3.0283831e-06 2.0752225e-06 2.9087103e-06 4.1012163e-06 -379.47285 0 557800 -379.47285 -379.47285 1.0275225e-07 1.3238218e-07 1.5989039e-08 1.5988553e-07 -379.47285 0 557840 -379.47285 -379.47285 2.3051205e-09 5.9889417e-09 6.5115572e-10 2.7526418e-10 -379.47285 0 Loop time of 0.834137 on 1 procs for 708 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 = -379.470782568 -379.472848022 -379.472848022 Force two-norm initial, final = 0.508935 6.67318e-12 Force max component initial, final = 0.456366 5.23755e-12 Final line search alpha, max atom move = 1 5.23755e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70735 | 0.70735 | 0.70735 | 0.0 | 84.80 Neigh | 0.027072 | 0.027072 | 0.027072 | 0.0 | 3.25 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 2.98 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.08 Other | | 0.07407 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 63 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 : 557840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557840 -379.40869 -379.40869 78.422616 -304.47829 129.32134 410.4248 -379.40869 0 557900 -379.40973 -379.40973 -10.715213 13.613728 -10.03551 -35.723856 -379.40973 0 558000 -379.4098 -379.4098 5.2315016 6.8742951 10.112404 -1.2921948 -379.4098 0 558100 -379.4098 -379.4098 2.305807 3.6330097 1.3004981 1.9839132 -379.4098 0 558200 -379.4098 -379.4098 -0.011879836 -0.010988365 -0.0052696464 -0.019381498 -379.4098 0 558300 -379.4098 -379.4098 -0.0022325294 0.032369916 -0.012898663 -0.026168841 -379.4098 0 558400 -379.4098 -379.4098 -4.1493953e-05 -9.9176304e-05 4.5214286e-05 -7.0519842e-05 -379.4098 0 558488 -379.4098 -379.4098 -1.8521727e-05 -1.6105312e-05 -1.7004201e-05 -2.2455669e-05 -379.4098 0 Loop time of 0.69673 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 = -379.408693539 -379.409799591 -379.409799591 Force two-norm initial, final = 0.468915 3.58262e-08 Force max component initial, final = 0.35889 1.96342e-08 Final line search alpha, max atom move = 1 1.96342e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55472 | 0.55472 | 0.55472 | 0.0 | 79.62 Neigh | 0.064426 | 0.064426 | 0.064426 | 0.0 | 9.25 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 3.10 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.0552 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558488 -379.36832 -379.36832 45.35153 -276.00168 87.157939 324.89833 -379.36832 0 558500 -379.36871 -379.36871 -7.1891795 -5.9528854 -8.3316648 -7.2829883 -379.36871 0 558600 -379.36888 -379.36888 -4.2854186 -4.4549256 -7.7720729 -0.62925727 -379.36888 0 558700 -379.36888 -379.36888 -0.92797568 -3.2908458 -2.2269834 2.7339022 -379.36888 0 558800 -379.36888 -379.36888 -0.00064671263 -0.74283452 1.2902254 -0.549331 -379.36888 0 558900 -379.36888 -379.36888 -0.58585812 -0.53784049 -0.82668929 -0.39304458 -379.36888 0 559000 -379.36888 -379.36888 -0.048093773 -0.059626118 0.30246774 -0.38712295 -379.36888 0 559100 -379.36888 -379.36888 -0.011865817 -0.19077652 0.011897976 0.1432811 -379.36888 0 559200 -379.36888 -379.36888 -0.17717363 -0.37382492 0.077185659 -0.23488163 -379.36888 0 559300 -379.36888 -379.36888 0.00014650003 0.00013421623 0.00016097292 0.00014431093 -379.36888 0 559400 -379.36888 -379.36888 7.8226083e-06 1.0429156e-05 6.7244713e-06 6.3141981e-06 -379.36888 0 559500 -379.36888 -379.36888 1.9348098e-08 1.8247171e-08 5.3431052e-09 3.4454017e-08 -379.36888 0 559555 -379.36888 -379.36888 -4.6350396e-09 -2.74354e-09 -5.1187493e-09 -6.0428294e-09 -379.36888 0 Loop time of 1.2495 on 1 procs for 1067 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 = -379.368320065 -379.368879181 -379.368879181 Force two-norm initial, final = 0.384034 8.50464e-12 Force max component initial, final = 0.284158 5.28457e-12 Final line search alpha, max atom move = 1 5.28457e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 87.74 Neigh | 0.018698 | 0.018698 | 0.018698 | 0.0 | 1.50 Comm | 0.030439 | 0.030439 | 0.030439 | 0.0 | 2.44 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.08 Other | | 0.1028 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 559555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559555 -379.35237 -379.35237 71.489712 -80.76363 44.16943 251.06334 -379.35237 0 559600 -379.3526 -379.3526 6.5023704 5.5058921 0.38856424 13.612655 -379.3526 0 559700 -379.35261 -379.35261 0.32520854 1.6804283 -1.7014383 0.9966357 -379.35261 0 559800 -379.35262 -379.35262 -3.9061394 -5.959994 -2.5430328 -3.2153914 -379.35262 0 559900 -379.35262 -379.35262 -0.058895262 0.040786086 -0.080998914 -0.13647296 -379.35262 0 560000 -379.35262 -379.35262 -0.00017104501 0.0097692115 -0.001335941 -0.0089464055 -379.35262 0 560100 -379.35262 -379.35262 -9.0947533e-05 -4.2621957e-05 -0.00011903658 -0.00011118406 -379.35262 0 560104 -379.35262 -379.35262 -2.2210125e-05 -2.6994089e-05 -3.3184664e-05 -6.4516217e-06 -379.35262 0 Loop time of 0.677687 on 1 procs for 549 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 = -379.352366599 -379.352616756 -379.352616756 Force two-norm initial, final = 0.235761 4.49821e-08 Force max component initial, final = 0.219613 2.90309e-08 Final line search alpha, max atom move = 1 2.90309e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54819 | 0.54819 | 0.54819 | 0.0 | 80.89 Neigh | 0.017473 | 0.017473 | 0.017473 | 0.0 | 2.58 Comm | 0.066149 | 0.066149 | 0.066149 | 0.0 | 9.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.07 Other | | 0.04524 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 560104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560104 -379.36223 -379.36223 90.501723 135.3668 -3.1864651 139.32483 -379.36223 0 560200 -379.36229 -379.36229 0.45666985 2.0619543 -2.4958389 1.8038941 -379.36229 0 560300 -379.36229 -379.36229 -3.293539 -1.9442256 -5.7688145 -2.1675768 -379.36229 0 560400 -379.36229 -379.36229 -1.0755137 0.15163923 -0.66210602 -2.7160742 -379.36229 0 560500 -379.36229 -379.36229 0.72571461 0.36990261 1.0667581 0.74048308 -379.36229 0 560600 -379.36229 -379.36229 0.0062081548 0.019969141 0.023590333 -0.024935009 -379.36229 0 560700 -379.36229 -379.36229 0.0032164609 -0.004604182 0.0079194861 0.0063340788 -379.36229 0 560800 -379.36229 -379.36229 0.0010032626 0.0010846271 0.00044783142 0.0014773291 -379.36229 0 560900 -379.36229 -379.36229 -7.0094137e-06 -7.4855366e-06 -7.0323116e-06 -6.510393e-06 -379.36229 0 561000 -379.36229 -379.36229 6.8752034e-09 4.3622271e-09 -1.3901479e-08 3.0164862e-08 -379.36229 0 561019 -379.36229 -379.36229 1.0294239e-10 -2.2125104e-08 1.5555762e-08 6.87817e-09 -379.36229 0 Loop time of 0.948703 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.362226956 -379.362292289 -379.362292289 Force two-norm initial, final = 0.170747 2.48448e-11 Force max component initial, final = 0.121887 1.93564e-11 Final line search alpha, max atom move = 1 1.93564e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82567 | 0.82567 | 0.82567 | 0.0 | 87.03 Neigh | 0.011584 | 0.011584 | 0.011584 | 0.0 | 1.22 Comm | 0.02648 | 0.02648 | 0.02648 | 0.0 | 2.79 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.10 Other | | 0.08383 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 561019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561019 -379.39652 -379.39652 58.057557 273.38632 -59.502995 -39.710655 -379.39652 0 561100 -379.39669 -379.39669 1.2507635 2.2248919 0.28582611 1.2415726 -379.39669 0 561200 -379.39669 -379.39669 -0.18129126 -0.1388753 -0.31043038 -0.094568099 -379.39669 0 561300 -379.39669 -379.39669 0.084587064 0.10522048 0.096658181 0.051882525 -379.39669 0 561400 -379.39669 -379.39669 -0.089598062 -0.094482715 -0.085156225 -0.089155246 -379.39669 0 561500 -379.39669 -379.39669 -0.00069563707 -3.7928177e-06 -0.0013882351 -0.00069488332 -379.39669 0 561600 -379.39669 -379.39669 -7.7086403e-08 -4.9186968e-07 5.6453951e-07 -3.0392904e-07 -379.39669 0 561700 -379.39669 -379.39669 8.8634211e-09 -2.0535079e-08 -2.9177006e-08 7.6302348e-08 -379.39669 0 561735 -379.39669 -379.39669 2.8338879e-10 -1.4965029e-09 -1.9712343e-09 4.3179036e-09 -379.39669 0 Loop time of 1.2409 on 1 procs for 716 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 = -379.396521509 -379.396691538 -379.396691538 Force two-norm initial, final = 0.250016 6.34626e-12 Force max component initial, final = 0.239191 3.77805e-12 Final line search alpha, max atom move = 1 3.77805e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 87.97 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 1.05 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 2.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.1014 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561735 -379.45322 -379.45322 -57.8005 235.8897 -117.31273 -291.97848 -379.45322 0 561800 -379.45415 -379.45415 -26.160243 -44.385702 10.94144 -45.036466 -379.45415 0 561900 -379.4542 -379.4542 3.9242552 1.1441432 7.5680808 3.0605417 -379.4542 0 562000 -379.4542 -379.4542 2.3001904 -0.86594045 6.4390673 1.3274444 -379.4542 0 562100 -379.4542 -379.4542 -0.46704629 -2.038901 -1.7569436 2.3947058 -379.4542 0 562200 -379.4542 -379.4542 0.0041728077 0.10594591 0.00050298308 -0.093930467 -379.4542 0 562235 -379.4542 -379.4542 0.18716137 0.11804488 0.24582376 0.19761546 -379.4542 0 Loop time of 0.597313 on 1 procs for 500 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 = -379.453216625 -379.454200435 -379.454200435 Force two-norm initial, final = 0.353847 0.000327956 Force max component initial, final = 0.255454 0.000215052 Final line search alpha, max atom move = 1 0.000215052 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44125 | 0.44125 | 0.44125 | 0.0 | 73.87 Neigh | 0.035112 | 0.035112 | 0.035112 | 0.0 | 5.88 Comm | 0.051673 | 0.051673 | 0.051673 | 0.0 | 8.65 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.08 Other | | 0.0687 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562235 -379.53416 -379.53416 -225.38469 31.164103 -142.82941 -564.48875 -379.53416 0 562300 -379.53684 -379.53684 -13.597457 -20.867783 50.674738 -70.599326 -379.53684 0 562400 -379.53691 -379.53691 0.021082634 0.19249593 -2.6118986 2.4826506 -379.53691 0 562500 -379.53691 -379.53691 0.24448815 0.10715685 0.45702894 0.16927866 -379.53691 0 562600 -379.53691 -379.53691 -0.12509862 -1.206199 1.5219788 -0.6910757 -379.53691 0 562700 -379.53691 -379.53691 -0.0038689372 -0.0081398737 -0.00038174163 -0.0030851964 -379.53691 0 562800 -379.53691 -379.53691 -0.00019538541 0.0014437224 -0.00048988454 -0.0015399941 -379.53691 0 562900 -379.53691 -379.53691 -2.1965935e-06 -3.9693544e-06 -1.1011886e-05 8.3914602e-06 -379.53691 0 562903 -379.53691 -379.53691 1.0007033e-05 -4.196926e-05 5.3739686e-05 1.8250671e-05 -379.53691 0 Loop time of 0.804968 on 1 procs for 668 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 = -379.534158704 -379.536908231 -379.536908231 Force two-norm initial, final = 0.52849 6.28992e-08 Force max component initial, final = 0.493781 4.69914e-08 Final line search alpha, max atom move = 1 4.69914e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68795 | 0.68795 | 0.68795 | 0.0 | 85.46 Neigh | 0.037966 | 0.037966 | 0.037966 | 0.0 | 4.72 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 2.61 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.08 Other | | 0.05731 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562903 -379.64248 -379.64248 -273.23909 15.358658 -129.06832 -706.00762 -379.64248 0 563000 -379.64625 -379.64625 34.907208 19.354852 18.254188 67.112584 -379.64625 0 563100 -379.64632 -379.64632 3.2598915 4.5430034 3.1138584 2.1228128 -379.64632 0 563200 -379.64632 -379.64632 0.010016796 -0.10050077 -0.14528495 0.27583611 -379.64632 0 563300 -379.64632 -379.64632 -0.20847274 -0.16255182 -0.2726236 -0.19024279 -379.64632 0 563400 -379.64632 -379.64632 -0.00040911257 -0.0010225781 0.0010677918 -0.0012725514 -379.64632 0 563500 -379.64632 -379.64632 3.6237238e-08 1.8683933e-07 4.7622906e-07 -5.5435668e-07 -379.64632 0 563543 -379.64632 -379.64632 3.7161046e-06 7.4805076e-07 1.1903321e-06 9.2099309e-06 -379.64632 0 Loop time of 0.897577 on 1 procs for 640 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 = -379.642483788 -379.646323444 -379.646323444 Force two-norm initial, final = 0.650732 8.16957e-09 Force max component initial, final = 0.617326 8.05327e-09 Final line search alpha, max atom move = 1 8.05327e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71626 | 0.71626 | 0.71626 | 0.0 | 79.80 Neigh | 0.066277 | 0.066277 | 0.066277 | 0.0 | 7.38 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 2.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.09329 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563543 -379.77285 -379.77285 -195.85205 194.57095 -86.518798 -695.60832 -379.77285 0 563600 -379.77625 -379.77625 -7.0571545 -49.838024 -23.2644 51.930961 -379.77625 0 563700 -379.77634 -379.77634 1.4953831 3.043189 -1.9404526 3.3834129 -379.77634 0 563800 -379.77634 -379.77634 0.48016035 0.33879099 0.71333909 0.38835096 -379.77634 0 563900 -379.77634 -379.77634 0.26306623 0.26590842 0.13214507 0.39114521 -379.77634 0 564000 -379.77634 -379.77634 0.0062319666 -0.11082577 0.0094210752 0.1201006 -379.77634 0 564100 -379.77634 -379.77634 -0.084490096 0.21930197 -0.14005934 -0.33271291 -379.77634 0 564200 -379.77634 -379.77634 0.054162767 0.050513284 0.086087757 0.02588726 -379.77634 0 564300 -379.77634 -379.77634 -0.00063927465 -0.0021095628 -0.0022963879 0.0024881267 -379.77634 0 564400 -379.77634 -379.77634 -1.598716e-09 -5.8873817e-07 4.4370349e-07 1.4023853e-07 -379.77634 0 564500 -379.77634 -379.77634 1.0878891e-08 7.4014501e-09 9.9125176e-09 1.5322705e-08 -379.77634 0 564513 -379.77634 -379.77634 1.9284454e-08 9.7642682e-09 2.9889166e-08 1.8199928e-08 -379.77634 0 Loop time of 1.20388 on 1 procs for 970 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 = -379.772846773 -379.776338114 -379.776338114 Force two-norm initial, final = 0.659734 3.17932e-11 Force max component initial, final = 0.60797 2.61176e-11 Final line search alpha, max atom move = 1 2.61176e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97925 | 0.97925 | 0.97925 | 0.0 | 81.34 Neigh | 0.073595 | 0.073595 | 0.073595 | 0.0 | 6.11 Comm | 0.046067 | 0.046067 | 0.046067 | 0.0 | 3.83 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.08 Other | | 0.1037 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564513 -379.91296 -379.91296 -73.540245 402.31312 -27.330645 -595.60321 -379.91296 0 564600 -379.91545 -379.91545 -47.629586 -61.807686 -56.231201 -24.84987 -379.91545 0 564700 -379.91546 -379.91546 1.3063707 4.1283366 1.7579723 -1.9671967 -379.91546 0 564800 -379.91546 -379.91546 -1.1575861 0.41031339 -1.0634358 -2.8196359 -379.91546 0 564900 -379.91546 -379.91546 -0.7076907 -0.91900798 -0.37151385 -0.83255027 -379.91546 0 565000 -379.91546 -379.91546 -0.0057766341 -0.004489688 -0.012303616 -0.00053659861 -379.91546 0 565100 -379.91546 -379.91546 -1.3089479e-05 -2.3082878e-05 2.3712952e-05 -3.9898512e-05 -379.91546 0 565200 -379.91546 -379.91546 -7.4569882e-09 -1.1697565e-08 -1.8520974e-08 7.8475741e-09 -379.91546 0 565254 -379.91546 -379.91546 1.5316647e-08 1.8644199e-08 1.5686859e-08 1.1618882e-08 -379.91546 0 Loop time of 0.917494 on 1 procs for 741 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 = -379.912959241 -379.91546095 -379.91546095 Force two-norm initial, final = 0.648348 2.44527e-11 Force max component initial, final = 0.520405 1.62827e-11 Final line search alpha, max atom move = 1 1.62827e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78342 | 0.78342 | 0.78342 | 0.0 | 85.39 Neigh | 0.036721 | 0.036721 | 0.036721 | 0.0 | 4.00 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 2.72 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.07149 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565254 -380.05004 -380.05004 19.212491 504.29992 26.128069 -472.79052 -380.05004 0 565300 -380.05153 -380.05153 -2.9478951 -4.6921552 -9.7272573 5.5757273 -380.05153 0 565400 -380.0516 -380.0516 0.53800659 0.40247576 1.0459892 0.16555481 -380.0516 0 565500 -380.0516 -380.0516 0.90675734 0.85859725 1.1552216 0.70645318 -380.0516 0 565600 -380.0516 -380.0516 0.18644071 0.11192338 0.44271787 0.0046808631 -380.0516 0 565700 -380.0516 -380.0516 -0.0079674224 0.00019854131 -0.0029257577 -0.021175051 -380.0516 0 565800 -380.0516 -380.0516 -0.00029185387 -0.0011060453 -0.00078100103 0.0010114847 -380.0516 0 565900 -380.0516 -380.0516 -1.4606496e-05 0.0001279643 8.1857231e-05 -0.00025364102 -380.0516 0 566000 -380.0516 -380.0516 -8.4984729e-07 -6.7646916e-07 -1.0011288e-06 -8.7194387e-07 -380.0516 0 566100 -380.0516 -380.0516 7.47479e-10 7.3264297e-09 1.0657333e-08 -1.5741326e-08 -380.0516 0 566162 -380.0516 -380.0516 3.6403234e-09 6.7155966e-09 2.3296019e-09 1.8757719e-09 -380.0516 0 Loop time of 1.12111 on 1 procs for 908 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 = -380.050044211 -380.05159916 -380.05159916 Force two-norm initial, final = 0.618389 6.63915e-12 Force max component initial, final = 0.440564 5.86452e-12 Final line search alpha, max atom move = 1 5.86452e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9336 | 0.9336 | 0.9336 | 0.0 | 83.28 Neigh | 0.031794 | 0.031794 | 0.031794 | 0.0 | 2.84 Comm | 0.029475 | 0.029475 | 0.029475 | 0.0 | 2.63 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.09 Other | | 0.1251 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 566162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566162 -380.17534 -380.17534 33.910521 431.29613 51.875723 -381.44029 -380.17534 0 566200 -380.1762 -380.1762 54.863125 111.40283 3.5005078 49.686036 -380.1762 0 566300 -380.17623 -380.17623 1.1652479 1.7667956 0.60611173 1.1228365 -380.17623 0 566400 -380.17623 -380.17623 0.016961668 0.039799767 -0.0025558222 0.01364106 -380.17623 0 566500 -380.17623 -380.17623 -6.935443e-05 -5.8673052e-05 -7.7911591e-05 -7.1478648e-05 -380.17623 0 566600 -380.17623 -380.17623 1.2259295e-07 1.2406116e-07 -2.1124004e-08 2.6484169e-07 -380.17623 0 566647 -380.17623 -380.17623 6.8477247e-08 3.694521e-08 8.8819733e-08 7.9666799e-08 -380.17623 0 Loop time of 0.6926 on 1 procs for 485 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 = -380.175344004 -380.176233043 -380.176233043 Force two-norm initial, final = 0.514754 1.09331e-10 Force max component initial, final = 0.376774 7.75968e-11 Final line search alpha, max atom move = 1 7.75968e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6193 | 0.6193 | 0.6193 | 0.0 | 89.42 Neigh | 0.017129 | 0.017129 | 0.017129 | 0.0 | 2.47 Comm | 0.013893 | 0.013893 | 0.013893 | 0.0 | 2.01 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.07 Other | | 0.0417 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566647 -380.28458 -380.28458 9.214467 303.85563 86.704472 -362.9167 -380.28458 0 566700 -380.28514 -380.28514 27.298565 1.1507511 64.733337 16.011607 -380.28514 0 566800 -380.28517 -380.28517 5.2876506 1.0291092 5.146119 9.6877238 -380.28517 0 566900 -380.28518 -380.28518 -1.408339 -3.0973306 -3.707818 2.5801316 -380.28518 0 567000 -380.28518 -380.28518 1.9145547 1.2008744 5.1320927 -0.58930284 -380.28518 0 567100 -380.28518 -380.28518 0.0057962174 0.002748661 0.018309479 -0.0036694879 -380.28518 0 567200 -380.28518 -380.28518 0.0015130208 -0.0020413181 0.0075468135 -0.00096643298 -380.28518 0 567300 -380.28518 -380.28518 2.4004952e-05 3.373226e-05 2.89557e-05 9.3268975e-06 -380.28518 0 567400 -380.28518 -380.28518 2.3057457e-08 4.3228693e-06 2.8478655e-06 -7.1015625e-06 -380.28518 0 567500 -380.28518 -380.28518 1.564402e-09 -6.403063e-09 1.6965605e-08 -5.8693363e-09 -380.28518 0 567600 -380.28518 -380.28518 1.3509679e-09 -1.8951357e-09 4.1549471e-09 1.7930924e-09 -380.28518 0 567612 -380.28518 -380.28518 1.0658636e-09 1.3833161e-09 9.0743658e-10 9.0683824e-10 -380.28518 0 Loop time of 1.00167 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284583717 -380.285177452 -380.285177452 Force two-norm initial, final = 0.426871 1.87979e-12 Force max component initial, final = 0.317037 1.20815e-12 Final line search alpha, max atom move = 1 1.20815e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85444 | 0.85444 | 0.85444 | 0.0 | 85.30 Neigh | 0.033952 | 0.033952 | 0.033952 | 0.0 | 3.39 Comm | 0.028058 | 0.028058 | 0.028058 | 0.0 | 2.80 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08413 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 567612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567612 -380.37589 -380.37589 -21.895591 179.26503 143.07084 -388.02265 -380.37589 0 567700 -380.37644 -380.37644 -0.38082939 1.2047308 -0.92215839 -1.4250606 -380.37644 0 567800 -380.37644 -380.37644 -0.26564965 1.8058754 -0.66528542 -1.9375389 -380.37644 0 567900 -380.37644 -380.37644 0.00046503 -0.0037692168 -0.018139758 0.023304065 -380.37644 0 568000 -380.37644 -380.37644 0.00044961735 -0.0039254005 0.0043874935 0.00088675902 -380.37644 0 568100 -380.37644 -380.37644 3.6510888e-08 -1.3838451e-06 1.2787518e-06 2.1462593e-07 -380.37644 0 568199 -380.37644 -380.37644 -1.9413214e-09 6.5668363e-10 -1.1856926e-08 5.3762778e-09 -380.37644 0 Loop time of 0.758893 on 1 procs for 587 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 = -380.375892459 -380.376441662 -380.376441662 Force two-norm initial, final = 0.398827 2.15777e-11 Force max component initial, final = 0.338963 1.03567e-11 Final line search alpha, max atom move = 1 1.03567e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65961 | 0.65961 | 0.65961 | 0.0 | 86.92 Neigh | 0.026513 | 0.026513 | 0.026513 | 0.0 | 3.49 Comm | 0.018315 | 0.018315 | 0.018315 | 0.0 | 2.41 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.05377 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 568199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568199 -380.44807 -380.44807 -39.821784 48.453359 208.1547 -376.07341 -380.44807 0 568200 -380.44812 -380.44812 59.463251 45.073217 85.804811 47.511725 -380.44812 0 568300 -380.44858 -380.44858 -0.3722597 -2.2920304 -1.7735057 2.948757 -380.44858 0 568400 -380.44858 -380.44858 -1.0867699 -1.8776881 -0.55232646 -0.83029524 -380.44858 0 568500 -380.44858 -380.44858 -0.091479115 -0.11500655 0.039022332 -0.19845313 -380.44858 0 568600 -380.44858 -380.44858 0.00011371354 -0.0011955961 0.0019905622 -0.00045382541 -380.44858 0 568700 -380.44858 -380.44858 5.7972084e-08 1.2962232e-07 -7.4056771e-08 1.183507e-07 -380.44858 0 568792 -380.44858 -380.44858 1.221028e-08 -3.3837445e-09 1.507727e-08 2.4937316e-08 -380.44858 0 Loop time of 0.684569 on 1 procs for 593 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 = -380.448070114 -380.448580812 -380.448580812 Force two-norm initial, final = 0.382304 2.63186e-11 Force max component initial, final = 0.32851 2.17874e-11 Final line search alpha, max atom move = 1 2.17874e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54895 | 0.54895 | 0.54895 | 0.0 | 80.19 Neigh | 0.054002 | 0.054002 | 0.054002 | 0.0 | 7.89 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 4.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.08 Other | | 0.05103 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 568792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568792 -380.49942 -380.49942 -37.757802 -74.544252 271.16565 -309.8948 -380.49942 0 568800 -380.49965 -380.49965 0.58036107 31.892845 9.472408 -39.624169 -380.49965 0 568900 -380.49979 -380.49979 -0.26302737 -3.7000584 -0.77264305 3.6836193 -380.49979 0 569000 -380.4998 -380.4998 0.9482945 2.8050488 1.0946911 -1.0548564 -380.4998 0 569100 -380.4998 -380.4998 -0.59828518 -0.61166071 -0.51805489 -0.66513993 -380.4998 0 569200 -380.4998 -380.4998 -0.026315249 -0.13942769 -0.013609466 0.074091412 -380.4998 0 569300 -380.4998 -380.4998 0.00014456011 0.0020634243 -0.00050139322 -0.0011283507 -380.4998 0 569400 -380.4998 -380.4998 0.00030870816 0.00033255081 0.00031862337 0.00027495031 -380.4998 0 569500 -380.4998 -380.4998 1.4676272e-07 9.6614735e-06 7.1601325e-06 -1.6381318e-05 -380.4998 0 569585 -380.4998 -380.4998 -2.6081999e-09 3.7119347e-08 1.1925902e-08 -5.6869849e-08 -380.4998 0 Loop time of 0.793241 on 1 procs for 793 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 = -380.499415795 -380.499798248 -380.499798248 Force two-norm initial, final = 0.36892 8.82215e-11 Force max component initial, final = 0.270686 4.96819e-11 Final line search alpha, max atom move = 1 4.96819e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66432 | 0.66432 | 0.66432 | 0.0 | 83.75 Neigh | 0.042195 | 0.042195 | 0.042195 | 0.0 | 5.32 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 2.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.0631 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 569585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569585 -380.52816 -380.52816 -28.326633 -194.28579 315.13687 -205.83098 -380.52816 0 569600 -380.52835 -380.52835 -1.0001734 -1.0428432 -4.5762625 2.6185855 -380.52835 0 569700 -380.52838 -380.52838 1.0501571 -0.79893166 2.7459617 1.2034413 -380.52838 0 569800 -380.52839 -380.52839 -0.081107481 -1.8693427 2.7694318 -1.1434115 -380.52839 0 569900 -380.52839 -380.52839 0.81255238 0.7902455 0.58372068 1.063691 -380.52839 0 570000 -380.52839 -380.52839 -0.26717 -0.21743048 -0.29593089 -0.28814864 -380.52839 0 570100 -380.52839 -380.52839 0.00040300506 0.00037728572 0.00050364897 0.00032808049 -380.52839 0 570200 -380.52839 -380.52839 -2.6200519e-06 -2.3528172e-06 -1.2932032e-06 -4.2141353e-06 -380.52839 0 570300 -380.52839 -380.52839 -1.724649e-08 1.691987e-07 -1.1938907e-07 -1.015491e-07 -380.52839 0 570400 -380.52839 -380.52839 -1.045093e-09 2.4991536e-09 4.2795985e-10 -6.0623924e-09 -380.52839 0 570407 -380.52839 -380.52839 2.2611837e-09 2.0198372e-09 1.4436438e-09 3.3200702e-09 -380.52839 0 Loop time of 0.995295 on 1 procs for 822 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 = -380.528161478 -380.52838542 -380.52838542 Force two-norm initial, final = 0.371895 3.94762e-12 Force max component initial, final = 0.27525 2.90014e-12 Final line search alpha, max atom move = 1 2.90014e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87094 | 0.87094 | 0.87094 | 0.0 | 87.51 Neigh | 0.011455 | 0.011455 | 0.011455 | 0.0 | 1.15 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 2.28 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.08917 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570407 -380.53308 -380.53308 -26.734102 -304.14642 317.02386 -93.079749 -380.53308 0 570500 -380.5332 -380.5332 -1.8568982 -5.5441486 -1.9111459 1.8846001 -380.5332 0 570600 -380.53321 -380.53321 5.1300981 5.0155889 4.6004414 5.7742641 -380.53321 0 570700 -380.53321 -380.53321 0.10800631 0.26801239 -0.65419774 0.71020429 -380.53321 0 570800 -380.53321 -380.53321 0.00093125525 -0.010760553 -0.018333488 0.031887806 -380.53321 0 570900 -380.53321 -380.53321 3.5317639e-06 -2.142472e-06 -1.1126429e-06 1.3850406e-05 -380.53321 0 571000 -380.53321 -380.53321 4.9174835e-08 -8.6413568e-08 2.3295094e-07 9.8713774e-10 -380.53321 0 571100 -380.53321 -380.53321 2.1454597e-08 -1.818837e-08 8.1391401e-08 1.1607602e-09 -380.53321 0 571116 -380.53321 -380.53321 5.4516398e-11 1.3063185e-09 6.2325546e-10 -1.7660248e-09 -380.53321 0 Loop time of 0.855674 on 1 procs for 709 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 = -380.533078325 -380.533205609 -380.533205609 Force two-norm initial, final = 0.393129 4.54804e-12 Force max component initial, final = 0.276889 1.54249e-12 Final line search alpha, max atom move = 1 1.54249e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76715 | 0.76715 | 0.76715 | 0.0 | 89.65 Neigh | 0.011924 | 0.011924 | 0.011924 | 0.0 | 1.39 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.08 Other | | 0.05723 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 571116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571116 -380.51422 -380.51422 -49.186244 -403.25483 259.28192 -3.5858257 -380.51422 0 571200 -380.51432 -380.51432 0.96736402 5.3775371 -0.25606258 -2.2193825 -380.51432 0 571300 -380.51432 -380.51432 0.0083822736 0.013630876 -0.027755258 0.039271203 -380.51432 0 571400 -380.51432 -380.51432 -0.014286034 -0.011174122 -0.016464543 -0.015219436 -380.51432 0 571500 -380.51432 -380.51432 4.2197983e-05 -1.2542491e-05 0.0001329363 6.2001382e-06 -380.51432 0 571596 -380.51432 -380.51432 1.3290356e-08 7.9265641e-09 1.2500861e-08 1.9443643e-08 -380.51432 0 Loop time of 0.45944 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.514217645 -380.514320265 -380.514320265 Force two-norm initial, final = 0.419325 2.65274e-11 Force max component initial, final = 0.352195 1.69808e-11 Final line search alpha, max atom move = 1 1.69808e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40615 | 0.40615 | 0.40615 | 0.0 | 88.40 Neigh | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.36 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 2.69 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.10 Other | | 0.03877 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 571596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571596 -380.47329 -380.47329 -49.425699 -439.73481 196.02631 95.431406 -380.47329 0 571600 -380.47337 -380.47337 32.69075 33.603304 34.221121 30.247824 -380.47337 0 571700 -380.47339 -380.47339 0.3923425 1.0828866 0.74365206 -0.64951116 -380.47339 0 571768 -380.47339 -380.47339 0.00047149494 -0.014128637 0.0096722739 0.0058708484 -380.47339 0 Loop time of 0.173912 on 1 procs for 172 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.473290072 -380.473392732 -380.473392732 Force two-norm initial, final = 0.429012 2.56538e-05 Force max component initial, final = 0.384042 1.23425e-05 Final line search alpha, max atom move = 1 1.23425e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14969 | 0.14969 | 0.14969 | 0.0 | 86.07 Neigh | 0.0044007 | 0.0044007 | 0.0044007 | 0.0 | 2.53 Comm | 0.0048859 | 0.0048859 | 0.0048859 | 0.0 | 2.81 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.09 Other | | 0.01474 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571768 -380.41311 -380.41311 6.8974574 -390.95544 164.3775 247.2703 -380.41311 0 571800 -380.41329 -380.41329 7.7241451 11.190468 9.5341597 2.447808 -380.41329 0 571900 -380.4133 -380.4133 -2.4569395 -2.2985955 -2.5033857 -2.5688373 -380.4133 0 572000 -380.4133 -380.4133 -1.1402955 -1.5631671 -1.3523471 -0.5053723 -380.4133 0 572100 -380.4133 -380.4133 -1.1028408 -1.0808854 -1.0737979 -1.1538392 -380.4133 0 572200 -380.4133 -380.4133 0.068674523 0.80521091 -0.26675087 -0.33243648 -380.4133 0 572300 -380.4133 -380.4133 -0.011845604 0.04179073 -0.0066522119 -0.070675329 -380.4133 0 572400 -380.4133 -380.4133 -0.0078726707 0.0066930475 -0.0064965765 -0.023814483 -380.4133 0 572500 -380.4133 -380.4133 -0.00011181879 -0.0001801661 -4.4072913e-05 -0.00011121734 -380.4133 0 572600 -380.4133 -380.4133 6.1249036e-07 7.8314702e-07 4.1661134e-07 6.3771271e-07 -380.4133 0 572700 -380.4133 -380.4133 1.7951541e-08 6.9973853e-10 1.7200648e-08 3.5954237e-08 -380.4133 0 572800 -380.4133 -380.4133 -1.6872968e-10 6.2362398e-10 -1.8467381e-09 7.1692506e-10 -380.4133 0 572832 -380.4133 -380.4133 1.2544093e-09 1.9068748e-09 1.2150043e-09 6.4134881e-10 -380.4133 0 Loop time of 1.22581 on 1 procs for 1064 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 = -380.413107177 -380.413301428 -380.413301428 Force two-norm initial, final = 0.429785 2.42257e-12 Force max component initial, final = 0.341428 1.66577e-12 Final line search alpha, max atom move = 1 1.66577e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 89.04 Neigh | 0.019909 | 0.019909 | 0.019909 | 0.0 | 1.62 Comm | 0.028357 | 0.028357 | 0.028357 | 0.0 | 2.31 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.08 Other | | 0.08482 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 572832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572832 -380.33874 -380.33874 74.171396 -344.45529 139.50679 427.46269 -380.33874 0 572900 -380.33931 -380.33931 7.5556928 7.427515 11.502643 3.7369206 -380.33931 0 573000 -380.33932 -380.33932 -0.13038651 -0.21328252 -0.084340035 -0.093536968 -380.33932 0 573100 -380.33932 -380.33932 -0.1926059 -0.15769677 -0.36926464 -0.050856283 -380.33932 0 573200 -380.33932 -380.33932 -0.060781137 -0.03210879 -0.089008014 -0.061226607 -380.33932 0 573300 -380.33932 -380.33932 2.2495989e-07 1.4958589e-05 -1.6739624e-05 2.4559149e-06 -380.33932 0 573400 -380.33932 -380.33932 -1.8370429e-08 -1.4152328e-08 -2.3421207e-08 -1.7537753e-08 -380.33932 0 573464 -380.33932 -380.33932 6.8646525e-09 1.0170048e-08 7.6206576e-09 2.8032519e-09 -380.33932 0 Loop time of 0.738844 on 1 procs for 632 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 = -380.338739049 -380.339317036 -380.339317036 Force two-norm initial, final = 0.499685 1.14688e-11 Force max component initial, final = 0.37331 8.88436e-12 Final line search alpha, max atom move = 1 8.88436e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63996 | 0.63996 | 0.63996 | 0.0 | 86.62 Neigh | 0.024436 | 0.024436 | 0.024436 | 0.0 | 3.31 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 2.54 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.08 Other | | 0.05499 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573464 -380.25817 -380.25817 130.39109 -287.84498 123.01313 556.00511 -380.25817 0 573500 -380.25923 -380.25923 -2.6742819 11.748356 -33.820684 14.049482 -380.25923 0 573600 -380.25928 -380.25928 1.3341127 1.3890446 1.1563188 1.4569748 -380.25928 0 573700 -380.25928 -380.25928 -0.013353062 -0.14905739 0.16642353 -0.057425318 -380.25928 0 573800 -380.25928 -380.25928 -0.00083386868 -0.001287628 -0.0019467794 0.00073280134 -380.25928 0 573873 -380.25928 -380.25928 -3.4237352e-05 -8.8013101e-05 1.517065e-05 -2.9869604e-05 -380.25928 0 Loop time of 0.41703 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258165504 -380.259275209 -380.259275209 Force two-norm initial, final = 0.567286 9.54986e-08 Force max component initial, final = 0.48559 7.68901e-08 Final line search alpha, max atom move = 1 7.68901e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34606 | 0.34606 | 0.34606 | 0.0 | 82.98 Neigh | 0.024854 | 0.024854 | 0.024854 | 0.0 | 5.96 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 2.96 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.08 Other | | 0.03335 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573873 -380.18137 -380.18137 166.9103 -196.87064 122.436 575.16554 -380.18137 0 573900 -380.18256 -380.18256 -25.987018 -39.120852 -24.576287 -14.263916 -380.18256 0 574000 -380.18266 -380.18266 1.174265 2.8348331 3.5380267 -2.8500647 -380.18266 0 574100 -380.18267 -380.18267 2.0997896 0.55890039 2.8934952 2.8469732 -380.18267 0 574200 -380.18267 -380.18267 0.79713263 1.218316 1.0728287 0.10025312 -380.18267 0 574300 -380.18267 -380.18267 0.21016729 0.45148371 -0.26025391 0.43927207 -380.18267 0 574400 -380.18267 -380.18267 0.14862073 0.10907655 0.19648487 0.14030078 -380.18267 0 574500 -380.18267 -380.18267 0.059097286 0.070094575 0.091217809 0.015979473 -380.18267 0 574600 -380.18267 -380.18267 -0.029003716 -0.024422186 -0.011928373 -0.05066059 -380.18267 0 574700 -380.18267 -380.18267 -4.9543303e-05 -1.9703407e-05 -8.0957958e-07 -0.00012811692 -380.18267 0 574800 -380.18267 -380.18267 -2.4479083e-07 -3.2811923e-07 -1.7370538e-07 -2.3254789e-07 -380.18267 0 574869 -380.18267 -380.18267 -6.289486e-09 -4.5804408e-09 -2.9880883e-08 1.5592866e-08 -380.18267 0 Loop time of 1.13675 on 1 procs for 996 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 = -380.181365057 -380.182670512 -380.182670512 Force two-norm initial, final = 0.554454 4.37524e-11 Force max component initial, final = 0.50237 2.61022e-11 Final line search alpha, max atom move = 1 2.61022e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93526 | 0.93526 | 0.93526 | 0.0 | 82.28 Neigh | 0.031672 | 0.031672 | 0.031672 | 0.0 | 2.79 Comm | 0.027422 | 0.027422 | 0.027422 | 0.0 | 2.41 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.08 Other | | 0.1412 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 574869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574869 -380.11575 -380.11575 95.363101 -264.29955 104.67314 445.71571 -380.11575 0 574900 -380.11657 -380.11657 -62.252044 -84.136585 -93.145922 -9.4736244 -380.11657 0 575000 -380.11661 -380.11661 0.99422134 1.8554481 -1.0363623 2.1635782 -380.11661 0 575100 -380.11661 -380.11661 -2.9462295 -1.7661215 -4.2509341 -2.821633 -380.11661 0 575200 -380.11661 -380.11661 1.0245871 0.56924725 1.6591648 0.84534935 -380.11661 0 575300 -380.11661 -380.11661 -0.00056805933 -0.0060162857 0.0025070754 0.0018050323 -380.11661 0 575400 -380.11661 -380.11661 -0.00023655733 0.00053514826 -0.0012871913 4.2371028e-05 -380.11661 0 575500 -380.11661 -380.11661 -8.9004122e-06 -7.3906058e-06 -5.2206537e-06 -1.4089977e-05 -380.11661 0 575600 -380.11661 -380.11661 -5.2322827e-08 -7.3083985e-08 3.4066625e-08 -1.1795112e-07 -380.11661 0 575700 -380.11661 -380.11661 -7.011125e-09 -5.4131039e-10 1.3170849e-08 -3.3662914e-08 -380.11661 0 575747 -380.11661 -380.11661 -1.7962359e-09 8.9348531e-10 -1.4761081e-09 -4.8060849e-09 -380.11661 0 Loop time of 0.976378 on 1 procs for 878 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 = -380.115745825 -380.116606352 -380.116606352 Force two-norm initial, final = 0.471809 5.59555e-12 Force max component initial, final = 0.389353 4.19777e-12 Final line search alpha, max atom move = 1 4.19777e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83696 | 0.83696 | 0.83696 | 0.0 | 85.72 Neigh | 0.022846 | 0.022846 | 0.022846 | 0.0 | 2.34 Comm | 0.023998 | 0.023998 | 0.023998 | 0.0 | 2.46 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.0916 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575747 -380.06397 -380.06397 -9.7653588 -350.29232 66.146105 254.85014 -380.06397 0 575800 -380.06429 -380.06429 -28.346454 -27.593971 -33.116713 -24.328678 -380.06429 0 575900 -380.0643 -380.0643 -3.410573 -1.5345377 -4.1650469 -4.5321345 -380.0643 0 576000 -380.0643 -380.0643 0.50465176 0.54620528 1.2905787 -0.32282875 -380.0643 0 576100 -380.0643 -380.0643 0.10063266 -1.579616 0.83957373 1.0419402 -380.0643 0 576200 -380.0643 -380.0643 -0.014808513 -0.020412474 -0.016380648 -0.0076324163 -380.0643 0 576237 -380.0643 -380.0643 0.0023704911 0.0028452439 0.0024357927 0.0018304367 -380.0643 0 Loop time of 0.597997 on 1 procs for 490 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 = -380.063969053 -380.06430273 -380.06430273 Force two-norm initial, final = 0.387279 3.65005e-06 Force max component initial, final = 0.306019 2.48613e-06 Final line search alpha, max atom move = 1 2.48613e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50327 | 0.50327 | 0.50327 | 0.0 | 84.16 Neigh | 0.025535 | 0.025535 | 0.025535 | 0.0 | 4.27 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 4.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.08 Other | | 0.04362 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576237 -380.02984 -380.02984 -41.348871 -251.81711 21.755247 106.01525 -380.02984 0 576300 -380.02992 -380.02992 -4.0547507 -7.3180588 -2.2257481 -2.6204452 -380.02992 0 576400 -380.02992 -380.02992 -0.79716466 -2.3211499 -0.28084093 0.21049683 -380.02992 0 576500 -380.02992 -380.02992 -0.95324064 0.13598148 0.0043250804 -3.0000285 -380.02992 0 576600 -380.02992 -380.02992 0.27423911 0.78922342 0.12766801 -0.094174097 -380.02992 0 576700 -380.02992 -380.02992 0.0019857353 0.0019396352 0.0017050139 0.0023125567 -380.02992 0 576800 -380.02992 -380.02992 3.8986355e-06 -5.6520339e-07 2.3619142e-06 9.8991958e-06 -380.02992 0 576900 -380.02992 -380.02992 7.7798447e-08 8.885168e-08 3.2653645e-08 1.1189002e-07 -380.02992 0 576983 -380.02992 -380.02992 2.9774353e-09 -4.7939438e-09 4.3397085e-09 9.3865414e-09 -380.02992 0 Loop time of 0.868454 on 1 procs for 746 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 = -380.029840386 -380.029919799 -380.029919799 Force two-norm initial, final = 0.240987 1.11538e-11 Force max component initial, final = 0.21999 8.19939e-12 Final line search alpha, max atom move = 1 8.19939e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74495 | 0.74495 | 0.74495 | 0.0 | 85.78 Neigh | 0.0059795 | 0.0059795 | 0.0059795 | 0.0 | 0.69 Comm | 0.020114 | 0.020114 | 0.020114 | 0.0 | 2.32 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.011448 | 0.011448 | 0.011448 | 0.0 | 1.32 Other | | 0.08583 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 576983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576983 -380.01754 -380.01754 -33.184449 -64.20437 -21.038739 -14.310238 -380.01754 0 577000 -380.01755 -380.01755 -0.71036976 -8.9140107 11.484728 -4.7018265 -380.01755 0 577100 -380.01755 -380.01755 0.1173212 0.20076754 0.78875548 -0.63755941 -380.01755 0 577200 -380.01755 -380.01755 -0.073854467 -0.0029997616 0.20248091 -0.42104455 -380.01755 0 577300 -380.01755 -380.01755 -0.16441696 -0.097184413 -0.10614456 -0.28992192 -380.01755 0 577400 -380.01755 -380.01755 -0.00070350504 -0.0068416064 0.002302361 0.0024287302 -380.01755 0 577500 -380.01755 -380.01755 -3.5708207e-05 -7.3736123e-05 -1.3432534e-05 -1.9955966e-05 -380.01755 0 577544 -380.01755 -380.01755 -1.8913571e-07 -1.6622948e-06 6.6602024e-06 -5.5653147e-06 -380.01755 0 Loop time of 0.805149 on 1 procs for 561 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 = -380.017543125 -380.017551973 -380.017551973 Force two-norm initial, final = 0.0609999 7.7421e-09 Force max component initial, final = 0.0560883 5.8181e-09 Final line search alpha, max atom move = 1 5.8181e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72593 | 0.72593 | 0.72593 | 0.0 | 90.16 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 1.97 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.05 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.07 Other | | 0.06158 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 577544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577544 -380.02856 -380.02856 -22.517941 124.65904 -62.111666 -130.1012 -380.02856 0 577600 -380.02867 -380.02867 -12.739467 -13.88331 -21.239117 -3.0959737 -380.02867 0 577700 -380.02867 -380.02867 1.7246259 0.74245821 1.8925815 2.5388379 -380.02867 0 577800 -380.02867 -380.02867 1.9710351 2.6919286 1.7662249 1.454952 -380.02867 0 577900 -380.02867 -380.02867 -0.020460714 -1.0379995 -0.064561412 1.0411788 -380.02867 0 578000 -380.02867 -380.02867 0.00011998274 0.00069161537 -0.00087461178 0.00054294464 -380.02867 0 578100 -380.02867 -380.02867 2.2697214e-05 1.4080146e-05 2.7914188e-05 2.6097309e-05 -380.02867 0 578200 -380.02867 -380.02867 8.4565789e-08 -1.2429746e-07 3.4950235e-07 2.8492477e-08 -380.02867 0 578234 -380.02867 -380.02867 4.7884849e-09 -1.117511e-10 7.5956023e-09 6.8816033e-09 -380.02867 0 Loop time of 1.40821 on 1 procs for 690 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 = -380.028562591 -380.028669577 -380.028669577 Force two-norm initial, final = 0.169651 9.78998e-12 Force max component initial, final = 0.113652 6.63526e-12 Final line search alpha, max atom move = 1 6.63526e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2028 | 1.2028 | 1.2028 | 0.0 | 85.41 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 2.00 Comm | 0.052127 | 0.052127 | 0.052127 | 0.0 | 3.70 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.05 Other | | 0.1243 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 578234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578234 -380.06157 -380.06157 -43.854063 224.48657 -98.636885 -257.41188 -380.06157 0 578300 -380.06197 -380.06197 2.249464 -7.1091978 10.123482 3.7341074 -380.06197 0 578400 -380.06198 -380.06198 -0.77552898 -2.9724943 2.4481086 -1.8022013 -380.06198 0 578500 -380.06198 -380.06198 0.00075112872 -0.34626557 -0.031609338 0.38012829 -380.06198 0 578600 -380.06198 -380.06198 0.0016905904 0.007812503 0.0005369613 -0.0032776929 -380.06198 0 578700 -380.06198 -380.06198 9.0115932e-05 0.0003580215 -0.00013617614 4.8502435e-05 -380.06198 0 578800 -380.06198 -380.06198 4.7290716e-08 -1.1272703e-08 4.561725e-08 1.075276e-07 -380.06198 0 578892 -380.06198 -380.06198 4.1407787e-09 4.1629812e-09 3.8050628e-09 4.4542921e-09 -380.06198 0 Loop time of 0.871478 on 1 procs for 658 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 = -380.061574147 -380.061980417 -380.061980417 Force two-norm initial, final = 0.316758 7.16093e-12 Force max component initial, final = 0.22486 3.89135e-12 Final line search alpha, max atom move = 1 3.89135e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72621 | 0.72621 | 0.72621 | 0.0 | 83.33 Neigh | 0.04874 | 0.04874 | 0.04874 | 0.0 | 5.59 Comm | 0.02083 | 0.02083 | 0.02083 | 0.0 | 2.39 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.08 Other | | 0.07486 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578892 -380.11467 -380.11467 -123.7445 157.5699 -125.44317 -403.36023 -380.11467 0 578900 -380.11529 -380.11529 -32.239437 -42.312212 14.516142 -68.922239 -380.11529 0 579000 -380.11563 -380.11563 17.816419 13.905871 14.524892 25.018494 -380.11563 0 579100 -380.11563 -380.11563 -1.6538724 -3.1289228 -3.9323892 2.0996948 -380.11563 0 579200 -380.11563 -380.11563 -0.11045375 0.96782231 0.064408165 -1.3635917 -380.11563 0 579300 -380.11563 -380.11563 -0.018239224 -0.073683158 0.0043863379 0.014579147 -380.11563 0 579400 -380.11563 -380.11563 -0.013825919 -0.023112173 -0.0020821237 -0.016283462 -380.11563 0 579500 -380.11563 -380.11563 -0.00019165988 -2.4755586e-05 -0.00018959343 -0.00036063062 -380.11563 0 579600 -380.11563 -380.11563 -2.1149807e-07 3.7565013e-05 2.9176826e-05 -6.7376333e-05 -380.11563 0 579700 -380.11563 -380.11563 2.5808689e-08 1.7098198e-07 -6.9188155e-08 -2.4367756e-08 -380.11563 0 579774 -380.11563 -380.11563 2.6756574e-09 2.1098508e-09 1.6919691e-09 4.2251523e-09 -380.11563 0 Loop time of 1.0875 on 1 procs for 882 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 = -380.114665711 -380.115633032 -380.115633032 Force two-norm initial, final = 0.405419 5.5062e-12 Force max component initial, final = 0.352327 3.6909e-12 Final line search alpha, max atom move = 1 3.6909e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90579 | 0.90579 | 0.90579 | 0.0 | 83.29 Neigh | 0.063312 | 0.063312 | 0.063312 | 0.0 | 5.82 Comm | 0.030533 | 0.030533 | 0.030533 | 0.0 | 2.81 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.09 Other | | 0.08669 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 127 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 : 579774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579774 -380.18509 -380.18509 -141.81105 178.9212 -136.46218 -467.89216 -380.18509 0 579800 -380.18618 -380.18618 -75.140756 -97.644679 -69.932511 -57.845078 -380.18618 0 579900 -380.18632 -380.18632 0.82457906 -2.1753078 3.2121776 1.4368674 -380.18632 0 580000 -380.18632 -380.18632 0.32162185 0.90169008 -0.48928147 0.55245694 -380.18632 0 580100 -380.18632 -380.18632 -1.0778078 -1.2179145 -1.1256767 -0.88983225 -380.18632 0 580200 -380.18632 -380.18632 -0.07687022 0.10233589 -0.072397891 -0.26054866 -380.18632 0 580300 -380.18632 -380.18632 -0.00038752816 -0.00025215207 -0.00024395932 -0.0006664731 -380.18632 0 580400 -380.18632 -380.18632 -0.0002327534 -0.00023904061 -5.9760975e-06 -0.00045324349 -380.18632 0 580447 -380.18632 -380.18632 5.2443895e-06 5.5311133e-06 9.8365784e-06 3.6547679e-07 -380.18632 0 Loop time of 0.711828 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.185086013 -380.186320155 -380.186320155 Force two-norm initial, final = 0.466398 1.11963e-08 Force max component initial, final = 0.408632 8.58952e-09 Final line search alpha, max atom move = 1 8.58952e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59876 | 0.59876 | 0.59876 | 0.0 | 84.12 Neigh | 0.028058 | 0.028058 | 0.028058 | 0.0 | 3.94 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 2.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.06313 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 57 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 : 580447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580447 -380.26407 -380.26407 -63.877704 339.9439 -142.8025 -388.77452 -380.26407 0 580500 -380.26487 -380.26487 -7.1443875 4.5397253 -9.0094353 -16.963453 -380.26487 0 580600 -380.26489 -380.26489 -2.4614886 3.7149012 -4.3090455 -6.7903215 -380.26489 0 580700 -380.26489 -380.26489 -0.37072394 1.0847099 -1.0086407 -1.1882411 -380.26489 0 580800 -380.26489 -380.26489 0.093910202 -2.3257596 -0.2277152 2.8352054 -380.26489 0 580900 -380.26489 -380.26489 0.0047590515 0.039090509 -0.017102976 -0.0077103783 -380.26489 0 581000 -380.26489 -380.26489 0.0012311639 0.0027493621 0.0092082839 -0.0082641542 -380.26489 0 581100 -380.26489 -380.26489 0.00099522255 -0.0123984 0.0088565088 0.0065275585 -380.26489 0 581200 -380.26489 -380.26489 8.366645e-05 0.00010315097 9.8329822e-05 4.9518557e-05 -380.26489 0 581300 -380.26489 -380.26489 3.8148319e-08 2.5137298e-08 -2.5778514e-08 1.1508617e-07 -380.26489 0 581400 -380.26489 -380.26489 -8.8872084e-09 -1.1187587e-08 -1.1015441e-09 -1.4372495e-08 -380.26489 0 Loop time of 1.25697 on 1 procs for 953 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 = -380.264072585 -380.264893524 -380.264893524 Force two-norm initial, final = 0.476226 1.6037e-11 Force max component initial, final = 0.339478 1.2552e-11 Final line search alpha, max atom move = 1 1.2552e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 86.71 Neigh | 0.03203 | 0.03203 | 0.03203 | 0.0 | 2.55 Comm | 0.029183 | 0.029183 | 0.029183 | 0.0 | 2.32 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.08 Other | | 0.1046 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 581400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581400 -380.33983 -380.33983 15.513494 435.62111 -169.10504 -219.97559 -380.33983 0 581500 -380.34012 -380.34012 -4.1143619 -4.2068148 -2.5626696 -5.5736012 -380.34012 0 581600 -380.34013 -380.34013 -0.62285976 -1.9685202 -2.4555453 2.5554862 -380.34013 0 581700 -380.34013 -380.34013 1.1279156 1.205059 0.98208014 1.1966076 -380.34013 0 581800 -380.34013 -380.34013 0.18896149 0.23082035 0.11010925 0.22595487 -380.34013 0 581900 -380.34013 -380.34013 0.00034289534 0.00079871077 0.00031544514 -8.5469889e-05 -380.34013 0 582000 -380.34013 -380.34013 1.8042545e-07 -6.9308675e-06 6.3550287e-06 1.1171152e-06 -380.34013 0 582100 -380.34013 -380.34013 -6.3652998e-09 -8.4398483e-08 -2.6659837e-07 3.3190096e-07 -380.34013 0 582153 -380.34013 -380.34013 -1.9921206e-07 -2.6434434e-07 -9.6307062e-08 -2.3698477e-07 -380.34013 0 Loop time of 0.801658 on 1 procs for 753 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 = -380.339833175 -380.340126207 -380.340126207 Force two-norm initial, final = 0.453446 3.21722e-10 Force max component initial, final = 0.380351 2.30733e-10 Final line search alpha, max atom move = 1 2.30733e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68861 | 0.68861 | 0.68861 | 0.0 | 85.90 Neigh | 0.014252 | 0.014252 | 0.014252 | 0.0 | 1.78 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 3.34 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.07112 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582153 -380.40263 -380.40263 92.557006 513.54937 -194.2911 -41.587245 -380.40263 0 582200 -380.40274 -380.40274 -0.51470921 -0.80711097 2.1512685 -2.8882851 -380.40274 0 582300 -380.40274 -380.40274 2.2368414 1.5170665 2.1596963 3.0337613 -380.40274 0 582317 -380.40274 -380.40274 0.14519561 0.11188875 0.10862485 0.21507322 -380.40274 0 Loop time of 0.175542 on 1 procs for 164 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 = -380.402628607 -380.402738404 -380.402738404 Force two-norm initial, final = 0.480928 0.000248657 Force max component initial, final = 0.44839 0.000187807 Final line search alpha, max atom move = 1 0.000187807 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14868 | 0.14868 | 0.14868 | 0.0 | 84.70 Neigh | 0.0057633 | 0.0057633 | 0.0057633 | 0.0 | 3.28 Comm | 0.0052402 | 0.0052402 | 0.0052402 | 0.0 | 2.99 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.10 Other | | 0.01566 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 582317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582317 -380.44627 -380.44627 135.67509 548.24678 -223.62017 82.398666 -380.44627 0 582400 -380.44643 -380.44643 3.9869058 4.296187 4.1180462 3.5464841 -380.44643 0 582500 -380.44643 -380.44643 0.33753342 -0.15374494 -1.2301528 2.396498 -380.44643 0 582600 -380.44643 -380.44643 -0.36279779 0.90474853 -0.16924892 -1.823893 -380.44643 0 582700 -380.44643 -380.44643 -0.0061413775 -0.0050410395 -0.0028273484 -0.010555745 -380.44643 0 582800 -380.44643 -380.44643 -6.1665879e-05 -5.5178046e-05 -5.931313e-05 -7.0506461e-05 -380.44643 0 582900 -380.44643 -380.44643 -4.5120976e-07 -3.6713868e-07 -4.7120701e-07 -5.1528359e-07 -380.44643 0 583000 -380.44643 -380.44643 -5.2892491e-09 -8.2483039e-09 -2.1056233e-09 -5.5138201e-09 -380.44643 0 583069 -380.44643 -380.44643 -7.9845396e-09 -9.43118e-09 -1.314977e-08 -1.3726684e-09 -380.44643 0 Loop time of 0.74962 on 1 procs for 752 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 = -380.446273172 -380.446428798 -380.446428798 Force two-norm initial, final = 0.522626 1.42789e-11 Force max component initial, final = 0.478714 1.1486e-11 Final line search alpha, max atom move = 1 1.1486e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65562 | 0.65562 | 0.65562 | 0.0 | 87.46 Neigh | 0.0032337 | 0.0032337 | 0.0032337 | 0.0 | 0.43 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 2.82 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.09 Other | | 0.06874 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 583069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583069 -380.46753 -380.46753 114.2793 477.32979 -279.3955 144.90362 -380.46753 0 583100 -380.46771 -380.46771 -14.453227 -16.178661 -6.8755976 -20.305423 -380.46771 0 583200 -380.46772 -380.46772 1.8651906 1.5288303 1.2917725 2.774969 -380.46772 0 583300 -380.46772 -380.46772 -0.052625966 -0.7547988 0.90504229 -0.30812139 -380.46772 0 583400 -380.46772 -380.46772 -0.56483328 -0.6966417 -0.39484118 -0.60301697 -380.46772 0 583500 -380.46772 -380.46772 -0.0098153707 -0.0169901 -0.0037109396 -0.0087450728 -380.46772 0 583600 -380.46772 -380.46772 -8.7488185e-07 -5.6118332e-05 2.7186878e-05 2.6306808e-05 -380.46772 0 583700 -380.46772 -380.46772 2.1744253e-06 -6.694579e-07 2.9055263e-06 4.2872075e-06 -380.46772 0 583792 -380.46772 -380.46772 3.5577943e-09 2.1468381e-10 3.842339e-09 6.6163602e-09 -380.46772 0 Loop time of 1.19486 on 1 procs for 723 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 = -380.467532561 -380.467724849 -380.467724849 Force two-norm initial, final = 0.500291 9.7016e-12 Force max component initial, final = 0.416832 5.778e-12 Final line search alpha, max atom move = 1 5.778e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 85.77 Neigh | 0.033346 | 0.033346 | 0.033346 | 0.0 | 2.79 Comm | 0.050501 | 0.050501 | 0.050501 | 0.0 | 4.23 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.06 Other | | 0.08527 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 583792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583792 -380.46499 -380.46499 71.722645 353.83802 -312.38779 173.7177 -380.46499 0 583800 -380.46514 -380.46514 -29.348719 -41.138489 -36.886613 -10.021055 -380.46514 0 583900 -380.46519 -380.46519 -3.0829551 -11.843199 -0.32862531 2.9229587 -380.46519 0 584000 -380.46519 -380.46519 2.648091 3.4373938 5.6225107 -1.1156315 -380.46519 0 584100 -380.46519 -380.46519 -1.3236393 -1.5754305 -2.615129 0.21964147 -380.46519 0 584200 -380.46519 -380.46519 -0.02251279 -0.027101064 -0.016341249 -0.024096056 -380.46519 0 584300 -380.46519 -380.46519 -0.00088922926 -0.00066643589 -0.0012912992 -0.00070995264 -380.46519 0 584400 -380.46519 -380.46519 -4.1913213e-05 -5.949625e-05 -2.1677418e-05 -4.4565971e-05 -380.46519 0 584451 -380.46519 -380.46519 -3.0426262e-06 1.533737e-06 8.2800243e-07 -1.1489618e-05 -380.46519 0 Loop time of 0.680095 on 1 procs for 659 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 = -380.464993127 -380.465193783 -380.465193783 Force two-norm initial, final = 0.440487 1.01904e-08 Force max component initial, final = 0.309019 1.0034e-08 Final line search alpha, max atom move = 1 1.0034e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58347 | 0.58347 | 0.58347 | 0.0 | 85.79 Neigh | 0.011811 | 0.011811 | 0.011811 | 0.0 | 1.74 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 4.57 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05302 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584451 -380.4394 -380.4394 46.842564 222.4301 -289.45499 207.55258 -380.4394 0 584500 -380.43961 -380.43961 -0.59543434 8.5017377 0.80193621 -11.089977 -380.43961 0 584600 -380.43963 -380.43963 -3.8466446 -5.1359262 -3.4134705 -2.9905372 -380.43963 0 584700 -380.43963 -380.43963 0.48773902 1.5756185 0.49026334 -0.6026648 -380.43963 0 584800 -380.43963 -380.43963 0.33410293 -0.020603168 0.32829193 0.69462002 -380.43963 0 584900 -380.43963 -380.43963 0.0062550463 -0.010496224 -0.021950799 0.051212161 -380.43963 0 585000 -380.43963 -380.43963 0.003203272 0.0043759256 0.0019993589 0.0032345315 -380.43963 0 585100 -380.43963 -380.43963 0.00022840471 0.00023733244 0.00029240086 0.00015548083 -380.43963 0 585200 -380.43963 -380.43963 1.4324702e-07 -7.1738949e-08 -3.0660616e-08 5.3214062e-07 -380.43963 0 585300 -380.43963 -380.43963 4.6494455e-09 3.7456951e-09 4.3783698e-09 5.8242715e-09 -380.43963 0 585310 -380.43963 -380.43963 2.9803757e-09 4.2898628e-10 3.4422277e-09 5.069913e-09 -380.43963 0 Loop time of 0.77588 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.439404471 -380.439633903 -380.439633903 Force two-norm initial, final = 0.36874 6.941e-12 Force max component initial, final = 0.252809 4.42772e-12 Final line search alpha, max atom move = 1 4.42772e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65554 | 0.65554 | 0.65554 | 0.0 | 84.49 Neigh | 0.028028 | 0.028028 | 0.028028 | 0.0 | 3.61 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 2.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.06832 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 585310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585310 -380.39265 -380.39265 36.408793 94.198992 -233.55117 248.57856 -380.39265 0 585400 -380.39293 -380.39293 -2.1865255 5.0131954 -2.5313295 -9.0414424 -380.39293 0 585500 -380.39293 -380.39293 1.522436 1.6622413 1.8016121 1.1034544 -380.39293 0 585600 -380.39293 -380.39293 -0.041184179 -0.39980803 -1.0167099 1.2929654 -380.39293 0 585700 -380.39293 -380.39293 0.00070614139 0.00193273 0.0024797275 -0.0022940334 -380.39293 0 585800 -380.39293 -380.39293 8.2012772e-08 9.3667966e-06 -9.2950184e-06 1.7426019e-07 -380.39293 0 585900 -380.39293 -380.39293 -2.5511361e-09 6.3985703e-10 1.748622e-09 -1.0041887e-08 -380.39293 0 585942 -380.39293 -380.39293 4.807654e-09 9.0307529e-09 -1.351695e-09 6.7439041e-09 -380.39293 0 Loop time of 0.573205 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.392654722 -380.392931205 -380.392931205 Force two-norm initial, final = 0.312353 1.00599e-11 Force max component initial, final = 0.21712 7.88787e-12 Final line search alpha, max atom move = 1 7.88787e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48429 | 0.48429 | 0.48429 | 0.0 | 84.49 Neigh | 0.020451 | 0.020451 | 0.020451 | 0.0 | 3.57 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 3.01 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.05053 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 585942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585942 -380.32685 -380.32685 23.409782 -36.515714 -166.89012 273.63518 -380.32685 0 586000 -380.32715 -380.32715 -3.7161279 5.7713431 2.182397 -19.102124 -380.32715 0 586100 -380.32716 -380.32716 -2.2157626 -3.4405241 -3.8410924 0.63432857 -380.32716 0 586200 -380.32716 -380.32716 0.64507725 0.29122444 2.0741929 -0.43018563 -380.32716 0 586300 -380.32716 -380.32716 0.020121262 0.16843561 -0.33277381 0.22470199 -380.32716 0 586400 -380.32716 -380.32716 -0.00060055554 0.00014461482 0.029064784 -0.031011065 -380.32716 0 586492 -380.32716 -380.32716 0.00041226177 0.00034922373 8.8753062e-05 0.00079880853 -380.32716 0 Loop time of 0.481257 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.32685332 -380.327156617 -380.327156617 Force two-norm initial, final = 0.286275 1.34698e-06 Force max component initial, final = 0.239019 6.97668e-07 Final line search alpha, max atom move = 1 6.97668e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41007 | 0.41007 | 0.41007 | 0.0 | 85.21 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 3.20 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 2.94 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.10 Other | | 0.04108 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586492 -380.24372 -380.24372 8.8354672 -159.94098 -103.97749 290.42487 -380.24372 0 586500 -380.24399 -380.24399 -13.287435 -15.577577 -27.416518 3.1317898 -380.24399 0 586600 -380.24406 -380.24406 -1.2163787 1.4443471 -3.0771933 -2.0162898 -380.24406 0 586700 -380.24406 -380.24406 0.5496666 0.68278 -2.3011899 3.2674097 -380.24406 0 586800 -380.24406 -380.24406 -0.3909768 -1.3326208 0.09359374 0.066096648 -380.24406 0 586900 -380.24406 -380.24406 0.012875861 -0.011754457 0.035317475 0.015064567 -380.24406 0 587000 -380.24406 -380.24406 0.046675601 0.03224083 0.04209811 0.065687863 -380.24406 0 587100 -380.24406 -380.24406 -2.6154895e-05 -0.00047361219 0.00046352129 -6.8373791e-05 -380.24406 0 587200 -380.24406 -380.24406 2.2252563e-07 0.00013318162 7.6148935e-05 -0.00020866298 -380.24406 0 587300 -380.24406 -380.24406 -8.8347535e-08 -3.0505208e-08 -4.063169e-08 -1.939057e-07 -380.24406 0 587302 -380.24406 -380.24406 4.3174751e-09 1.3452893e-08 -1.3607541e-08 1.3107074e-08 -380.24406 0 Loop time of 0.68875 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.243716278 -380.24406444 -380.24406444 Force two-norm initial, final = 0.308992 3.78453e-11 Force max component initial, final = 0.253696 1.18873e-11 Final line search alpha, max atom move = 1 1.18873e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59641 | 0.59641 | 0.59641 | 0.0 | 86.59 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 1.62 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 2.91 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.06032 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587302 -380.14461 -380.14461 4.7752445 -262.76242 -53.71805 330.80621 -380.14461 0 587400 -380.14513 -380.14513 -0.9940834 -6.9685931 1.0426766 2.9436664 -380.14513 0 587500 -380.14513 -380.14513 2.3409434 0.99239427 4.9992935 1.0311424 -380.14513 0 587600 -380.14513 -380.14513 -0.99299367 -2.1147615 -0.75500219 -0.10921734 -380.14513 0 587700 -380.14513 -380.14513 0.021383444 0.029612155 0.01637346 0.018164717 -380.14513 0 587800 -380.14513 -380.14513 0.00042469871 0.00067240556 0.0017077884 -0.0011060978 -380.14513 0 587900 -380.14513 -380.14513 4.522433e-05 8.241136e-05 6.326373e-05 -1.0002098e-05 -380.14513 0 588000 -380.14513 -380.14513 8.2282078e-06 5.403017e-06 1.2064232e-05 7.217374e-06 -380.14513 0 588097 -380.14513 -380.14513 -6.2962911e-09 -1.0265672e-08 -6.9214494e-09 -1.7017523e-09 -380.14513 0 Loop time of 0.678101 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.144605022 -380.145134007 -380.145134007 Force two-norm initial, final = 0.379624 2.34381e-11 Force max component initial, final = 0.288977 8.96955e-12 Final line search alpha, max atom move = 1 8.96955e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58322 | 0.58322 | 0.58322 | 0.0 | 86.01 Neigh | 0.012766 | 0.012766 | 0.012766 | 0.0 | 1.88 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 2.95 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.06129 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 588097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588097 -380.03141 -380.03141 -3.3339067 -380.67253 -27.897712 398.56853 -380.03141 0 588100 -380.03189 -380.03189 703.17933 848.94711 493.72493 766.86594 -380.03189 0 588200 -380.03235 -380.03235 -0.69662764 -0.41551274 -3.7462389 2.0718687 -380.03235 0 588300 -380.03235 -380.03235 -0.12589953 -0.1371898 0.2195521 -0.46006089 -380.03235 0 588400 -380.03235 -380.03235 -0.00017290175 0.00041291246 -0.00022928404 -0.00070233367 -380.03235 0 588440 -380.03235 -380.03235 -2.5286782e-05 -0.00013403869 -6.4282682e-05 0.00012246102 -380.03235 0 Loop time of 0.323901 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.031407196 -380.032353938 -380.032353938 Force two-norm initial, final = 0.493191 4.51467e-07 Force max component initial, final = 0.34818 1.33059e-07 Final line search alpha, max atom move = 1 1.33059e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26496 | 0.26496 | 0.26496 | 0.0 | 81.80 Neigh | 0.020323 | 0.020323 | 0.020323 | 0.0 | 6.27 Comm | 0.010203 | 0.010203 | 0.010203 | 0.0 | 3.15 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.10 Other | | 0.02802 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 588440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588440 -379.97993 -379.97993 -27.198997 -0.53260547 -234.92215 153.85777 -379.97993 0 588500 -379.9801 -379.9801 -1.1151761 4.4358056 0.4160697 -8.1974037 -379.9801 0 588600 -379.9801 -379.9801 0.59796098 1.282132 0.74731648 -0.23556552 -379.9801 0 588700 -379.9801 -379.9801 0.13124593 0.39996049 0.17846268 -0.18468539 -379.9801 0 588800 -379.9801 -379.9801 0.13458659 0.26045558 -0.38269507 0.52599927 -379.9801 0 588900 -379.9801 -379.9801 -1.6163931e-05 -5.5061217e-05 1.8412612e-05 -1.1843189e-05 -379.9801 0 589000 -379.9801 -379.9801 -2.2844224e-08 4.0305139e-07 -3.47057e-07 -1.2452706e-07 -379.9801 0 589100 -379.9801 -379.9801 -2.0775271e-08 1.9800789e-08 -3.3741899e-08 -4.8384702e-08 -379.9801 0 589165 -379.9801 -379.9801 -2.219087e-10 3.7203059e-10 -2.6175066e-09 1.5797499e-09 -379.9801 0 Loop time of 0.669593 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.979928463 -379.9801021 -379.9801021 Force two-norm initial, final = 0.249259 2.84803e-12 Force max component initial, final = 0.205227 2.28693e-12 Final line search alpha, max atom move = 1 2.28693e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57758 | 0.57758 | 0.57758 | 0.0 | 86.26 Neigh | 0.0074596 | 0.0074596 | 0.0074596 | 0.0 | 1.11 Comm | 0.021531 | 0.021531 | 0.021531 | 0.0 | 3.22 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.11 Other | | 0.06216 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 589165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589165 -379.84543 -379.84543 6.333329 -450.45164 -36.745984 506.19762 -379.84543 0 589200 -379.8473 -379.8473 -0.40941353 18.850108 -9.7095783 -10.36877 -379.8473 0 589300 -379.84737 -379.84737 -0.40548213 -5.3613602 2.3494471 1.7954667 -379.84737 0 589400 -379.84738 -379.84738 -3.1019337 -3.4881852 -2.3593407 -3.4582753 -379.84738 0 589500 -379.84738 -379.84738 0.084224807 -0.53083095 0.29567758 0.48782779 -379.84738 0 589600 -379.84738 -379.84738 -0.1569097 -0.12672093 -0.11876576 -0.2252424 -379.84738 0 589700 -379.84738 -379.84738 -0.0010250326 -0.0030488186 -0.0012378179 0.0012115388 -379.84738 0 589800 -379.84738 -379.84738 0.0033249084 0.0017320174 0.0031535221 0.0050891857 -379.84738 0 589900 -379.84738 -379.84738 -2.4266593e-06 -2.7597278e-06 -2.7568239e-06 -1.7634261e-06 -379.84738 0 589966 -379.84738 -379.84738 -1.8856536e-08 -6.5164671e-08 -2.1849694e-08 3.0444758e-08 -379.84738 0 Loop time of 0.751504 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.845427043 -379.847376644 -379.847376644 Force two-norm initial, final = 0.611348 7.41479e-11 Force max component initial, final = 0.442211 5.69498e-11 Final line search alpha, max atom move = 1 5.69498e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63161 | 0.63161 | 0.63161 | 0.0 | 84.05 Neigh | 0.028959 | 0.028959 | 0.028959 | 0.0 | 3.85 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 3.03 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.06729 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589966 -379.71204 -379.71204 73.105866 -361.08001 33.155139 547.24246 -379.71204 0 590000 -379.71446 -379.71446 -17.094815 -22.957412 -17.625622 -10.701412 -379.71446 0 590100 -379.71456 -379.71456 -1.2535574 -10.785954 -0.38404386 7.4093257 -379.71456 0 590200 -379.71456 -379.71456 -0.12398494 1.2475872 -0.26748997 -1.3520521 -379.71456 0 590300 -379.71456 -379.71456 1.6997069 2.3493134 2.003636 0.74617128 -379.71456 0 590400 -379.71456 -379.71456 -0.027567349 -0.063430228 0.020501943 -0.039773764 -379.71456 0 590500 -379.71456 -379.71456 -1.3601666e-06 2.0209419e-05 -1.6739106e-05 -7.5508121e-06 -379.71456 0 590600 -379.71456 -379.71456 1.3905524e-06 9.2507823e-07 1.6050677e-06 1.6415114e-06 -379.71456 0 590700 -379.71456 -379.71456 -1.1684638e-08 -7.4827252e-09 -2.51318e-08 -2.4393874e-09 -379.71456 0 590747 -379.71456 -379.71456 -9.3639862e-09 -7.0668453e-09 -9.6471154e-09 -1.1377998e-08 -379.71456 0 Loop time of 0.732477 on 1 procs for 781 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 = -379.71204033 -379.714564863 -379.714564863 Force two-norm initial, final = 0.597614 1.53454e-11 Force max component initial, final = 0.478104 9.93901e-12 Final line search alpha, max atom move = 1 9.93901e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59923 | 0.59923 | 0.59923 | 0.0 | 81.81 Neigh | 0.04851 | 0.04851 | 0.04851 | 0.0 | 6.62 Comm | 0.022875 | 0.022875 | 0.022875 | 0.0 | 3.12 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.09 Other | | 0.06103 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 108 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590747 -379.58818 -379.58818 153.92552 -221.66784 104.03983 579.40456 -379.58818 0 590800 -379.5909 -379.5909 -27.552083 -13.18974 -59.702663 -9.7638471 -379.5909 0 590900 -379.59111 -379.59111 4.1418584 23.399623 -4.5070741 -6.4669732 -379.59111 0 591000 -379.59112 -379.59112 1.0562371 0.7267533 1.6848947 0.75706319 -379.59112 0 591100 -379.59112 -379.59112 -0.0039489934 -0.0012044125 -0.0095412298 -0.0011013378 -379.59112 0 591200 -379.59112 -379.59112 1.8380843e-06 -3.3957965e-06 6.6632704e-06 2.246779e-06 -379.59112 0 591300 -379.59112 -379.59112 -5.9467005e-08 -6.0398694e-08 -7.1530381e-08 -4.6471941e-08 -379.59112 0 591400 -379.59112 -379.59112 6.0219686e-09 6.8587149e-09 2.4202904e-09 8.7869005e-09 -379.59112 0 591422 -379.59112 -379.59112 1.9287267e-09 3.7621627e-10 3.1220664e-09 2.2878974e-09 -379.59112 0 Loop time of 0.622634 on 1 procs for 675 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.588177934 -379.591115311 -379.591115311 Force two-norm initial, final = 0.576777 3.72689e-12 Force max component initial, final = 0.506284 2.72846e-12 Final line search alpha, max atom move = 1 2.72846e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52173 | 0.52173 | 0.52173 | 0.0 | 83.79 Neigh | 0.028647 | 0.028647 | 0.028647 | 0.0 | 4.60 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.99 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05285 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 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 : 591422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591422 -379.48271 -379.48271 215.51548 -107.80727 160.50809 593.84562 -379.48271 0 591500 -379.48569 -379.48569 -20.230054 -10.059277 -111.56122 60.930337 -379.48569 0 591600 -379.48572 -379.48572 0.025504507 -0.64207573 -0.024760636 0.74334989 -379.48572 0 591700 -379.48572 -379.48572 -0.056417663 -0.015439712 0.14986905 -0.30368233 -379.48572 0 591800 -379.48572 -379.48572 0.014038718 0.016037567 0.11694568 -0.090867097 -379.48572 0 591900 -379.48572 -379.48572 5.8053949e-05 0.0013791329 -0.001419403 0.00021443193 -379.48572 0 592000 -379.48572 -379.48572 9.7752832e-06 8.6952942e-06 1.0890784e-05 9.7397712e-06 -379.48572 0 592100 -379.48572 -379.48572 8.0855583e-08 2.2419779e-08 3.3482666e-08 1.866643e-07 -379.48572 0 592115 -379.48572 -379.48572 -6.8184573e-09 -1.0541384e-08 -4.4453467e-10 -9.4694536e-09 -379.48572 0 Loop time of 0.652955 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.482714872 -379.485723812 -379.485723812 Force two-norm initial, final = 0.570651 1.3165e-11 Force max component initial, final = 0.519039 9.21774e-12 Final line search alpha, max atom move = 1 9.21774e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53833 | 0.53833 | 0.53833 | 0.0 | 82.44 Neigh | 0.039171 | 0.039171 | 0.039171 | 0.0 | 6.00 Comm | 0.01989 | 0.01989 | 0.01989 | 0.0 | 3.05 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.10 Other | | 0.0548 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 592115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592115 -379.40095 -379.40095 202.14579 -139.80518 190.88552 555.35704 -379.40095 0 592200 -379.40335 -379.40335 -6.0412663 -5.1632798 -3.9382044 -9.0223146 -379.40335 0 592300 -379.40336 -379.40336 0.53997502 0.3679787 0.87284441 0.37910194 -379.40336 0 592400 -379.40336 -379.40336 0.27893405 -0.090172712 0.3721849 0.55478996 -379.40336 0 592500 -379.40336 -379.40336 0.0024434204 0.01556058 -0.017152246 0.0089219276 -379.40336 0 592600 -379.40336 -379.40336 4.799943e-07 -1.4365071e-05 7.6915602e-06 8.113494e-06 -379.40336 0 592700 -379.40336 -379.40336 -1.5968565e-08 -1.009683e-08 -1.567265e-07 1.1891764e-07 -379.40336 0 592800 -379.40336 -379.40336 -2.8014343e-08 -4.2503516e-08 -3.0866414e-08 -1.06731e-08 -379.40336 0 592821 -379.40336 -379.40336 1.0939558e-09 2.3147159e-09 2.5030397e-09 -1.5358882e-09 -379.40336 0 Loop time of 0.642859 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.400951636 -379.403363766 -379.403363766 Force two-norm initial, final = 0.545223 5.71779e-12 Force max component initial, final = 0.48557 2.189e-12 Final line search alpha, max atom move = 1 2.189e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54424 | 0.54424 | 0.54424 | 0.0 | 84.66 Neigh | 0.025632 | 0.025632 | 0.025632 | 0.0 | 3.99 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 2.93 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.10 Other | | 0.05339 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592821 -379.34206 -379.34206 110.2307 -303.6098 183.93809 450.36382 -379.34206 0 592900 -379.34344 -379.34344 -5.9095057 -30.747906 -13.436829 26.456217 -379.34344 0 593000 -379.34344 -379.34344 0.8286664 -0.37364619 0.83020211 2.0294433 -379.34344 0 593100 -379.34344 -379.34344 0.123099 -0.14966014 0.091010925 0.42794622 -379.34344 0 593200 -379.34344 -379.34344 -0.014392362 -0.042723927 -0.022864916 0.022411757 -379.34344 0 593300 -379.34344 -379.34344 -7.4632687e-07 -5.4533631e-05 2.8600731e-05 2.369392e-05 -379.34344 0 593400 -379.34344 -379.34344 -4.7215946e-07 -1.4526771e-05 6.8533142e-06 6.2569784e-06 -379.34344 0 593500 -379.34344 -379.34344 -1.8755419e-08 -1.6061965e-08 -2.3408838e-08 -1.6795453e-08 -379.34344 0 593564 -379.34344 -379.34344 -2.7790531e-09 -4.5087556e-09 -4.3520251e-09 5.2362128e-10 -379.34344 0 Loop time of 0.721931 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.342056312 -379.343441613 -379.343441613 Force two-norm initial, final = 0.509669 8.78412e-12 Force max component initial, final = 0.393908 3.94547e-12 Final line search alpha, max atom move = 1 3.94547e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6079 | 0.6079 | 0.6079 | 0.0 | 84.20 Neigh | 0.031195 | 0.031195 | 0.031195 | 0.0 | 4.32 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 2.91 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.06098 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 593564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593564 -379.30488 -379.30488 74.539552 -260.98171 130.80935 353.79102 -379.30488 0 593600 -379.30553 -379.30553 -7.9043925 18.194068 5.2361684 -47.143414 -379.30553 0 593700 -379.3056 -379.3056 5.0568109 4.7455246 2.2513527 8.1735554 -379.3056 0 593800 -379.3056 -379.3056 1.4381983 1.2248713 2.1999257 0.88979797 -379.3056 0 593900 -379.3056 -379.3056 -0.11508561 -0.42967443 0.12943573 -0.04501814 -379.3056 0 594000 -379.3056 -379.3056 -0.030386361 0.25274872 -0.026562096 -0.31734571 -379.3056 0 594100 -379.3056 -379.3056 -0.0037676631 -0.0040726342 0.0034361327 -0.010666488 -379.3056 0 594120 -379.3056 -379.3056 -0.0025542034 -0.0038091489 -0.0022943424 -0.0015591188 -379.3056 0 Loop time of 0.703409 on 1 procs for 556 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 = -379.304878791 -379.305599677 -379.305599677 Force two-norm initial, final = 0.405135 4.21276e-06 Force max component initial, final = 0.309521 3.33378e-06 Final line search alpha, max atom move = 1 3.33378e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56774 | 0.56774 | 0.56774 | 0.0 | 80.71 Neigh | 0.060408 | 0.060408 | 0.060408 | 0.0 | 8.59 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.77 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.08 Other | | 0.05513 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594120 -379.29177 -379.29177 76.096673 -67.173829 51.243738 244.22011 -379.29177 0 594200 -379.29201 -379.29201 -43.092586 -36.875246 -51.824585 -40.577928 -379.29201 0 594300 -379.29204 -379.29204 -0.8264693 -2.2322343 -1.5971725 1.3499989 -379.29204 0 594400 -379.29204 -379.29204 -6.3614837 -6.6553893 -4.7551459 -7.6739158 -379.29204 0 594500 -379.29204 -379.29204 -0.0094859362 -0.012878229 -0.0093467744 -0.0062328051 -379.29204 0 594600 -379.29204 -379.29204 3.9611053e-07 -4.12097e-05 1.3963184e-05 2.8434848e-05 -379.29204 0 594700 -379.29204 -379.29204 3.3296597e-07 4.3314212e-07 5.188561e-07 4.6899696e-08 -379.29204 0 594800 -379.29204 -379.29204 -1.2832422e-08 -1.0054041e-08 -1.1180911e-08 -1.7262314e-08 -379.29204 0 594900 -379.29204 -379.29204 2.4554548e-09 3.3073552e-09 5.8864337e-09 -1.8274247e-09 -379.29204 0 595000 -379.29204 -379.29204 -1.51421e-08 -2.1957283e-08 -1.6808504e-08 -6.6605143e-09 -379.29204 0 595005 -379.29204 -379.29204 7.733059e-09 7.1934525e-09 1.1351653e-08 4.6540713e-09 -379.29204 0 Loop time of 0.917884 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.291770184 -379.292037973 -379.292037973 Force two-norm initial, final = 0.228045 1.40765e-11 Force max component initial, final = 0.213703 9.93438e-12 Final line search alpha, max atom move = 1 9.93438e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76097 | 0.76097 | 0.76097 | 0.0 | 82.90 Neigh | 0.051343 | 0.051343 | 0.051343 | 0.0 | 5.59 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 2.97 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.10 Other | | 0.07726 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 595005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595005 -379.30356 -379.30356 62.475486 138.87363 -36.874004 85.426835 -379.30356 0 595100 -379.30362 -379.30362 0.16566907 2.4092205 1.2906623 -3.2028756 -379.30362 0 595200 -379.30362 -379.30362 3.1617796 2.1064867 3.5184485 3.8604036 -379.30362 0 595300 -379.30362 -379.30362 -0.34459456 -0.32618823 -1.5217627 0.81416724 -379.30362 0 595400 -379.30362 -379.30362 -0.22757761 0.050176754 0.2592115 -0.99212109 -379.30362 0 595500 -379.30362 -379.30362 -0.010489723 -0.043159641 -0.013627999 0.025318471 -379.30362 0 595600 -379.30362 -379.30362 -0.0010753923 -0.0026679669 -0.0020893404 0.0015311304 -379.30362 0 595700 -379.30362 -379.30362 -0.0034075009 -0.0040732586 -0.0053052815 -0.00084396241 -379.30362 0 595800 -379.30362 -379.30362 5.2175165e-07 5.8147635e-06 -4.9641513e-06 7.146428e-07 -379.30362 0 595879 -379.30362 -379.30362 5.2152485e-09 4.8314255e-09 2.6332582e-08 -1.5518262e-08 -379.30362 0 Loop time of 0.850449 on 1 procs for 874 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.303563546 -379.303620294 -379.303620294 Force two-norm initial, final = 0.147265 2.7663e-11 Force max component initial, final = 0.121537 2.3048e-11 Final line search alpha, max atom move = 1 2.3048e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73921 | 0.73921 | 0.73921 | 0.0 | 86.92 Neigh | 0.012839 | 0.012839 | 0.012839 | 0.0 | 1.51 Comm | 0.023862 | 0.023862 | 0.023862 | 0.0 | 2.81 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.10 Other | | 0.07353 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 25 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 : 595879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595879 -379.33854 -379.33854 4.8479061 268.97869 -122.99655 -131.43843 -379.33854 0 595900 -379.33881 -379.33881 -31.085164 -56.219365 3.7425277 -40.778655 -379.33881 0 596000 -379.33886 -379.33886 0.35903515 0.68467329 0.19956619 0.19286597 -379.33886 0 596100 -379.33886 -379.33886 1.483266 -1.8331561 0.36412568 5.9188284 -379.33886 0 596200 -379.33886 -379.33886 0.66013966 0.71268973 0.63349646 0.6342328 -379.33886 0 596300 -379.33886 -379.33886 -0.041928362 -0.041642058 0.0086509147 -0.092793943 -379.33886 0 596400 -379.33886 -379.33886 0.059760391 0.034273282 0.1157934 0.029214489 -379.33886 0 596500 -379.33886 -379.33886 3.2484073e-05 -0.00047856505 0.00022376502 0.00035225225 -379.33886 0 596600 -379.33886 -379.33886 -4.9328726e-07 -2.6667703e-06 1.2357955e-06 -4.8886945e-08 -379.33886 0 596694 -379.33886 -379.33886 2.8615799e-08 6.3393229e-08 -1.8550102e-08 4.1004269e-08 -379.33886 0 Loop time of 0.820014 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.338541656 -379.338864528 -379.338864528 Force two-norm initial, final = 0.286885 1.03708e-10 Force max component initial, final = 0.235413 5.54682e-11 Final line search alpha, max atom move = 1 5.54682e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70205 | 0.70205 | 0.70205 | 0.0 | 85.61 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 2.91 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 2.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.11 Other | | 0.06965 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596694 -379.39521 -379.39521 -101.15648 245.17229 -164.08706 -384.55466 -379.39521 0 596700 -379.39596 -379.39596 -12.122171 49.772252 -173.25422 87.115454 -379.39596 0 596800 -379.3965 -379.3965 11.684185 -3.2049737 12.757989 25.499539 -379.3965 0 596900 -379.39655 -379.39655 9.0628341 5.393042 10.082208 11.713252 -379.39655 0 597000 -379.39656 -379.39656 5.7456532 7.1752368 2.0872153 7.9745075 -379.39656 0 597100 -379.39656 -379.39656 -0.89774873 0.16623085 -2.0988047 -0.76067236 -379.39656 0 597200 -379.39656 -379.39656 -0.10252831 -0.079470371 0.23425322 -0.46236777 -379.39656 0 597300 -379.39656 -379.39656 -0.4521574 -0.1107464 -0.41122728 -0.83449851 -379.39656 0 597400 -379.39656 -379.39656 -0.13360094 -0.13647521 -0.13200145 -0.13232615 -379.39656 0 597500 -379.39656 -379.39656 0.00029134994 0.0004658484 0.00030516669 0.00010303474 -379.39656 0 597551 -379.39656 -379.39656 -7.918626e-05 -9.5495304e-05 -6.9075715e-05 -7.298776e-05 -379.39656 0 Loop time of 0.908085 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.395213101 -379.396560026 -379.396560026 Force two-norm initial, final = 0.433526 1.28312e-07 Force max component initial, final = 0.336539 8.35358e-08 Final line search alpha, max atom move = 1 8.35358e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73249 | 0.73249 | 0.73249 | 0.0 | 80.66 Neigh | 0.073325 | 0.073325 | 0.073325 | 0.0 | 8.07 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 3.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.07337 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597551 -379.47664 -379.47664 -255.81985 41.534511 -163.03568 -645.95839 -379.47664 0 597600 -379.47974 -379.47974 2.8657795 114.87705 -92.246741 -14.032974 -379.47974 0 597700 -379.47993 -379.47993 0.71606362 -1.4473615 2.4776676 1.1178848 -379.47993 0 597800 -379.47993 -379.47993 2.0287876 5.3330768 0.72111262 0.032173316 -379.47993 0 597900 -379.47993 -379.47993 1.0864238 -0.0054402795 1.4661471 1.7985646 -379.47993 0 598000 -379.47993 -379.47993 -0.0080390243 0.032603607 -0.044833474 -0.011887206 -379.47993 0 598076 -379.47993 -379.47993 -0.0016474088 0.0015637157 0.00056952246 -0.0070754646 -379.47993 0 Loop time of 0.544922 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.476636054 -379.479928927 -379.479928927 Force two-norm initial, final = 0.601534 6.46652e-06 Force max component initial, final = 0.56516 6.19047e-06 Final line search alpha, max atom move = 1 6.19047e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44749 | 0.44749 | 0.44749 | 0.0 | 82.12 Neigh | 0.036418 | 0.036418 | 0.036418 | 0.0 | 6.68 Comm | 0.016383 | 0.016383 | 0.016383 | 0.0 | 3.01 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.044 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 598076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598076 -379.58726 -379.58726 -302.21625 5.3054011 -133.4749 -778.47926 -379.58726 0 598100 -379.59118 -379.59118 17.358567 68.389253 -22.614234 6.3006813 -379.59118 0 598200 -379.59167 -379.59167 -46.271661 -46.722649 -64.919489 -27.172847 -379.59167 0 598300 -379.5917 -379.5917 -1.6679445 -2.2730537 -4.7059435 1.9751637 -379.5917 0 598400 -379.5917 -379.5917 -0.17312786 -0.94081971 -2.5094687 2.9309048 -379.5917 0 598500 -379.5917 -379.5917 0.66894475 0.26877956 0.75724393 0.98081077 -379.5917 0 598600 -379.5917 -379.5917 0.27517706 0.4103504 0.084048935 0.33113185 -379.5917 0 598700 -379.5917 -379.5917 0.052096658 0.0022649508 0.062852392 0.091172632 -379.5917 0 598800 -379.5917 -379.5917 -0.0013609081 -0.0042870449 -0.0026515842 0.0028559049 -379.5917 0 598900 -379.5917 -379.5917 -9.4452141e-06 -1.0023054e-05 -1.0283807e-05 -8.028781e-06 -379.5917 0 599000 -379.5917 -379.5917 -7.0690683e-09 -7.4843709e-09 4.8718442e-11 -1.3771552e-08 -379.5917 0 599041 -379.5917 -379.5917 2.0411614e-09 3.0587834e-09 5.8248755e-09 -2.7601748e-09 -379.5917 0 Loop time of 1.07065 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.587260189 -379.591703539 -379.591703539 Force two-norm initial, final = 0.713581 8.13896e-12 Force max component initial, final = 0.680793 5.09172e-12 Final line search alpha, max atom move = 1 5.09172e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84873 | 0.84873 | 0.84873 | 0.0 | 79.27 Neigh | 0.10247 | 0.10247 | 0.10247 | 0.0 | 9.57 Comm | 0.033457 | 0.033457 | 0.033457 | 0.0 | 3.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.09 Other | | 0.08479 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 199 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 : 599041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599041 -379.72249 -379.72249 -225.30053 164.83866 -79.951823 -760.78843 -379.72249 0 599100 -379.72633 -379.72633 13.487794 -34.648628 80.672056 -5.5600475 -379.72633 0 599200 -379.7265 -379.7265 -5.4008981 -3.9138866 -3.4108548 -8.8779529 -379.7265 0 599300 -379.72651 -379.72651 -9.3984614 -15.627832 -11.234657 -1.332895 -379.72651 0 599400 -379.72653 -379.72653 -10.43028 -17.993561 -19.079197 5.7819191 -379.72653 0 599500 -379.72653 -379.72653 -1.4427399 1.7914574 -2.0398009 -4.0798763 -379.72653 0 599600 -379.72654 -379.72654 0.94829523 0.14100487 -0.41020855 3.1140894 -379.72654 0 599700 -379.72654 -379.72654 0.17892232 1.2234697 -1.0345332 0.34783038 -379.72654 0 599800 -379.72654 -379.72654 -0.0077382113 -0.0046506372 -0.011829569 -0.0067344279 -379.72654 0 599900 -379.72654 -379.72654 0.00013109026 0.00014463402 0.00012312236 0.00012551439 -379.72654 0 600000 -379.72654 -379.72654 -1.2776984e-06 -1.1836577e-06 -1.3647396e-06 -1.2846979e-06 -379.72654 0 600100 -379.72654 -379.72654 2.1933896e-07 2.4579159e-07 2.7936555e-07 1.3285973e-07 -379.72654 0 600200 -379.72654 -379.72654 1.1575733e-09 1.2335522e-09 1.8027542e-09 4.3641342e-10 -379.72654 0 600217 -379.72654 -379.72654 -5.873647e-10 -3.6723555e-09 -3.9603899e-09 5.8706513e-09 -379.72654 0 Loop time of 1.22815 on 1 procs for 1176 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722491896 -379.726535398 -379.726535398 Force two-norm initial, final = 0.709052 7.14311e-12 Force max component initial, final = 0.665002 5.13206e-12 Final line search alpha, max atom move = 1 5.13206e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 82.96 Neigh | 0.072006 | 0.072006 | 0.072006 | 0.0 | 5.86 Comm | 0.035994 | 0.035994 | 0.035994 | 0.0 | 2.93 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.09 Other | | 0.09994 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 600217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600217 -379.87027 -379.87027 -100.87766 367.33948 -10.490526 -659.48193 -379.87027 0 600300 -379.87322 -379.87322 6.3874175 9.0045053 10.867387 -0.70964003 -379.87322 0 600400 -379.87326 -379.87326 4.1225576 5.263458 5.0570232 2.0471916 -379.87326 0 600500 -379.87326 -379.87326 -0.90820334 -0.54812925 -3.1163945 0.93991376 -379.87326 0 600600 -379.87326 -379.87326 0.064310107 -0.039850494 0.15684514 0.075935679 -379.87326 0 600700 -379.87326 -379.87326 0.020364384 0.058614824 -0.01521783 0.01769616 -379.87326 0 600800 -379.87326 -379.87326 0.0015548785 -0.0067708925 0.008416272 0.0030192561 -379.87326 0 600900 -379.87326 -379.87326 0.00038847495 0.00081886276 3.2494246e-06 0.00034331268 -379.87326 0 601000 -379.87326 -379.87326 -7.3567426e-07 -9.8391603e-08 8.284259e-07 -2.9370571e-06 -379.87326 0 601100 -379.87326 -379.87326 -2.1076038e-08 1.6240374e-08 -5.242536e-08 -2.7043128e-08 -379.87326 0 601141 -379.87326 -379.87326 1.7257232e-09 -9.5029038e-10 -1.5764055e-09 7.7038653e-09 -379.87326 0 Loop time of 1.06566 on 1 procs for 924 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 = -379.870266278 -379.873264883 -379.873264883 Force two-norm initial, final = 0.682289 7.05559e-12 Force max component initial, final = 0.576252 6.73297e-12 Final line search alpha, max atom move = 1 6.73297e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84899 | 0.84899 | 0.84899 | 0.0 | 79.67 Neigh | 0.045082 | 0.045082 | 0.045082 | 0.0 | 4.23 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 2.62 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.016122 | 0.016122 | 0.016122 | 0.0 | 1.51 Other | | 0.1273 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 89 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 : 601141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601141 -380.01759 -380.01759 4.7940421 497.31635 57.834117 -540.76834 -380.01759 0 601200 -380.01955 -380.01955 6.2719692 13.678636 -9.1346255 14.271897 -380.01955 0 601300 -380.01958 -380.01958 -0.14206427 0.53058237 2.3651018 -3.321877 -380.01958 0 601400 -380.01958 -380.01958 0.043593209 0.99190712 -0.092602674 -0.76852482 -380.01958 0 601500 -380.01958 -380.01958 0.076214853 -0.0019298539 0.24590187 -0.015327454 -380.01958 0 601600 -380.01958 -380.01958 -0.0027055074 -0.0037147576 -0.002440925 -0.0019608396 -380.01958 0 601638 -380.01958 -380.01958 -0.0090211771 -0.0073044691 -0.0088751694 -0.010883893 -380.01958 0 Loop time of 0.517802 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.017588287 -380.019583305 -380.019583305 Force two-norm initial, final = 0.660912 1.42174e-05 Force max component initial, final = 0.472438 9.51119e-06 Final line search alpha, max atom move = 1 9.51119e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43223 | 0.43223 | 0.43223 | 0.0 | 83.47 Neigh | 0.027118 | 0.027118 | 0.027118 | 0.0 | 5.24 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 2.91 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.09 Other | | 0.04282 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601638 -380.15478 -380.15478 29.312709 456.3496 96.390257 -464.80173 -380.15478 0 601700 -380.15605 -380.15605 26.809433 3.1092378 23.756 53.563063 -380.15605 0 601800 -380.15607 -380.15607 0.67843343 0.51635811 1.5397133 -0.020771144 -380.15607 0 601900 -380.15607 -380.15607 -0.27708665 -0.36529643 -1.2546107 0.78864718 -380.15607 0 602000 -380.15607 -380.15607 -0.015284505 0.041492258 -0.098034548 0.010688776 -380.15607 0 602100 -380.15607 -380.15607 0.00056007398 0.00098074094 0.0003153794 0.0003841016 -380.15607 0 602200 -380.15607 -380.15607 3.8114033e-07 -1.9377882e-06 -1.1937763e-06 4.2749855e-06 -380.15607 0 602300 -380.15607 -380.15607 -1.890621e-08 -2.2149823e-09 4.237207e-08 -9.6875717e-08 -380.15607 0 602312 -380.15607 -380.15607 1.5020322e-08 1.4390083e-08 1.5742127e-08 1.4928757e-08 -380.15607 0 Loop time of 0.730261 on 1 procs for 674 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 = -380.154779595 -380.156070825 -380.156070825 Force two-norm initial, final = 0.587861 2.29717e-11 Force max component initial, final = 0.406051 1.37529e-11 Final line search alpha, max atom move = 1 1.37529e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63412 | 0.63412 | 0.63412 | 0.0 | 86.84 Neigh | 0.019518 | 0.019518 | 0.019518 | 0.0 | 2.67 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 2.59 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.05696 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602312 -380.27681 -380.27681 -9.406125 306.10863 125.15487 -459.48188 -380.27681 0 602400 -380.27774 -380.27774 -5.1659848 -5.3186238 0.58138345 -10.760714 -380.27774 0 602500 -380.27775 -380.27775 -0.19880537 0.39508496 -0.36511037 -0.6263907 -380.27775 0 602600 -380.27775 -380.27775 0.27904452 0.20676499 0.14006948 0.49029908 -380.27775 0 602700 -380.27775 -380.27775 -0.038968748 0.23570697 -0.30906669 -0.043546528 -380.27775 0 602800 -380.27775 -380.27775 1.1461285e-07 -0.00062738031 0.00050275126 0.00012497289 -380.27775 0 602900 -380.27775 -380.27775 7.7939546e-08 8.9150344e-08 6.107052e-08 8.3597775e-08 -380.27775 0 603000 -380.27775 -380.27775 2.5631913e-08 1.8499536e-08 3.6686776e-09 5.4727524e-08 -380.27775 0 603036 -380.27775 -380.27775 7.104832e-10 -5.1743843e-11 1.8261922e-09 3.5700125e-10 -380.27775 0 Loop time of 0.745636 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.276812937 -380.27774897 -380.27774897 Force two-norm initial, final = 0.50382 4.45482e-12 Force max component initial, final = 0.4014 1.59527e-12 Final line search alpha, max atom move = 1 1.59527e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6296 | 0.6296 | 0.6296 | 0.0 | 84.44 Neigh | 0.031964 | 0.031964 | 0.031964 | 0.0 | 4.29 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 2.88 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.09 Other | | 0.06178 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 603036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603036 -380.38097 -380.38097 -44.650848 166.99156 178.59252 -479.53662 -380.38097 0 603100 -380.38173 -380.38173 -42.657935 -54.332477 -32.762744 -40.878583 -380.38173 0 603200 -380.38179 -380.38179 -22.103904 -23.231305 -24.967098 -18.113309 -380.38179 0 603300 -380.38179 -380.38179 1.9312435 1.5932686 2.0316068 2.1688552 -380.38179 0 603400 -380.38179 -380.38179 0.0011223449 0.0060324551 0.020591152 -0.023256573 -380.38179 0 603500 -380.38179 -380.38179 -2.7815047e-05 -2.0105871e-05 -4.0185394e-05 -2.3153874e-05 -380.38179 0 603600 -380.38179 -380.38179 1.8049244e-06 1.8340651e-06 2.1619728e-06 1.4187354e-06 -380.38179 0 603697 -380.38179 -380.38179 4.2426297e-08 6.094237e-08 3.2814994e-08 3.3521527e-08 -380.38179 0 Loop time of 0.96603 on 1 procs for 661 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 = -380.380966118 -380.381790604 -380.381790604 Force two-norm initial, final = 0.477168 6.76861e-11 Force max component initial, final = 0.418907 5.32268e-11 Final line search alpha, max atom move = 1 5.32268e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7666 | 0.7666 | 0.7666 | 0.0 | 79.36 Neigh | 0.097779 | 0.097779 | 0.097779 | 0.0 | 10.12 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 2.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.07618 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 603697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603697 -380.46508 -380.46508 -60.95937 29.915905 242.68074 -455.47475 -380.46508 0 603700 -380.46517 -380.46517 10.426403 93.636153 -171.58384 109.2269 -380.46517 0 603800 -380.4658 -380.4658 -9.3379431 -12.2468 0.67846628 -16.445495 -380.4658 0 603900 -380.46581 -380.46581 -0.10842413 0.15450584 -0.60305819 0.12327997 -380.46581 0 604000 -380.46581 -380.46581 -0.0077251878 -0.0067145297 0.038783171 -0.055244205 -380.46581 0 604100 -380.46581 -380.46581 0.00016456295 0.00016554904 0.00018093423 0.00014720557 -380.46581 0 604172 -380.46581 -380.46581 2.9385911e-07 3.0753113e-07 3.2482963e-07 2.4921659e-07 -380.46581 0 Loop time of 0.520716 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465080852 -380.465806663 -380.465806663 Force two-norm initial, final = 0.457258 4.47634e-10 Force max component initial, final = 0.397865 2.83678e-10 Final line search alpha, max atom move = 1 2.83678e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4337 | 0.4337 | 0.4337 | 0.0 | 83.29 Neigh | 0.027007 | 0.027007 | 0.027007 | 0.0 | 5.19 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 2.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04419 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 604172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604172 -380.52689 -380.52689 -59.970142 -101.06816 301.35045 -380.19271 -380.52689 0 604200 -380.52736 -380.52736 -16.386415 -17.290083 -1.8310502 -30.038112 -380.52736 0 604300 -380.52743 -380.52743 -5.4321759 -5.893605 -4.5517329 -5.8511899 -380.52743 0 604400 -380.52743 -380.52743 2.2222662 2.7920659 2.8692206 1.0055122 -380.52743 0 604500 -380.52743 -380.52743 -0.81880792 -1.8343565 -1.2900932 0.66802599 -380.52743 0 604600 -380.52743 -380.52743 -0.0037782271 0.0075357781 0.0017235992 -0.020594059 -380.52743 0 604700 -380.52743 -380.52743 -0.00048190599 -9.9161583e-05 -0.00074246867 -0.00060408772 -380.52743 0 604800 -380.52743 -380.52743 -0.0016936166 -0.0025713445 -0.00067094848 -0.0018385569 -380.52743 0 604805 -380.52743 -380.52743 0.00018592315 0.00033200103 0.0002554274 -2.9658977e-05 -380.52743 0 Loop time of 0.808353 on 1 procs for 633 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 = -380.526886975 -380.527432812 -380.527432812 Force two-norm initial, final = 0.437141 6.99292e-07 Force max component initial, final = 0.332082 2.89987e-07 Final line search alpha, max atom move = 1 2.89987e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68327 | 0.68327 | 0.68327 | 0.0 | 84.53 Neigh | 0.038021 | 0.038021 | 0.038021 | 0.0 | 4.70 Comm | 0.028131 | 0.028131 | 0.028131 | 0.0 | 3.48 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.05811 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 604805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604805 -380.56465 -380.56465 -58.053561 -235.33347 331.22497 -270.05218 -380.56465 0 604900 -380.56498 -380.56498 4.6146205 17.168401 -22.81248 19.48794 -380.56498 0 605000 -380.56499 -380.56499 -0.19532678 -1.1032952 -2.2196149 2.7369297 -380.56499 0 605100 -380.56499 -380.56499 0.35263782 0.1716133 -0.75622678 1.6425269 -380.56499 0 605200 -380.56499 -380.56499 -0.12596591 -0.10678148 -0.13069525 -0.14042099 -380.56499 0 605300 -380.56499 -380.56499 9.6498603e-07 -2.4259386e-06 -2.4588747e-07 5.5667842e-06 -380.56499 0 605400 -380.56499 -380.56499 -4.0290821e-09 1.6476437e-08 3.2904204e-07 -3.5760573e-07 -380.56499 0 605475 -380.56499 -380.56499 6.4883238e-08 8.8787707e-08 4.1645194e-09 1.0169749e-07 -380.56499 0 Loop time of 0.925172 on 1 procs for 670 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 = -380.564650774 -380.564989387 -380.564989387 Force two-norm initial, final = 0.428783 1.29034e-10 Force max component initial, final = 0.289293 8.88323e-11 Final line search alpha, max atom move = 1 8.88323e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74923 | 0.74923 | 0.74923 | 0.0 | 80.98 Neigh | 0.073187 | 0.073187 | 0.073187 | 0.0 | 7.91 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.33 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.08 Other | | 0.08029 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 70 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 : 605475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605475 -380.5779 -380.5779 -76.721771 -374.48003 301.86139 -157.54667 -380.5779 0 605500 -380.5781 -380.5781 4.0495157 16.283495 6.767779 -10.902727 -380.5781 0 605600 -380.57811 -380.57811 1.2227795 0.91124167 0.41530891 2.3417879 -380.57811 0 605700 -380.57811 -380.57811 1.2781258 1.7254411 1.58948 0.51945622 -380.57811 0 605800 -380.57811 -380.57811 -0.020750036 -0.00041174158 0.0043474124 -0.06618578 -380.57811 0 605900 -380.57811 -380.57811 -3.6739701e-06 -1.7158834e-05 1.4888455e-05 -8.7515312e-06 -380.57811 0 606000 -380.57811 -380.57811 3.4952026e-07 2.038849e-06 -1.1134568e-06 1.2316854e-07 -380.57811 0 606055 -380.57811 -380.57811 -6.2949797e-08 -8.6134702e-08 -5.823977e-08 -4.447492e-08 -380.57811 0 Loop time of 0.690498 on 1 procs for 580 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 = -380.577901751 -380.578108477 -380.578108477 Force two-norm initial, final = 0.443626 9.89195e-11 Force max component initial, final = 0.327055 7.52409e-11 Final line search alpha, max atom move = 1 7.52409e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56841 | 0.56841 | 0.56841 | 0.0 | 82.32 Neigh | 0.03937 | 0.03937 | 0.03937 | 0.0 | 5.70 Comm | 0.02792 | 0.02792 | 0.02792 | 0.0 | 4.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.0541 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606055 -380.56763 -380.56763 -95.314603 -468.99412 238.15924 -55.108931 -380.56763 0 606100 -380.56777 -380.56777 -1.7461248 1.256221 -4.3224031 -2.1721923 -380.56777 0 606200 -380.56777 -380.56777 -0.79231299 -0.39981558 -1.4041935 -0.57292986 -380.56777 0 606300 -380.56777 -380.56777 -0.81133721 0.31221637 -1.8772778 -0.86895019 -380.56777 0 606400 -380.56778 -380.56778 -0.66183308 0.032784935 -1.539468 -0.47881617 -380.56778 0 606500 -380.56778 -380.56778 -0.0058730892 -0.13730375 0.014918922 0.10476556 -380.56778 0 606600 -380.56778 -380.56778 0.00020052882 -0.0041556955 0.014025566 -0.0092682844 -380.56778 0 606700 -380.56778 -380.56778 0.052433121 0.062618797 0.072531524 0.022149041 -380.56778 0 606800 -380.56778 -380.56778 -0.00033102796 -0.00048922233 -0.00018256136 -0.0003213002 -380.56778 0 606900 -380.56778 -380.56778 -9.1708689e-07 -2.9281113e-06 -3.2109364e-06 3.3877871e-06 -380.56778 0 607000 -380.56778 -380.56778 -2.1205107e-09 -1.7201391e-09 -1.301803e-09 -3.3395899e-09 -380.56778 0 607092 -380.56778 -380.56778 -6.2962802e-09 -6.3400049e-09 -4.9300913e-09 -7.6187443e-09 -380.56778 0 Loop time of 1.23426 on 1 procs for 1037 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 = -380.567628885 -380.567775601 -380.567775601 Force two-norm initial, final = 0.46292 9.79273e-12 Force max component initial, final = 0.409574 6.65302e-12 Final line search alpha, max atom move = 1 6.65302e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 87.52 Neigh | 0.0054932 | 0.0054932 | 0.0054932 | 0.0 | 0.45 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 2.53 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.09 Other | | 0.1159 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607092 -380.53511 -380.53511 -55.493092 -448.73393 210.4345 71.820159 -380.53511 0 607100 -380.53521 -380.53521 3.4465405 7.7502003 2.0312088 0.55821238 -380.53521 0 607200 -380.53522 -380.53522 0.46038683 2.7429489 -1.1621312 -0.19965725 -380.53522 0 607300 -380.53522 -380.53522 -0.75599613 0.34936443 -1.4254907 -1.1918621 -380.53522 0 607400 -380.53522 -380.53522 0.65587547 0.22230559 1.03766 0.70766086 -380.53522 0 607500 -380.53522 -380.53522 0.15419022 -0.30800354 0.10784357 0.66273065 -380.53522 0 607600 -380.53522 -380.53522 -2.0506548e-05 -0.0010267935 -0.00053007774 0.0014953515 -380.53522 0 607700 -380.53522 -380.53522 9.3452418e-06 -1.8143706e-05 -0.00020880157 0.00025498101 -380.53522 0 607800 -380.53522 -380.53522 -6.1407788e-07 -2.520169e-05 -2.343762e-05 4.6797076e-05 -380.53522 0 607900 -380.53522 -380.53522 2.540828e-08 4.1720288e-08 1.0668282e-08 2.3836269e-08 -380.53522 0 607950 -380.53522 -380.53522 4.3535554e-08 6.2027025e-08 3.6677384e-08 3.1902254e-08 -380.53522 0 Loop time of 0.917474 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.535113018 -380.535220752 -380.535220752 Force two-norm initial, final = 0.437774 6.89815e-11 Force max component initial, final = 0.391854 5.41792e-11 Final line search alpha, max atom move = 1 5.41792e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80587 | 0.80587 | 0.80587 | 0.0 | 87.84 Neigh | 0.0043921 | 0.0043921 | 0.0043921 | 0.0 | 0.48 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 2.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.09 Other | | 0.08115 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 607950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607950 -380.48221 -380.48221 33.431682 -347.52296 207.29203 240.52598 -380.48221 0 608000 -380.48238 -380.48238 -5.3894585 -0.033165067 0.67261724 -16.807828 -380.48238 0 608100 -380.48239 -380.48239 -0.53886886 -1.4786604 -1.2874421 1.1494959 -380.48239 0 608200 -380.48239 -380.48239 -0.1823872 -0.12262277 -0.70620112 0.2816623 -380.48239 0 608300 -380.48239 -380.48239 0.96106097 1.0665285 0.73722494 1.0794295 -380.48239 0 608400 -380.48239 -380.48239 0.006562693 0.013396008 0.018357533 -0.012065462 -380.48239 0 608500 -380.48239 -380.48239 0.00089187505 0.0059060086 -0.00057452321 -0.0026558603 -380.48239 0 608600 -380.48239 -380.48239 4.196008e-06 7.3639321e-06 9.0110236e-06 -3.7869318e-06 -380.48239 0 608700 -380.48239 -380.48239 -8.2127808e-06 -9.9281635e-06 -5.9691907e-06 -8.7409881e-06 -380.48239 0 608800 -380.48239 -380.48239 4.05437e-09 1.1357606e-10 6.3658875e-09 5.6836464e-09 -380.48239 0 608848 -380.48239 -380.48239 8.7379255e-09 7.1826506e-09 1.4056355e-08 4.9747713e-09 -380.48239 0 Loop time of 1.0195 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.48220684 -380.482386595 -380.482386595 Force two-norm initial, final = 0.412073 1.54565e-11 Force max component initial, final = 0.30346 1.22723e-11 Final line search alpha, max atom move = 1 1.22723e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88929 | 0.88929 | 0.88929 | 0.0 | 87.23 Neigh | 0.01023 | 0.01023 | 0.01023 | 0.0 | 1.00 Comm | 0.027769 | 0.027769 | 0.027769 | 0.0 | 2.72 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.10 Other | | 0.09104 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 20 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 : 608848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608848 -380.41353 -380.41353 126.40755 -259.96537 201.1437 438.04431 -380.41353 0 608900 -380.41408 -380.41408 -29.121057 10.662446 -54.420101 -43.605517 -380.41408 0 609000 -380.4141 -380.4141 -0.052406704 0.78411123 -0.48292003 -0.45841131 -380.4141 0 609100 -380.4141 -380.4141 1.5374552 1.3196956 1.8491814 1.4434886 -380.4141 0 609200 -380.4141 -380.4141 0.0047948006 -0.042857982 0.095034349 -0.037791965 -380.4141 0 609300 -380.4141 -380.4141 -0.0024321116 -0.0030031778 -0.0022213622 -0.0020717948 -380.4141 0 609400 -380.4141 -380.4141 -1.1044994e-06 -6.5761516e-06 -9.1825238e-06 1.2445177e-05 -380.4141 0 609451 -380.4141 -380.4141 1.0940152e-07 6.8045358e-08 7.9439319e-08 1.8071988e-07 -380.4141 0 Loop time of 0.687978 on 1 procs for 603 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 = -380.413534048 -380.414100242 -380.414100242 Force two-norm initial, final = 0.483528 1.83137e-10 Force max component initial, final = 0.38251 1.5779e-10 Final line search alpha, max atom move = 1 1.5779e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58825 | 0.58825 | 0.58825 | 0.0 | 85.50 Neigh | 0.017778 | 0.017778 | 0.017778 | 0.0 | 2.58 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 2.84 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.0616 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609451 -380.33708 -380.33708 176.97552 -233.7531 181.10391 583.57575 -380.33708 0 609500 -380.33819 -380.33819 -18.542878 -12.496563 -1.9330391 -41.19903 -380.33819 0 609600 -380.33823 -380.33823 2.8601426 1.0301283 0.36891966 7.1813797 -380.33823 0 609700 -380.33823 -380.33823 0.72354091 2.2935922 -1.7147546 1.5917851 -380.33823 0 609800 -380.33823 -380.33823 -0.47727007 -1.65932 -0.078697495 0.30620731 -380.33823 0 609900 -380.33823 -380.33823 0.0058282367 0.048140173 0.010073742 -0.040729204 -380.33823 0 610000 -380.33823 -380.33823 6.8946988e-05 5.3784038e-05 5.2836856e-05 0.00010022007 -380.33823 0 610100 -380.33823 -380.33823 1.2978991e-07 2.9726576e-06 -3.0497484e-06 4.6646051e-07 -380.33823 0 610200 -380.33823 -380.33823 -3.6523472e-08 -8.1461039e-08 -4.2038198e-09 -2.3905559e-08 -380.33823 0 610256 -380.33823 -380.33823 -3.2099589e-08 -4.6730865e-08 -3.1607439e-08 -1.7960463e-08 -380.33823 0 Loop time of 0.886454 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.337084361 -380.33823225 -380.33823225 Force two-norm initial, final = 0.581712 5.2186e-11 Force max component initial, final = 0.509632 4.08226e-11 Final line search alpha, max atom move = 1 4.08226e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.759 | 0.759 | 0.759 | 0.0 | 85.62 Neigh | 0.022161 | 0.022161 | 0.022161 | 0.0 | 2.50 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 2.85 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.10 Other | | 0.07896 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 610256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610256 -380.26272 -380.26272 193.55915 -197.90751 166.74689 611.83808 -380.26272 0 610300 -380.264 -380.264 -54.529135 -69.56545 -44.239556 -49.782399 -380.264 0 610400 -380.2641 -380.2641 9.1830794 8.7418195 8.9998862 9.8075324 -380.2641 0 610500 -380.2641 -380.2641 -1.0543926 -2.519103 -1.5862413 0.94216634 -380.2641 0 610600 -380.2641 -380.2641 0.93842229 1.883945 2.149849 -1.2185271 -380.2641 0 610700 -380.2641 -380.2641 -0.047027024 -0.098105867 -0.038391369 -0.0045838346 -380.2641 0 610800 -380.2641 -380.2641 -0.03578669 -0.016117769 -0.049504458 -0.041737844 -380.2641 0 610856 -380.2641 -380.2641 -0.013010042 -0.019668336 -0.0076135287 -0.011748261 -380.2641 0 Loop time of 0.705903 on 1 procs for 600 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 = -380.262718647 -380.264103509 -380.264103509 Force two-norm initial, final = 0.592957 2.16067e-05 Force max component initial, final = 0.534376 1.71833e-05 Final line search alpha, max atom move = 1 1.71833e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55682 | 0.55682 | 0.55682 | 0.0 | 78.88 Neigh | 0.069042 | 0.069042 | 0.069042 | 0.0 | 9.78 Comm | 0.022178 | 0.022178 | 0.022178 | 0.0 | 3.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.05709 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610856 -380.19807 -380.19807 110.71882 -296.77473 135.85343 493.07775 -380.19807 0 610900 -380.19899 -380.19899 -38.099067 -36.244756 -14.901407 -63.151039 -380.19899 0 611000 -380.19903 -380.19903 -1.7254996 -4.934651 3.807125 -4.0489728 -380.19903 0 611100 -380.19904 -380.19904 -0.32748365 -0.42330321 -0.21693551 -0.34221223 -380.19904 0 611200 -380.19904 -380.19904 -0.14420535 -0.28980913 -0.084614102 -0.058192822 -380.19904 0 611300 -380.19904 -380.19904 0.0073198841 0.0067058739 0.0068916132 0.0083621653 -380.19904 0 611400 -380.19904 -380.19904 2.9931209e-05 0.00020010758 -0.00012881574 1.8501788e-05 -380.19904 0 611500 -380.19904 -380.19904 1.1108139e-06 2.9762691e-07 1.3080107e-06 1.7268041e-06 -380.19904 0 611525 -380.19904 -380.19904 2.5094835e-09 -4.1898721e-07 -2.75984e-07 7.0249966e-07 -380.19904 0 Loop time of 0.730874 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.198073798 -380.199035255 -380.199035255 Force two-norm initial, final = 0.526254 7.70479e-10 Force max component initial, final = 0.430712 6.13553e-10 Final line search alpha, max atom move = 1 6.13553e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62183 | 0.62183 | 0.62183 | 0.0 | 85.08 Neigh | 0.025426 | 0.025426 | 0.025426 | 0.0 | 3.48 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 2.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06216 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611525 -380.14662 -380.14662 4.5623764 -371.99539 84.804613 300.8779 -380.14662 0 611600 -380.14702 -380.14702 -9.3658986 -9.1736038 -10.602673 -8.3214188 -380.14702 0 611700 -380.14703 -380.14703 -5.3990623 -0.044394383 -7.3190466 -8.833746 -380.14703 0 611800 -380.14703 -380.14703 2.0283786 3.9482487 -0.36397733 2.5008644 -380.14703 0 611900 -380.14703 -380.14703 -0.25165223 0.55346955 0.46747908 -1.7759053 -380.14703 0 611975 -380.14703 -380.14703 0.00027876036 0.0047329163 0.0034914395 -0.0073880748 -380.14703 0 Loop time of 0.534325 on 1 procs for 450 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 = -380.146622331 -380.14702884 -380.14702884 Force two-norm initial, final = 0.429149 8.43292e-06 Force max component initial, final = 0.324972 6.45316e-06 Final line search alpha, max atom move = 1 6.45316e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45016 | 0.45016 | 0.45016 | 0.0 | 84.25 Neigh | 0.020646 | 0.020646 | 0.020646 | 0.0 | 3.86 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 2.86 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.10 Other | | 0.04763 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 611975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611975 -380.11293 -380.11293 -36.170661 -260.84898 28.802462 123.53454 -380.11293 0 612000 -380.11302 -380.11302 -0.80442322 1.6500265 -0.41958114 -3.643715 -380.11302 0 612100 -380.11303 -380.11303 -4.136426 -4.9466058 -6.5346326 -0.92803961 -380.11303 0 612200 -380.11303 -380.11303 -0.075124979 -0.07925006 -0.063657537 -0.082467339 -380.11303 0 612300 -380.11303 -380.11303 -0.005243233 -0.012448119 -0.037041949 0.03376037 -380.11303 0 612400 -380.11303 -380.11303 2.358792e-05 1.3458029e-05 3.3114474e-05 2.4191255e-05 -380.11303 0 612500 -380.11303 -380.11303 6.4893783e-08 -5.0227914e-07 8.0065029e-07 -1.036898e-07 -380.11303 0 612589 -380.11303 -380.11303 6.9378733e-09 7.9512927e-09 1.3077838e-08 -2.1551056e-10 -380.11303 0 Loop time of 0.665892 on 1 procs for 614 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 = -380.112934529 -380.113030491 -380.113030491 Force two-norm initial, final = 0.255112 1.39392e-11 Force max component initial, final = 0.227878 1.14241e-11 Final line search alpha, max atom move = 1 1.14241e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58191 | 0.58191 | 0.58191 | 0.0 | 87.39 Neigh | 0.0045557 | 0.0045557 | 0.0045557 | 0.0 | 0.68 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 2.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.06005 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 612589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612589 -380.10143 -380.10143 -40.464034 -66.512178 -24.336214 -30.543711 -380.10143 0 612600 -380.10144 -380.10144 3.4877885 6.2987904 3.0800157 1.0845595 -380.10144 0 612700 -380.10145 -380.10145 0.71392359 -1.4721438 0.31393126 3.2999833 -380.10145 0 612800 -380.10145 -380.10145 0.76881052 -0.15935883 0.11185234 2.353938 -380.10145 0 612900 -380.10145 -380.10145 0.91338723 1.0181009 0.9047157 0.8173451 -380.10145 0 613000 -380.10145 -380.10145 -0.00020574517 -0.00085867815 0.0010264945 -0.00078505186 -380.10145 0 613067 -380.10145 -380.10145 0.00038783963 0.00030477539 0.00022912234 0.00062962117 -380.10145 0 Loop time of 0.527054 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.101433829 -380.101448581 -380.101448581 Force two-norm initial, final = 0.0683034 6.60172e-07 Force max component initial, final = 0.0581038 5.50011e-07 Final line search alpha, max atom move = 1 5.50011e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45421 | 0.45421 | 0.45421 | 0.0 | 86.18 Neigh | 0.0090353 | 0.0090353 | 0.0090353 | 0.0 | 1.71 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 2.82 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.10 Other | | 0.04834 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613067 -380.11345 -380.11345 -39.22999 129.41782 -75.1711 -171.93669 -380.11345 0 613100 -380.11359 -380.11359 6.2070394 -0.35518383 5.2438183 13.732484 -380.11359 0 613200 -380.1136 -380.1136 -2.5227997 -1.6944854 -2.9775421 -2.8963715 -380.1136 0 613300 -380.1136 -380.1136 0.20245599 0.32262376 0.19823065 0.086513558 -380.1136 0 613400 -380.1136 -380.1136 -0.017325687 0.042136587 -0.026016162 -0.068097485 -380.1136 0 613500 -380.1136 -380.1136 -0.00013216422 -0.00013387081 -0.00013968555 -0.0001229363 -380.1136 0 613600 -380.1136 -380.1136 8.3091217e-07 8.3597116e-07 7.3451975e-07 9.2224559e-07 -380.1136 0 613700 -380.1136 -380.1136 1.0300026e-08 6.4620023e-09 1.7129043e-08 7.3090319e-09 -380.1136 0 613760 -380.1136 -380.1136 6.7023989e-09 8.2990433e-09 7.5845153e-09 4.223638e-09 -380.1136 0 Loop time of 0.72333 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.113452849 -380.11359908 -380.11359908 Force two-norm initial, final = 0.202595 1.05244e-11 Force max component initial, final = 0.150196 7.2488e-12 Final line search alpha, max atom move = 1 7.2488e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62026 | 0.62026 | 0.62026 | 0.0 | 85.75 Neigh | 0.018932 | 0.018932 | 0.018932 | 0.0 | 2.62 Comm | 0.020492 | 0.020492 | 0.020492 | 0.0 | 2.83 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.09 Other | | 0.06281 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613760 -380.14711 -380.14711 -65.834654 239.72234 -123.669 -313.55731 -380.14711 0 613800 -380.14759 -380.14759 2.4442546 2.066599 0.7950366 4.4711281 -380.14759 0 613900 -380.14761 -380.14761 -0.56068902 2.00636 -1.2855831 -2.402844 -380.14761 0 614000 -380.14761 -380.14761 0.048748209 0.029829361 0.1370043 -0.020589039 -380.14761 0 614100 -380.14761 -380.14761 0.058953095 0.040672293 0.14923133 -0.013044343 -380.14761 0 614200 -380.14761 -380.14761 4.8105281e-05 0.00033264869 0.00016574477 -0.00035407761 -380.14761 0 614300 -380.14761 -380.14761 -8.6110398e-07 -7.6117069e-07 -9.0015598e-07 -9.2198528e-07 -380.14761 0 614400 -380.14761 -380.14761 2.9384832e-09 -1.5000126e-08 -1.8186624e-08 4.20022e-08 -380.14761 0 614436 -380.14761 -380.14761 1.3532714e-09 1.1099005e-09 2.6599219e-09 2.8999192e-10 -380.14761 0 Loop time of 0.740195 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.147114024 -380.147605661 -380.147605661 Force two-norm initial, final = 0.367695 3.36368e-12 Force max component initial, final = 0.273898 2.32341e-12 Final line search alpha, max atom move = 1 2.32341e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62483 | 0.62483 | 0.62483 | 0.0 | 84.41 Neigh | 0.028498 | 0.028498 | 0.028498 | 0.0 | 3.85 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.06447 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614436 -380.19967 -380.19967 -149.99338 177.22164 -165.69651 -461.50526 -380.19967 0 614500 -380.20069 -380.20069 -55.227254 -53.244527 -58.292783 -54.144451 -380.20069 0 614600 -380.20073 -380.20073 -0.2920576 -0.27782044 -0.46974855 -0.12860382 -380.20073 0 614700 -380.20073 -380.20073 0.15156791 0.27799989 0.083466476 0.093237366 -380.20073 0 614800 -380.20073 -380.20073 0.0039371306 0.04636208 -0.015146315 -0.019404373 -380.20073 0 614900 -380.20073 -380.20073 2.7420241e-07 -3.0807493e-06 3.9808954e-06 -7.7538915e-08 -380.20073 0 615000 -380.20073 -380.20073 1.534391e-09 6.0933606e-09 2.9403493e-09 -4.430537e-09 -380.20073 0 615016 -380.20073 -380.20073 1.2943505e-08 3.6307784e-08 1.5203788e-08 -1.2681057e-08 -380.20073 0 Loop time of 0.649403 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.199665778 -380.200726026 -380.200726026 Force two-norm initial, final = 0.466648 3.64558e-11 Force max component initial, final = 0.403101 3.17042e-11 Final line search alpha, max atom move = 1 3.17042e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53024 | 0.53024 | 0.53024 | 0.0 | 81.65 Neigh | 0.044061 | 0.044061 | 0.044061 | 0.0 | 6.78 Comm | 0.019719 | 0.019719 | 0.019719 | 0.0 | 3.04 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05468 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 615016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615016 -380.26759 -380.26759 -179.90141 174.16528 -192.58838 -521.28114 -380.26759 0 615100 -380.26885 -380.26885 -35.775163 -54.083294 -40.669656 -12.572539 -380.26885 0 615200 -380.26888 -380.26888 0.18108814 0.079609144 0.24185418 0.22180109 -380.26888 0 615300 -380.26888 -380.26888 0.0003263146 -0.069117092 0.020177825 0.04991821 -380.26888 0 615400 -380.26888 -380.26888 -0.0032852019 -0.011377235 0.019280341 -0.017758712 -380.26888 0 615401 -380.26888 -380.26888 0.030078624 -0.095041149 0.030654454 0.15462257 -380.26888 0 Loop time of 0.514112 on 1 procs for 385 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 = -380.267585333 -380.268882625 -380.268882625 Force two-norm initial, final = 0.521201 0.000162995 Force max component initial, final = 0.455241 0.000135047 Final line search alpha, max atom move = 1 0.000135047 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35954 | 0.35954 | 0.35954 | 0.0 | 69.93 Neigh | 0.097214 | 0.097214 | 0.097214 | 0.0 | 18.91 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 3.53 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.03869 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 173 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 : 615401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615401 -380.34183 -380.34183 -122.19332 282.07474 -214.83318 -433.82151 -380.34183 0 615500 -380.34267 -380.34267 -48.34153 -63.273146 -67.86861 -13.882835 -380.34267 0 615600 -380.34269 -380.34269 -1.8623143 -0.67647345 -1.4059057 -3.5045637 -380.34269 0 615700 -380.34269 -380.34269 -0.097184438 0.35334202 -0.40209267 -0.24280267 -380.34269 0 615800 -380.34269 -380.34269 0.025443558 0.036317029 -0.0029605466 0.042974192 -380.34269 0 615900 -380.34269 -380.34269 -0.00068018795 -0.00058419285 -0.00093679022 -0.00051958078 -380.34269 0 616000 -380.34269 -380.34269 1.4215283e-07 8.0510913e-07 9.0016697e-08 -4.6866733e-07 -380.34269 0 616100 -380.34269 -380.34269 -1.3941371e-10 2.2887414e-09 5.2543147e-09 -7.9612973e-09 -380.34269 0 616200 -380.34269 -380.34269 1.185149e-08 -1.2445105e-08 3.7920816e-08 1.007876e-08 -380.34269 0 616218 -380.34269 -380.34269 1.5597555e-09 4.5407476e-09 -3.313174e-11 1.7165052e-10 -380.34269 0 Loop time of 0.931157 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.34183487 -380.342690096 -380.342690096 Force two-norm initial, final = 0.497846 5.3708e-12 Force max component initial, final = 0.378795 3.9634e-12 Final line search alpha, max atom move = 1 3.9634e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78229 | 0.78229 | 0.78229 | 0.0 | 84.01 Neigh | 0.037107 | 0.037107 | 0.037107 | 0.0 | 3.99 Comm | 0.027429 | 0.027429 | 0.027429 | 0.0 | 2.95 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.10 Other | | 0.08323 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 73 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 : 616218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616218 -380.41071 -380.41071 -39.437388 367.53173 -241.60481 -244.23909 -380.41071 0 616300 -380.411 -380.411 -0.94804752 0.48618146 -0.20063012 -3.1296939 -380.411 0 616400 -380.411 -380.411 -0.25070369 -1.108253 -0.20338729 0.55952925 -380.411 0 616500 -380.411 -380.411 0.84972981 0.66468508 0.22963824 1.6548661 -380.411 0 616600 -380.411 -380.411 0.095333087 0.11850779 0.31084373 -0.14335225 -380.411 0 616700 -380.411 -380.411 0.024229 -0.029687395 0.10183184 0.00054255266 -380.411 0 616800 -380.411 -380.411 0.032058874 0.016763438 -0.064582516 0.1439957 -380.411 0 616900 -380.411 -380.411 0.0020730144 0.0048287464 0.0019573415 -0.00056704482 -380.411 0 617000 -380.411 -380.411 -8.4154379e-07 1.3252445e-05 1.3481691e-05 -2.9258768e-05 -380.411 0 617100 -380.411 -380.411 2.594148e-08 -2.0907684e-08 2.216365e-08 7.6568474e-08 -380.411 0 617133 -380.411 -380.411 1.3941085e-08 7.2821407e-09 1.5681129e-08 1.8859985e-08 -380.411 0 Loop time of 0.951882 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41070929 -380.411002212 -380.411002212 Force two-norm initial, final = 0.441805 2.35737e-11 Force max component initial, final = 0.320876 1.64674e-11 Final line search alpha, max atom move = 1 1.64674e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81936 | 0.81936 | 0.81936 | 0.0 | 86.08 Neigh | 0.019078 | 0.019078 | 0.019078 | 0.0 | 2.00 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 2.85 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.10 Other | | 0.08524 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 617133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617133 -380.46432 -380.46432 64.74072 490.30782 -247.12341 -48.962242 -380.46432 0 617200 -380.46443 -380.46443 -0.036262937 0.068009177 -1.0705713 0.89377327 -380.46443 0 617300 -380.46443 -380.46443 -0.00549672 -0.40235293 -0.41193419 0.79779696 -380.46443 0 617400 -380.46443 -380.46443 0.041644528 -0.10024717 0.031056369 0.19412438 -380.46443 0 617500 -380.46443 -380.46443 -0.00025315829 0.0062941582 -0.001047035 -0.0060065981 -380.46443 0 617600 -380.46443 -380.46443 -1.9546542e-05 -7.7899339e-06 -7.1555824e-05 2.0706133e-05 -380.46443 0 617700 -380.46443 -380.46443 3.4474893e-08 2.0738672e-08 3.3814235e-08 4.8871771e-08 -380.46443 0 617718 -380.46443 -380.46443 2.2764538e-08 1.761034e-08 2.6689801e-08 2.3993473e-08 -380.46443 0 Loop time of 0.6067 on 1 procs for 585 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 = -380.46431587 -380.464432688 -380.464432688 Force two-norm initial, final = 0.481428 4.01545e-11 Force max component initial, final = 0.428051 2.33074e-11 Final line search alpha, max atom move = 1 2.33074e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52701 | 0.52701 | 0.52701 | 0.0 | 86.87 Neigh | 0.0064769 | 0.0064769 | 0.0064769 | 0.0 | 1.07 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 2.84 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.05512 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 617718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617718 -380.49711 -380.49711 139.80107 571.51569 -248.40676 96.294293 -380.49711 0 617800 -380.49729 -380.49729 -4.041501 -3.3202249 -5.0498176 -3.7544606 -380.49729 0 617900 -380.49729 -380.49729 1.4964833 4.6368306 1.7778495 -1.9252303 -380.49729 0 618000 -380.49729 -380.49729 0.78463705 0.39424879 0.98219511 0.97746725 -380.49729 0 618100 -380.49729 -380.49729 -0.010474244 0.07121464 -0.074449029 -0.028188343 -380.49729 0 618200 -380.49729 -380.49729 2.8133613e-05 -5.9811449e-05 0.00014589404 -1.6817495e-06 -380.49729 0 618296 -380.49729 -380.49729 -3.1070821e-09 -7.5948335e-10 2.0711125e-10 -8.7688743e-09 -380.49729 0 Loop time of 0.599843 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.497105709 -380.497291757 -380.497291757 Force two-norm initial, final = 0.551341 1.29992e-11 Force max component initial, final = 0.498968 7.65648e-12 Final line search alpha, max atom move = 1 7.65648e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51643 | 0.51643 | 0.51643 | 0.0 | 86.09 Neigh | 0.010551 | 0.010551 | 0.010551 | 0.0 | 1.76 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 2.92 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.05469 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618296 -380.50689 -380.50689 154.36103 544.8641 -274.28397 192.50297 -380.50689 0 618300 -380.50702 -380.50702 -6.0134552 27.71819 -95.034006 49.27545 -380.50702 0 618400 -380.50717 -380.50717 -0.62458782 -1.1021921 -0.34565898 -0.42591239 -380.50717 0 618500 -380.50717 -380.50717 -1.0628289 0.37517586 -0.87234311 -2.6913195 -380.50717 0 618600 -380.50717 -380.50717 0.10167085 0.079303131 0.088696482 0.13701294 -380.50717 0 618700 -380.50717 -380.50717 -0.13656853 -0.15824703 -0.11044643 -0.14101214 -380.50717 0 618723 -380.50717 -380.50717 -0.0063234757 -0.005817693 -0.0062261452 -0.0069265889 -380.50717 0 Loop time of 0.484475 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.506894843 -380.50717095 -380.50717095 Force two-norm initial, final = 0.560027 9.98318e-06 Force max component initial, final = 0.475747 6.04825e-06 Final line search alpha, max atom move = 1 6.04825e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40063 | 0.40063 | 0.40063 | 0.0 | 82.69 Neigh | 0.024359 | 0.024359 | 0.024359 | 0.0 | 5.03 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 3.05 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.0441 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 618723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618723 -380.49267 -380.49267 108.13606 408.64243 -324.66904 240.43479 -380.49267 0 618800 -380.49298 -380.49298 6.100104 13.597131 -2.9622601 7.6654414 -380.49298 0 618900 -380.49299 -380.49299 -1.6070516 -1.6378717 -0.84081123 -2.3424718 -380.49299 0 619000 -380.49299 -380.49299 -0.56474634 -2.0004503 -0.92102609 1.2272374 -380.49299 0 619100 -380.49299 -380.49299 -0.0023529055 -0.0091254375 0.023743346 -0.021676625 -380.49299 0 619200 -380.49299 -380.49299 -0.0088128734 -0.0042196155 -0.012080367 -0.010138638 -380.49299 0 619300 -380.49299 -380.49299 -7.5957825e-05 -0.00017722621 -0.00037283582 0.00032218856 -380.49299 0 619400 -380.49299 -380.49299 -2.623066e-07 -2.3553727e-06 -2.6106629e-06 4.1791158e-06 -380.49299 0 619473 -380.49299 -380.49299 -8.1675199e-09 -6.4886228e-09 -4.1794691e-09 -1.3834468e-08 -380.49299 0 Loop time of 0.811658 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.49267299 -380.49298634 -380.49298634 Force two-norm initial, final = 0.503706 3.64877e-11 Force max component initial, final = 0.356848 1.20806e-11 Final line search alpha, max atom move = 1 1.20806e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69223 | 0.69223 | 0.69223 | 0.0 | 85.29 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 2.40 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.07531 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619473 -380.45449 -380.45449 69.255752 250.54786 -326.51328 283.73268 -380.45449 0 619500 -380.45481 -380.45481 15.827827 13.753348 18.729122 15.001012 -380.45481 0 619600 -380.45486 -380.45486 0.22101555 1.6886611 -1.1264849 0.10087042 -380.45486 0 619700 -380.45486 -380.45486 -0.4741234 0.98234589 -0.7118234 -1.6928927 -380.45486 0 619800 -380.45486 -380.45486 -1.5854921 -2.0348881 -1.6030185 -1.1185699 -380.45486 0 619900 -380.45486 -380.45486 -0.42918709 -0.32941609 -0.56157521 -0.39656996 -380.45486 0 619935 -380.45486 -380.45486 -0.028429481 -0.020334868 0.0090841956 -0.074037771 -380.45486 0 Loop time of 0.54378 on 1 procs for 462 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 = -380.454491046 -380.454857481 -380.454857481 Force two-norm initial, final = 0.439358 8.9188e-05 Force max component initial, final = 0.285155 6.46537e-05 Final line search alpha, max atom move = 1 6.46537e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45163 | 0.45163 | 0.45163 | 0.0 | 83.05 Neigh | 0.023914 | 0.023914 | 0.023914 | 0.0 | 4.40 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 3.05 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.05106 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619935 -380.39395 -380.39395 52.438988 109.31951 -279.63899 327.63645 -380.39395 0 620000 -380.39438 -380.39438 -4.3611118 0.81689414 -8.7618426 -5.1383871 -380.39438 0 620100 -380.39439 -380.39439 0.14571779 0.52064332 1.2376104 -1.3211003 -380.39439 0 620200 -380.39439 -380.39439 0.0024613048 0.0014015263 0.0033617993 0.0026205887 -380.39439 0 620279 -380.39439 -380.39439 2.2748574e-08 -1.0963653e-07 1.5823613e-07 1.9646125e-08 -380.39439 0 Loop time of 0.500543 on 1 procs for 344 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 = -380.393954142 -380.394391317 -380.394391317 Force two-norm initial, final = 0.392426 1.76065e-09 Force max component initial, final = 0.286158 3.87641e-10 Final line search alpha, max atom move = 1 3.87641e-10 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42526 | 0.42526 | 0.42526 | 0.0 | 84.96 Neigh | 0.024285 | 0.024285 | 0.024285 | 0.0 | 4.85 Comm | 0.012635 | 0.012635 | 0.012635 | 0.0 | 2.52 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.03784 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 42 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 : 620279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620279 -380.31345 -380.31345 35.555726 -30.289536 -214.65103 351.60775 -380.31345 0 620300 -380.31387 -380.31387 8.9517015 8.6537055 -43.798124 61.999523 -380.31387 0 620400 -380.31393 -380.31393 2.3174823 1.2323069 3.4561611 2.263979 -380.31393 0 620500 -380.31393 -380.31393 0.0087173838 -0.16071372 -0.028186295 0.21505217 -380.31393 0 620600 -380.31393 -380.31393 0.0011626479 -0.003246607 -0.0057471497 0.0124817 -380.31393 0 620700 -380.31393 -380.31393 -0.00010996995 -0.0007005125 0.00052942593 -0.00015882327 -380.31393 0 620800 -380.31393 -380.31393 -1.0657242e-08 -1.8439115e-07 -1.2784796e-07 2.8026738e-07 -380.31393 0 620863 -380.31393 -380.31393 -7.3933319e-09 4.646748e-11 1.5091939e-10 -2.2377383e-08 -380.31393 0 Loop time of 0.634688 on 1 procs for 584 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313450347 -380.313932386 -380.313932386 Force two-norm initial, final = 0.366622 2.23997e-11 Force max component initial, final = 0.307115 1.95427e-11 Final line search alpha, max atom move = 1 1.95427e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52852 | 0.52852 | 0.52852 | 0.0 | 83.27 Neigh | 0.031184 | 0.031184 | 0.031184 | 0.0 | 4.91 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 2.96 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.0555 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 620863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620863 -380.21535 -380.21535 18.294356 -162.1493 -151.38672 368.41909 -380.21535 0 620900 -380.21589 -380.21589 -15.624536 -15.864576 -14.685485 -16.323546 -380.21589 0 621000 -380.21592 -380.21592 -1.6007414 -2.7974436 -0.51820457 -1.4865759 -380.21592 0 621100 -380.21592 -380.21592 -0.12700608 -0.48442961 0.12497611 -0.021564732 -380.21592 0 621200 -380.21592 -380.21592 -0.069658159 -0.098925734 -0.07445842 -0.035590324 -380.21592 0 621300 -380.21592 -380.21592 -0.00028797208 -0.00012979236 -0.00069499746 -3.9126427e-05 -380.21592 0 621400 -380.21592 -380.21592 -6.1967011e-06 2.8291442e-08 -2.9291043e-06 -1.568929e-05 -380.21592 0 621500 -380.21592 -380.21592 4.4922982e-07 4.469694e-07 4.6540473e-07 4.3531532e-07 -380.21592 0 621551 -380.21592 -380.21592 1.9566083e-07 2.7221279e-07 1.2670774e-07 1.8806197e-07 -380.21592 0 Loop time of 0.704545 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215354451 -380.215923289 -380.215923289 Force two-norm initial, final = 0.383165 3.09834e-10 Force max component initial, final = 0.321815 2.37816e-10 Final line search alpha, max atom move = 1 2.37816e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59814 | 0.59814 | 0.59814 | 0.0 | 84.90 Neigh | 0.019679 | 0.019679 | 0.019679 | 0.0 | 2.79 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.06493 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621551 -380.10201 -380.10201 6.0852083 -284.02808 -103.89182 406.17553 -380.10201 0 621600 -380.10283 -380.10283 1.0535433 2.4366671 -3.6364712 4.3604341 -380.10283 0 621700 -380.10285 -380.10285 -0.011553554 0.52267962 1.0675371 -1.6248774 -380.10285 0 621800 -380.10285 -380.10285 0.37765198 1.6738098 0.20026934 -0.74112317 -380.10285 0 621900 -380.10285 -380.10285 0.056221425 0.077095765 -0.24250595 0.33407446 -380.10285 0 621970 -380.10285 -380.10285 -0.0017612858 -0.012868064 0.020610046 -0.013025839 -380.10285 0 Loop time of 0.494576 on 1 procs for 419 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 = -380.102008022 -380.102851195 -380.102851195 Force two-norm initial, final = 0.45272 2.45794e-05 Force max component initial, final = 0.354809 1.80041e-05 Final line search alpha, max atom move = 1 1.80041e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4138 | 0.4138 | 0.4138 | 0.0 | 83.67 Neigh | 0.018492 | 0.018492 | 0.018492 | 0.0 | 3.74 Comm | 0.015136 | 0.015136 | 0.015136 | 0.0 | 3.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.10 Other | | 0.04653 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621970 -379.97629 -379.97629 -13.341961 -419.03249 -79.835941 458.84255 -379.97629 0 622000 -379.97756 -379.97756 -4.9866677 17.000343 -26.613474 -5.3468715 -379.97756 0 622100 -379.97764 -379.97764 2.2372335 0.17990509 1.9107102 4.6210852 -379.97764 0 622200 -379.97765 -379.97765 -1.4980761 -0.53596771 -1.8929056 -2.065355 -379.97765 0 622300 -379.97765 -379.97765 -0.025645041 -0.040547602 -0.062889409 0.026501889 -379.97765 0 622400 -379.97765 -379.97765 -0.0018680296 -0.00085454858 -0.002845196 -0.0019043443 -379.97765 0 622500 -379.97765 -379.97765 1.0663106e-07 1.3950765e-07 8.402368e-08 9.6361841e-08 -379.97765 0 622600 -379.97765 -379.97765 -7.0767719e-09 -1.3207296e-08 -1.2233291e-08 4.2102714e-09 -379.97765 0 622700 -379.97765 -379.97765 -3.2938018e-09 -2.2886007e-09 -3.5912403e-09 -4.0015643e-09 -379.97765 0 622749 -379.97765 -379.97765 1.1287247e-10 -9.0085469e-10 -2.9284338e-10 1.5323155e-09 -379.97765 0 Loop time of 0.868284 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.976293276 -379.977647654 -379.977647654 Force two-norm initial, final = 0.561156 2.13072e-12 Force max component initial, final = 0.400829 1.33826e-12 Final line search alpha, max atom move = 1 1.33826e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73354 | 0.73354 | 0.73354 | 0.0 | 84.48 Neigh | 0.024464 | 0.024464 | 0.024464 | 0.0 | 2.82 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 3.03 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.10 Other | | 0.08293 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 622749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622749 -379.92934 -379.92934 -16.055993 6.3900751 -199.31803 144.75998 -379.92934 0 622800 -379.9295 -379.9295 -0.50826343 -2.1468013 1.8110126 -1.1890016 -379.9295 0 622900 -379.9295 -379.9295 -3.8645464 -3.0503693 -4.0343711 -4.5088989 -379.9295 0 623000 -379.9295 -379.9295 -0.34408246 -0.321645 -0.33899903 -0.37160336 -379.9295 0 623100 -379.9295 -379.9295 -0.088561716 -0.10387892 -0.13519162 -0.026614607 -379.9295 0 623200 -379.9295 -379.9295 -0.00021059349 -6.4277806e-05 -0.00023670021 -0.00033080246 -379.9295 0 623300 -379.9295 -379.9295 -4.6683662e-08 8.7766892e-07 -9.1492458e-07 -1.0279532e-07 -379.9295 0 623400 -379.9295 -379.9295 2.8403871e-09 5.7779991e-09 2.0695297e-09 6.7363255e-10 -379.9295 0 623500 -379.9295 -379.9295 -9.694517e-09 -1.7989602e-09 -1.1302551e-08 -1.598204e-08 -379.9295 0 623504 -379.9295 -379.9295 -1.3279402e-09 -2.8042368e-09 -1.3238734e-10 -1.0471964e-09 -379.9295 0 Loop time of 0.820745 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.929341581 -379.929502572 -379.929502572 Force two-norm initial, final = 0.219313 3.32227e-12 Force max component initial, final = 0.174123 2.44973e-12 Final line search alpha, max atom move = 1 2.44973e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69934 | 0.69934 | 0.69934 | 0.0 | 85.21 Neigh | 0.016721 | 0.016721 | 0.016721 | 0.0 | 2.04 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 2.98 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.07922 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623504 -379.78576 -379.78576 15.403686 -435.82808 -63.254977 545.29411 -379.78576 0 623600 -379.78822 -379.78822 -1.284686 -0.27090196 -0.31309178 -3.2700643 -379.78822 0 623700 -379.78822 -379.78822 -0.013885104 -1.0972938 1.478992 -0.42335357 -379.78822 0 623800 -379.78822 -379.78822 0.23075868 1.7661861 -0.648978 -0.42493209 -379.78822 0 623900 -379.78822 -379.78822 0.0095401144 0.0084186613 0.010040678 0.010161004 -379.78822 0 624000 -379.78822 -379.78822 -4.7999719e-06 -1.6426179e-05 -4.0442314e-06 6.0704946e-06 -379.78822 0 624081 -379.78822 -379.78822 -7.3682271e-08 6.2728852e-07 -1.1101911e-06 2.6185576e-07 -379.78822 0 Loop time of 0.678475 on 1 procs for 577 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 = -379.785763107 -379.788223323 -379.788223323 Force two-norm initial, final = 0.634187 1.23292e-09 Force max component initial, final = 0.476371 9.69894e-10 Final line search alpha, max atom move = 1 9.69894e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56189 | 0.56189 | 0.56189 | 0.0 | 82.82 Neigh | 0.032223 | 0.032223 | 0.032223 | 0.0 | 4.75 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 3.03 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.06305 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624081 -379.6476 -379.6476 85.157625 -331.1975 14.869553 571.80082 -379.6476 0 624100 -379.65022 -379.65022 -16.704548 -2.2146353 28.78646 -76.68547 -379.65022 0 624200 -379.65059 -379.65059 2.26787 4.233381 7.677744 -5.107515 -379.65059 0 624300 -379.6506 -379.6506 0.62938843 -0.75548093 -0.41595195 3.0595982 -379.6506 0 624400 -379.6506 -379.6506 1.0189921 1.0292512 1.6635435 0.36418143 -379.6506 0 624500 -379.6506 -379.6506 -0.0026858966 -0.068296969 -0.0035841319 0.063823411 -379.6506 0 624600 -379.6506 -379.6506 0.00013321872 0.00018104176 0.00055548168 -0.0003368673 -379.6506 0 624700 -379.6506 -379.6506 -1.1825912e-06 8.420518e-06 -2.7330351e-05 1.5362059e-05 -379.6506 0 624800 -379.6506 -379.6506 9.8317966e-09 -1.6163527e-08 2.4578852e-07 -2.001296e-07 -379.6506 0 624888 -379.6506 -379.6506 1.7012257e-09 -1.2572309e-08 4.9786132e-09 1.2697373e-08 -379.6506 0 Loop time of 0.943184 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.647596739 -379.650599138 -379.650599138 Force two-norm initial, final = 0.604503 1.76619e-11 Force max component initial, final = 0.499585 1.10922e-11 Final line search alpha, max atom move = 1 1.10922e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75803 | 0.75803 | 0.75803 | 0.0 | 80.37 Neigh | 0.070856 | 0.070856 | 0.070856 | 0.0 | 7.51 Comm | 0.029575 | 0.029575 | 0.029575 | 0.0 | 3.14 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.10 Other | | 0.08364 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 140 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 : 624888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624888 -379.52252 -379.52252 161.06783 -202.02282 88.403726 596.82257 -379.52252 0 624900 -379.52523 -379.52523 -7.8892593 20.794467 1.8322127 -46.294458 -379.52523 0 625000 -379.52586 -379.52586 6.1929697 -19.864956 21.212808 17.231056 -379.52586 0 625100 -379.52587 -379.52587 0.23122134 0.81411753 -0.36910845 0.24865494 -379.52587 0 625200 -379.52587 -379.52587 0.10798557 0.55881778 -0.34667315 0.11181206 -379.52587 0 625300 -379.52587 -379.52587 -0.01246165 -0.016454929 -0.042970758 0.022040736 -379.52587 0 625400 -379.52587 -379.52587 -0.00034196831 -0.0003824686 0.00041563851 -0.0010590749 -379.52587 0 625500 -379.52587 -379.52587 -0.00095107611 -0.0014762158 -0.00017012346 -0.0012068891 -379.52587 0 625600 -379.52587 -379.52587 -2.0086191e-07 -1.4082364e-06 5.5713636e-07 2.4851428e-07 -379.52587 0 625700 -379.52587 -379.52587 -1.9777797e-07 -2.5237392e-07 -1.4429457e-07 -1.9666542e-07 -379.52587 0 625800 -379.52587 -379.52587 3.6394785e-09 2.5407608e-09 2.5059484e-09 5.8717263e-09 -379.52587 0 625852 -379.52587 -379.52587 -1.2745571e-08 -7.4372096e-09 -1.7467146e-08 -1.3332358e-08 -379.52587 0 Loop time of 1.04718 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522517918 -379.525870949 -379.525870949 Force two-norm initial, final = 0.584522 2.05079e-11 Force max component initial, final = 0.521557 1.52674e-11 Final line search alpha, max atom move = 1 1.52674e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87824 | 0.87824 | 0.87824 | 0.0 | 83.87 Neigh | 0.042179 | 0.042179 | 0.042179 | 0.0 | 4.03 Comm | 0.031239 | 0.031239 | 0.031239 | 0.0 | 2.98 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.10 Other | | 0.09424 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 625852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625852 -379.41868 -379.41868 216.3041 -109.13675 147.21833 610.83072 -379.41868 0 625900 -379.42187 -379.42187 24.49469 -15.153155 111.12896 -22.491736 -379.42187 0 626000 -379.42203 -379.42203 1.9965414 2.6432509 2.3918709 0.95450255 -379.42203 0 626100 -379.42203 -379.42203 0.24127475 -1.1243424 0.33319708 1.5149696 -379.42203 0 626200 -379.42203 -379.42203 -0.37619311 -0.46366557 -0.33091923 -0.33399452 -379.42203 0 626300 -379.42203 -379.42203 0.43932725 0.4156609 0.53834137 0.36397948 -379.42203 0 626400 -379.42203 -379.42203 0.0078094873 0.0088699355 0.0068127608 0.0077457657 -379.42203 0 626500 -379.42203 -379.42203 0.018911863 0.020709574 0.013787493 0.022238523 -379.42203 0 626600 -379.42203 -379.42203 5.6625052e-05 5.6498615e-05 5.6141666e-05 5.7234877e-05 -379.42203 0 626700 -379.42203 -379.42203 2.2343289e-07 2.0907239e-07 3.1338716e-07 1.4783911e-07 -379.42203 0 626800 -379.42203 -379.42203 -1.3196218e-09 -9.3674037e-09 7.5802927e-09 -2.1717543e-09 -379.42203 0 626822 -379.42203 -379.42203 -4.928771e-09 -6.9799131e-09 -2.3855918e-09 -5.4208081e-09 -379.42203 0 Loop time of 1.10432 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.418677029 -379.422033152 -379.422033152 Force two-norm initial, final = 0.582078 8.68805e-12 Force max component initial, final = 0.533969 6.10481e-12 Final line search alpha, max atom move = 1 6.10481e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91396 | 0.91396 | 0.91396 | 0.0 | 82.76 Neigh | 0.056458 | 0.056458 | 0.056458 | 0.0 | 5.11 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 3.02 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.09 Other | | 0.0993 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 113 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 : 626822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626822 -379.34031 -379.34031 196.24819 -165.42461 183.04225 571.12692 -379.34031 0 626900 -379.3429 -379.3429 77.612719 44.791029 137.57559 50.47154 -379.3429 0 627000 -379.34295 -379.34295 -0.98442979 -1.4439599 -1.6372673 0.12793783 -379.34295 0 627100 -379.34295 -379.34295 0.53101123 0.50801098 0.5523485 0.53267421 -379.34295 0 627200 -379.34295 -379.34295 0.017826488 0.018876426 0.018736798 0.015866242 -379.34295 0 627300 -379.34295 -379.34295 9.1177612e-05 8.6725724e-05 6.8970614e-05 0.0001178365 -379.34295 0 627400 -379.34295 -379.34295 1.8249562e-08 -2.6119944e-07 2.3508237e-07 8.0865759e-08 -379.34295 0 627500 -379.34295 -379.34295 -5.2281379e-09 -6.7085795e-09 -9.0331494e-09 5.7315136e-11 -379.34295 0 627546 -379.34295 -379.34295 -3.8699883e-09 1.8625867e-08 -1.5209734e-08 -1.5026097e-08 -379.34295 0 Loop time of 0.769508 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.340313137 -379.342952085 -379.342952085 Force two-norm initial, final = 0.560461 2.52577e-11 Force max component initial, final = 0.499464 1.62978e-11 Final line search alpha, max atom move = 1 1.62978e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6521 | 0.6521 | 0.6521 | 0.0 | 84.74 Neigh | 0.025347 | 0.025347 | 0.025347 | 0.0 | 3.29 Comm | 0.02255 | 0.02255 | 0.02255 | 0.0 | 2.93 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.10 Other | | 0.06858 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627546 -379.28534 -379.28534 108.62774 -325.04448 186.42296 464.50473 -379.28534 0 627600 -379.28679 -379.28679 -11.423116 11.915714 -25.731986 -20.453074 -379.28679 0 627700 -379.28685 -379.28685 -1.3342978 -3.57613 -0.46605976 0.039296219 -379.28685 0 627800 -379.28685 -379.28685 1.1521809 2.6595297 -0.85752183 1.6545349 -379.28685 0 627900 -379.28685 -379.28685 -0.77950961 -1.7303436 2.35077 -2.9589552 -379.28685 0 628000 -379.28685 -379.28685 0.0095838825 0.020734456 0.023838137 -0.015820945 -379.28685 0 628100 -379.28685 -379.28685 2.4392209e-05 -1.9766666e-05 9.3190274e-06 8.3624265e-05 -379.28685 0 628176 -379.28685 -379.28685 -1.6599411e-05 -3.6150463e-05 -2.3035497e-06 -1.134422e-05 -379.28685 0 Loop time of 0.776758 on 1 procs for 630 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 = -379.285338961 -379.286852803 -379.286852803 Force two-norm initial, final = 0.529552 3.32826e-08 Force max component initial, final = 0.406379 3.16438e-08 Final line search alpha, max atom move = 1 3.16438e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64961 | 0.64961 | 0.64961 | 0.0 | 83.63 Neigh | 0.026358 | 0.026358 | 0.026358 | 0.0 | 3.39 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 2.78 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.09 Other | | 0.07836 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 628176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628176 -379.25186 -379.25186 84.198526 -256.20324 147.19323 361.60558 -379.25186 0 628200 -379.25249 -379.25249 3.505245 23.96482 -23.872017 10.422932 -379.25249 0 628300 -379.25265 -379.25265 -0.64162582 -4.429786 3.1104323 -0.60552381 -379.25265 0 628400 -379.25266 -379.25266 2.5711862 0.77501865 3.2948508 3.6436891 -379.25266 0 628500 -379.25266 -379.25266 -0.022407212 -0.33759217 -1.1044165 1.374787 -379.25266 0 628600 -379.25266 -379.25266 0.042980047 0.19727803 0.36932945 -0.43766734 -379.25266 0 628700 -379.25266 -379.25266 0.14776292 0.13542457 0.1823623 0.12550187 -379.25266 0 628800 -379.25266 -379.25266 -0.017540464 -0.10694589 -0.0024935072 0.056818004 -379.25266 0 628900 -379.25266 -379.25266 -0.00021543162 0.01363679 -0.015064102 0.00078101689 -379.25266 0 629000 -379.25266 -379.25266 -2.9380249e-06 -2.7079801e-06 -2.1377049e-06 -3.9683897e-06 -379.25266 0 629100 -379.25266 -379.25266 -3.290364e-09 4.9772731e-08 1.4865814e-11 -5.9658689e-08 -379.25266 0 629156 -379.25266 -379.25266 -8.7193922e-09 -5.5657418e-09 1.3542537e-09 -2.1946689e-08 -379.25266 0 Loop time of 1.1764 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.251864251 -379.252656877 -379.252656877 Force two-norm initial, final = 0.412459 2.57756e-11 Force max component initial, final = 0.316447 1.92043e-11 Final line search alpha, max atom move = 1 1.92043e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99609 | 0.99609 | 0.99609 | 0.0 | 84.67 Neigh | 0.037296 | 0.037296 | 0.037296 | 0.0 | 3.17 Comm | 0.033993 | 0.033993 | 0.033993 | 0.0 | 2.89 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.10 Other | | 0.1076 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 629156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629156 -379.24141 -379.24141 73.039786 -56.444102 54.591177 220.97228 -379.24141 0 629200 -379.24163 -379.24163 -5.9192132 9.0884312 10.465419 -37.31149 -379.24163 0 629300 -379.24166 -379.24166 3.6126388 4.8830923 3.068223 2.8866011 -379.24166 0 629400 -379.24166 -379.24166 0.19770308 0.50021971 -3.5892726 3.6821621 -379.24166 0 629500 -379.24166 -379.24166 -0.15852628 -0.3944281 -1.1998618 1.118711 -379.24166 0 629600 -379.24166 -379.24166 0.071497081 0.080898728 0.065650491 0.067942024 -379.24166 0 629700 -379.24166 -379.24166 -0.0056744625 -0.0037441846 -0.0065571094 -0.0067220935 -379.24166 0 629800 -379.24166 -379.24166 3.5975001e-05 -9.3885112e-06 -0.00010791685 0.00022523037 -379.24166 0 629900 -379.24166 -379.24166 1.8503236e-07 1.4738936e-06 1.7870042e-06 -2.7058007e-06 -379.24166 0 629961 -379.24166 -379.24166 -2.8116994e-08 -3.3582328e-08 -2.5443879e-08 -2.5324776e-08 -379.24166 0 Loop time of 0.974775 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.241408774 -379.241660531 -379.241660531 Force two-norm initial, final = 0.207211 5.15468e-11 Force max component initial, final = 0.193419 2.94004e-11 Final line search alpha, max atom move = 1 2.94004e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82129 | 0.82129 | 0.82129 | 0.0 | 84.25 Neigh | 0.035515 | 0.035515 | 0.035515 | 0.0 | 3.64 Comm | 0.028355 | 0.028355 | 0.028355 | 0.0 | 2.91 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.10 Other | | 0.08843 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 629961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629961 -379.25413 -379.25413 31.735895 142.04584 -65.608924 18.770766 -379.25413 0 630000 -379.25418 -379.25418 -15.538301 -24.542047 -9.0555323 -13.017322 -379.25418 0 630100 -379.25419 -379.25419 2.2192295 6.758711 0.68690584 -0.78792846 -379.25419 0 630200 -379.25419 -379.25419 -0.031316086 -0.13677991 -0.028731875 0.07156353 -379.25419 0 630300 -379.25419 -379.25419 -0.032297333 0.026804513 -0.054334577 -0.069361934 -379.25419 0 630400 -379.25419 -379.25419 3.2609954e-05 -3.7688958e-05 0.00012141588 1.4102938e-05 -379.25419 0 630457 -379.25419 -379.25419 -6.3273203e-06 -6.0247214e-06 -6.35914e-06 -6.5980995e-06 -379.25419 0 Loop time of 0.615305 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.254125703 -379.25419266 -379.25419266 Force two-norm initial, final = 0.13921 1.79164e-08 Force max component initial, final = 0.124351 5.77624e-09 Final line search alpha, max atom move = 1 5.77624e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52208 | 0.52208 | 0.52208 | 0.0 | 84.85 Neigh | 0.018483 | 0.018483 | 0.018483 | 0.0 | 3.00 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 2.89 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.11 Other | | 0.05616 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 34 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 : 630457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630457 -379.28875 -379.28875 -21.25087 286.16476 -139.04359 -210.87379 -379.28875 0 630500 -379.2892 -379.2892 -28.272387 -2.2380632 -23.479965 -59.099134 -379.2892 0 630600 -379.28922 -379.28922 13.694189 21.292593 0.63509826 19.154875 -379.28922 0 630700 -379.28922 -379.28922 0.40972521 0.46054001 0.32208127 0.44655435 -379.28922 0 630800 -379.28922 -379.28922 0.0085245562 0.030406563 -0.0052714231 0.00043852834 -379.28922 0 630900 -379.28922 -379.28922 -7.0532016e-07 -9.4213148e-07 -3.005602e-06 1.831773e-06 -379.28922 0 630965 -379.28922 -379.28922 2.0201662e-08 1.0332428e-07 7.4458865e-09 -5.016518e-08 -379.28922 0 Loop time of 0.618054 on 1 procs for 508 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 = -379.288750707 -379.289220027 -379.289220027 Force two-norm initial, final = 0.337719 1.11213e-10 Force max component initial, final = 0.250518 9.04248e-11 Final line search alpha, max atom move = 1 9.04248e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51619 | 0.51619 | 0.51619 | 0.0 | 83.52 Neigh | 0.02795 | 0.02795 | 0.02795 | 0.0 | 4.52 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.94 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.05506 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630965 -379.34482 -379.34482 -114.5754 277.51518 -162.56355 -458.67782 -379.34482 0 631000 -379.3462 -379.3462 -5.9151483 -29.971598 -3.5532746 15.779428 -379.3462 0 631100 -379.34644 -379.34644 -6.9875905 -4.8013346 -10.329396 -5.8320406 -379.34644 0 631200 -379.34645 -379.34645 -0.35081645 -0.23318553 0.4968362 -1.3161 -379.34645 0 631300 -379.34645 -379.34645 -0.017712472 -0.06734676 0.035235416 -0.021026071 -379.34645 0 631371 -379.34645 -379.34645 0.0040543051 0.014615148 -0.0015224966 -0.00092973596 -379.34645 0 Loop time of 0.545048 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.344816222 -379.346448583 -379.346448583 Force two-norm initial, final = 0.498808 1.30258e-05 Force max component initial, final = 0.401493 1.27867e-05 Final line search alpha, max atom move = 1 1.27867e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42736 | 0.42736 | 0.42736 | 0.0 | 78.41 Neigh | 0.054329 | 0.054329 | 0.054329 | 0.0 | 9.97 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 3.11 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.04585 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 631371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631371 -379.42628 -379.42628 -267.60638 66.631917 -154.32643 -715.12462 -379.42628 0 631400 -379.42957 -379.42957 223.89944 107.82052 34.323804 529.55401 -379.42957 0 631500 -379.43004 -379.43004 -3.8579256 -0.80621733 -6.0198398 -4.7477197 -379.43004 0 631600 -379.43004 -379.43004 1.410468 2.1347019 1.2675439 0.82915828 -379.43004 0 631700 -379.43004 -379.43004 0.014390992 -0.017827909 0.034465033 0.026535853 -379.43004 0 631800 -379.43004 -379.43004 5.1175298e-05 5.9346779e-05 4.4424866e-05 4.9754248e-05 -379.43004 0 631900 -379.43004 -379.43004 -1.8450244e-07 -1.7560461e-07 -1.441049e-07 -2.3379782e-07 -379.43004 0 632000 -379.43004 -379.43004 -6.3180185e-09 -5.662691e-09 -1.0381385e-08 -2.9099799e-09 -379.43004 0 632013 -379.43004 -379.43004 4.1230578e-10 -3.0866063e-11 5.5258464e-10 7.1519877e-10 -379.43004 0 Loop time of 0.779808 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 = -379.426277937 -379.430042874 -379.430042874 Force two-norm initial, final = 0.659291 2.44948e-12 Force max component initial, final = 0.625786 6.95766e-13 Final line search alpha, max atom move = 1 6.95766e-13 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64901 | 0.64901 | 0.64901 | 0.0 | 83.23 Neigh | 0.038925 | 0.038925 | 0.038925 | 0.0 | 4.99 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 2.93 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.06812 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 632013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632013 -379.53871 -379.53871 -320.45636 4.0120882 -121.96846 -843.41272 -379.53871 0 632100 -379.54361 -379.54361 2.2358593 -0.60989258 -8.6627711 15.980242 -379.54361 0 632200 -379.54371 -379.54371 1.4369515 1.7606544 2.2006777 0.34952231 -379.54371 0 632300 -379.54371 -379.54371 -1.0433622 -0.97661342 -0.88652489 -1.2669482 -379.54371 0 632400 -379.54371 -379.54371 -0.0051349037 -0.015877497 -0.017820081 0.018292867 -379.54371 0 632500 -379.54371 -379.54371 -3.9018228e-05 0.00054328717 0.00059656169 -0.0012569035 -379.54371 0 632600 -379.54371 -379.54371 -8.2088374e-07 -7.7903447e-07 -6.2313165e-07 -1.0604851e-06 -379.54371 0 632684 -379.54371 -379.54371 7.5841944e-09 5.1122852e-09 1.1233922e-08 6.406376e-09 -379.54371 0 Loop time of 0.856135 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538711908 -379.543712664 -379.543712664 Force two-norm initial, final = 0.767751 1.46704e-11 Force max component initial, final = 0.737678 9.82084e-12 Final line search alpha, max atom move = 1 9.82084e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69077 | 0.69077 | 0.69077 | 0.0 | 80.68 Neigh | 0.065157 | 0.065157 | 0.065157 | 0.0 | 7.61 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 3.03 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.09 Other | | 0.07333 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632684 -379.67815 -379.67815 -249.66125 138.48979 -66.554018 -820.91951 -379.67815 0 632700 -379.68202 -379.68202 71.391658 92.921246 216.3287 -95.074969 -379.68202 0 632800 -379.68271 -379.68271 3.9144708 -23.57941 9.900018 25.422804 -379.68271 0 632900 -379.68272 -379.68272 -1.8242974 -2.0335522 1.954516 -5.393856 -379.68272 0 633000 -379.68272 -379.68272 -0.6796798 1.0983156 -0.069315989 -3.0680391 -379.68272 0 633100 -379.68272 -379.68272 -0.00059537372 0.039608821 0.034770382 -0.076165324 -379.68272 0 633200 -379.68272 -379.68272 -0.0027679823 -0.0035436874 -0.0019193458 -0.0028409137 -379.68272 0 633300 -379.68272 -379.68272 -7.7226059e-08 -2.879069e-06 -3.350577e-06 5.9979678e-06 -379.68272 0 633400 -379.68272 -379.68272 -1.2901559e-08 -7.985617e-08 -1.0727582e-07 1.4842731e-07 -379.68272 0 633500 -379.68272 -379.68272 -2.8491421e-09 -5.9694133e-10 -1.4591638e-09 -6.4913212e-09 -379.68272 0 633511 -379.68272 -379.68272 6.9162514e-09 6.5295344e-09 1.0627978e-08 3.5912422e-09 -379.68272 0 Loop time of 1.03168 on 1 procs for 827 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 = -379.678150893 -379.682717613 -379.682717613 Force two-norm initial, final = 0.755846 1.21936e-11 Force max component initial, final = 0.71763 9.28782e-12 Final line search alpha, max atom move = 1 9.28782e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86319 | 0.86319 | 0.86319 | 0.0 | 83.67 Neigh | 0.04675 | 0.04675 | 0.04675 | 0.0 | 4.53 Comm | 0.029725 | 0.029725 | 0.029725 | 0.0 | 2.88 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.09 Other | | 0.09084 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 77 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 : 633511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633511 -379.83272 -379.83272 -127.99104 330.05593 5.5530237 -719.58207 -379.83272 0 633600 -379.83619 -379.83619 -42.65558 -26.902342 -35.018563 -66.045836 -379.83619 0 633700 -379.83621 -379.83621 0.46987925 2.1596201 -0.70384205 -0.046140283 -379.83621 0 633800 -379.83621 -379.83621 -0.0073317034 0.0039486793 -0.03295764 0.0070138506 -379.83621 0 633900 -379.83621 -379.83621 0.001948997 0.0019750387 0.0017020822 0.0021698699 -379.83621 0 633961 -379.83621 -379.83621 1.1232613e-07 6.2585019e-08 -6.3500639e-08 3.3789402e-07 -379.83621 0 Loop time of 0.594687 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.832717918 -379.836212437 -379.836212437 Force two-norm initial, final = 0.71678 2.15e-09 Force max component initial, final = 0.628806 5.34744e-10 Final line search alpha, max atom move = 1 5.34744e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47683 | 0.47683 | 0.47683 | 0.0 | 80.18 Neigh | 0.048848 | 0.048848 | 0.048848 | 0.0 | 8.21 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 3.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.09 Other | | 0.05042 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 82 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 : 633961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633961 -379.98935 -379.98935 -15.982609 477.39312 81.08237 -606.42332 -379.98935 0 634000 -379.99169 -379.99169 -19.936237 -9.3600987 -16.60988 -33.838733 -379.99169 0 634100 -379.99181 -379.99181 -2.3194224 -2.1410432 -2.6793286 -2.1378953 -379.99181 0 634200 -379.99181 -379.99181 2.388059 1.8912613 1.8376787 3.4352369 -379.99181 0 634300 -379.99181 -379.99181 -0.24273394 -0.027556138 -0.22518682 -0.47545885 -379.99181 0 634400 -379.99181 -379.99181 -0.0015703278 -0.00052951491 -0.00075162243 -0.0034298461 -379.99181 0 634500 -379.99181 -379.99181 0.00010267577 0.0001032304 9.6730023e-05 0.00010806687 -379.99181 0 634600 -379.99181 -379.99181 2.6666183e-08 2.8082539e-07 -9.4044035e-08 -1.067828e-07 -379.99181 0 634678 -379.99181 -379.99181 1.2283702e-08 6.4844891e-09 1.9565784e-08 1.0800834e-08 -379.99181 0 Loop time of 0.87973 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.989348084 -379.991813543 -379.991813543 Force two-norm initial, final = 0.698165 2.43132e-11 Force max component initial, final = 0.529816 1.70942e-11 Final line search alpha, max atom move = 1 1.70942e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72764 | 0.72764 | 0.72764 | 0.0 | 82.71 Neigh | 0.048576 | 0.048576 | 0.048576 | 0.0 | 5.52 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 2.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.10 Other | | 0.07681 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634678 -380.13754 -380.13754 20.64716 475.0245 131.64381 -544.72683 -380.13754 0 634700 -380.13914 -380.13914 -119.55442 -146.22985 -99.037273 -113.39615 -380.13914 0 634800 -380.13929 -380.13929 0.63206207 -3.7310077 2.571717 3.0554769 -380.13929 0 634900 -380.1393 -380.1393 -1.7511151 -1.4260279 -0.59670651 -3.230611 -380.1393 0 635000 -380.1393 -380.1393 0.58097321 1.141369 0.50511665 0.096434015 -380.1393 0 635100 -380.1393 -380.1393 -0.0043624654 -0.018249282 -0.071699245 0.076861131 -380.1393 0 635200 -380.1393 -380.1393 -0.0027117226 -0.0041098445 -0.0030843817 -0.00094094165 -380.1393 0 635300 -380.1393 -380.1393 -0.00058472612 -0.00063052467 -0.00051476433 -0.00060888936 -380.1393 0 635400 -380.1393 -380.1393 4.9622302e-07 4.9064631e-05 -3.4416146e-05 -1.3159816e-05 -380.1393 0 635500 -380.1393 -380.1393 -1.4837638e-08 -2.9508358e-08 1.025403e-08 -2.5258587e-08 -380.1393 0 635538 -380.1393 -380.1393 -2.9262815e-09 -1.5265055e-09 -2.9886153e-09 -4.2637238e-09 -380.1393 0 Loop time of 1.05252 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.137543107 -380.139296896 -380.139296896 Force two-norm initial, final = 0.65728 7.08211e-12 Force max component initial, final = 0.475882 3.72598e-12 Final line search alpha, max atom move = 1 3.72598e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88254 | 0.88254 | 0.88254 | 0.0 | 83.85 Neigh | 0.046087 | 0.046087 | 0.046087 | 0.0 | 4.38 Comm | 0.03019 | 0.03019 | 0.03019 | 0.0 | 2.87 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.10 Other | | 0.09248 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635538 -380.27135 -380.27135 -28.511776 316.08366 155.02175 -556.64074 -380.27135 0 635600 -380.27267 -380.27267 3.5192313 7.4671293 6.7147857 -3.6242211 -380.27267 0 635700 -380.27271 -380.27271 0.62041411 -0.012667977 2.1727349 -0.29882458 -380.27271 0 635800 -380.27271 -380.27271 -0.41150555 -0.67628934 -0.76056054 0.20233324 -380.27271 0 635900 -380.27271 -380.27271 0.0037035716 0.098979883 -0.00080072727 -0.087068441 -380.27271 0 636000 -380.27271 -380.27271 0.00013629685 -0.00018458651 0.00078811138 -0.0001946343 -380.27271 0 636100 -380.27271 -380.27271 8.6282628e-06 6.52357e-06 1.2502044e-05 6.8591747e-06 -380.27271 0 636174 -380.27271 -380.27271 -1.3334649e-09 2.2162314e-08 1.6683987e-07 -1.9300258e-07 -380.27271 0 Loop time of 0.765876 on 1 procs for 636 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 = -380.271347884 -380.272714682 -380.272714682 Force two-norm initial, final = 0.587474 2.28801e-10 Force max component initial, final = 0.486284 1.68655e-10 Final line search alpha, max atom move = 1 1.68655e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64597 | 0.64597 | 0.64597 | 0.0 | 84.34 Neigh | 0.029826 | 0.029826 | 0.029826 | 0.0 | 3.89 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.87 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.09 Other | | 0.0673 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 50 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 : 636174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636174 -380.38726 -380.38726 -71.569226 157.82496 199.3814 -571.91404 -380.38726 0 636200 -380.38825 -380.38825 113.57338 107.79429 70.440254 162.4856 -380.38825 0 636300 -380.38842 -380.38842 -7.6373142 -10.548339 2.849123 -15.212726 -380.38842 0 636400 -380.38842 -380.38842 0.073766296 -1.0055259 0.58432436 0.64250046 -380.38842 0 636500 -380.38842 -380.38842 -1.0954372 -1.5834096 -1.2523684 -0.45053366 -380.38842 0 636600 -380.38842 -380.38842 -2.1424916e-05 0.014820835 -0.0062769581 -0.008608152 -380.38842 0 636700 -380.38842 -380.38842 -2.150504e-05 -1.0975088e-05 5.7789051e-06 -5.9318938e-05 -380.38842 0 636800 -380.38842 -380.38842 -8.9796568e-07 -8.3771744e-07 -9.6759063e-07 -8.8858896e-07 -380.38842 0 636881 -380.38842 -380.38842 1.1095609e-07 1.5159653e-08 2.0445839e-07 1.1325022e-07 -380.38842 0 Loop time of 0.902644 on 1 procs for 707 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387264068 -380.388419829 -380.388419829 Force two-norm initial, final = 0.555758 2.04972e-10 Force max component initial, final = 0.499606 1.78576e-10 Final line search alpha, max atom move = 1 1.78576e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7334 | 0.7334 | 0.7334 | 0.0 | 81.25 Neigh | 0.064745 | 0.064745 | 0.064745 | 0.0 | 7.17 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 2.98 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.09 Other | | 0.07663 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 636881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636881 -380.48209 -380.48209 -89.721461 9.877287 255.47756 -534.51923 -380.48209 0 636900 -380.48289 -380.48289 4.1185972 9.0948485 16.895769 -13.634826 -380.48289 0 637000 -380.48305 -380.48305 19.700853 31.35529 11.754524 15.992745 -380.48305 0 637100 -380.48305 -380.48305 0.5670565 0.40761808 1.7889371 -0.49538571 -380.48305 0 637200 -380.48305 -380.48305 -0.54007451 -0.40592116 -0.50291485 -0.71138753 -380.48305 0 637300 -380.48305 -380.48305 -0.0046623897 -0.091638826 -0.035003415 0.11265507 -380.48305 0 637400 -380.48305 -380.48305 -0.00068039262 0.060646663 -0.021281546 -0.041406295 -380.48305 0 637500 -380.48305 -380.48305 -0.023969459 -0.032386732 -0.02118743 -0.018334215 -380.48305 0 637600 -380.48305 -380.48305 -0.00017340862 -0.00036727677 -0.00042236764 0.00026941854 -380.48305 0 637621 -380.48305 -380.48305 -0.0014990483 -0.002402535 -0.0022164327 0.0001218229 -380.48305 0 Loop time of 0.989393 on 1 procs for 740 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 = -380.482088015 -380.483051463 -380.483051463 Force two-norm initial, final = 0.524613 2.86199e-06 Force max component initial, final = 0.466908 2.09838e-06 Final line search alpha, max atom move = 1 2.09838e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79614 | 0.79614 | 0.79614 | 0.0 | 80.47 Neigh | 0.077914 | 0.077914 | 0.077914 | 0.0 | 7.87 Comm | 0.029933 | 0.029933 | 0.029933 | 0.0 | 3.03 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.08434 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 132 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 : 637621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637621 -380.55302 -380.55302 -96.108644 -137.02629 300.39809 -451.69773 -380.55302 0 637700 -380.55373 -380.55373 -17.91743 -26.991924 -15.964106 -10.796259 -380.55373 0 637800 -380.55375 -380.55375 -0.56194824 -0.63514901 0.31590923 -1.3666049 -380.55375 0 637900 -380.55375 -380.55375 0.06770241 0.027036472 0.31228053 -0.13620977 -380.55375 0 638000 -380.55375 -380.55375 5.660255e-07 -0.00015009093 0.00015206649 -2.7748345e-07 -380.55375 0 638100 -380.55375 -380.55375 6.1811807e-07 7.7854952e-07 9.3794969e-07 1.37855e-07 -380.55375 0 638200 -380.55375 -380.55375 1.2303492e-08 1.0861893e-08 9.9987802e-09 1.6049804e-08 -380.55375 0 638243 -380.55375 -380.55375 5.8216844e-09 3.2110067e-09 4.7235496e-09 9.5304967e-09 -380.55375 0 Loop time of 0.783324 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553024662 -380.553750384 -380.553750384 Force two-norm initial, final = 0.494043 1.05148e-11 Force max component initial, final = 0.39453 8.32578e-12 Final line search alpha, max atom move = 1 8.32578e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65269 | 0.65269 | 0.65269 | 0.0 | 83.32 Neigh | 0.038627 | 0.038627 | 0.038627 | 0.0 | 4.93 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 2.91 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.09 Other | | 0.06837 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 638243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638243 -380.59866 -380.59866 -112.01041 -298.44981 304.07139 -341.65282 -380.59866 0 638300 -380.59914 -380.59914 6.6858996 20.657194 9.9360545 -10.53555 -380.59914 0 638400 -380.59914 -380.59914 1.474813 5.4802896 2.3479689 -3.4038195 -380.59914 0 638500 -380.59915 -380.59915 -3.9215105 -3.3801445 -4.2730014 -4.1113857 -380.59915 0 638600 -380.59915 -380.59915 -1.9374499 -4.1585029 -0.32125659 -1.3325902 -380.59915 0 638700 -380.59915 -380.59915 -0.0053679276 -0.0026196321 -0.0096077978 -0.0038763529 -380.59915 0 638800 -380.59915 -380.59915 0.00014464796 0.0001267963 0.00045184856 -0.00014470098 -380.59915 0 638900 -380.59915 -380.59915 2.4579568e-06 2.0519465e-06 2.7559343e-06 2.5659896e-06 -380.59915 0 638997 -380.59915 -380.59915 2.821996e-11 -2.5791193e-09 2.1048936e-09 5.5888556e-10 -380.59915 0 Loop time of 0.909761 on 1 procs for 754 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.598663008 -380.599147755 -380.599147755 Force two-norm initial, final = 0.480639 8.21605e-12 Force max component initial, final = 0.298388 2.29743e-12 Final line search alpha, max atom move = 1 2.29743e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77502 | 0.77502 | 0.77502 | 0.0 | 85.19 Neigh | 0.028431 | 0.028431 | 0.028431 | 0.0 | 3.13 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 2.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.07984 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 638997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638997 -380.61964 -380.61964 -144.74435 -459.76881 251.86114 -226.32538 -380.61964 0 639000 -380.61974 -380.61974 10.826903 46.187557 -27.023304 13.316455 -380.61974 0 639100 -380.61995 -380.61995 -4.9198412 -7.4833724 -8.373122 1.0969708 -380.61995 0 639200 -380.61996 -380.61996 -0.96678084 -3.2353659 -0.60966498 0.94468837 -380.61996 0 639300 -380.61996 -380.61996 -0.12404672 0.72642843 -0.37337583 -0.72519278 -380.61996 0 639400 -380.61996 -380.61996 -0.0018838387 0.32739522 -0.24873706 -0.084309677 -380.61996 0 639500 -380.61996 -380.61996 -0.0017986333 -0.0067546014 -0.0033534638 0.0047121653 -380.61996 0 639600 -380.61996 -380.61996 5.0707712e-05 5.9739813e-05 4.8014464e-05 4.4368859e-05 -380.61996 0 639657 -380.61996 -380.61996 -2.0894516e-08 -2.5695656e-07 -1.0204542e-06 1.2147272e-06 -380.61996 0 Loop time of 0.828881 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.619641965 -380.619957421 -380.619957421 Force two-norm initial, final = 0.501049 2.24535e-09 Force max component initial, final = 0.40151 1.06079e-09 Final line search alpha, max atom move = 1 1.06079e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70342 | 0.70342 | 0.70342 | 0.0 | 84.86 Neigh | 0.028214 | 0.028214 | 0.028214 | 0.0 | 3.40 Comm | 0.023356 | 0.023356 | 0.023356 | 0.0 | 2.82 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.07293 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 639657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639657 -380.61731 -380.61731 -128.7526 -514.99433 218.70504 -89.968493 -380.61731 0 639700 -380.61749 -380.61749 -0.43282981 4.8162348 -6.054292 -0.060432296 -380.61749 0 639800 -380.61749 -380.61749 -0.44714106 2.5474359 -3.1855751 -0.70328396 -380.61749 0 639900 -380.61749 -380.61749 -0.024936009 -0.95085907 1.2544467 -0.37839561 -380.61749 0 640000 -380.61749 -380.61749 0.15505662 0.037069277 0.26604531 0.16205527 -380.61749 0 640100 -380.61749 -380.61749 0.0023454552 0.0010578941 0.0070543987 -0.0010759271 -380.61749 0 640200 -380.61749 -380.61749 6.8586746e-06 9.3290995e-06 1.8578018e-05 -7.3310938e-06 -380.61749 0 640300 -380.61749 -380.61749 -1.1411794e-08 4.934523e-08 -1.1370201e-08 -7.2210412e-08 -380.61749 0 640400 -380.61749 -380.61749 -9.4783754e-10 -5.03866e-09 2.8217413e-09 -6.2659386e-10 -380.61749 0 640421 -380.61749 -380.61749 -4.9408781e-08 -7.1388698e-08 -1.2979566e-08 -6.3858079e-08 -380.61749 0 Loop time of 0.902638 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.617309037 -380.617488674 -380.617488674 Force two-norm initial, final = 0.49607 8.44672e-11 Force max component initial, final = 0.449689 6.23507e-11 Final line search alpha, max atom move = 1 6.23507e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78797 | 0.78797 | 0.78797 | 0.0 | 87.30 Neigh | 0.0071087 | 0.0071087 | 0.0071087 | 0.0 | 0.79 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 2.71 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.10 Other | | 0.08205 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 640421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640421 -380.59216 -380.59216 -46.574537 -441.04652 230.90709 70.415814 -380.59216 0 640500 -380.59226 -380.59226 -1.8159674 -4.0889246 1.3896102 -2.7485878 -380.59226 0 640600 -380.59226 -380.59226 -0.4300692 -1.3223042 0.2884921 -0.2563955 -380.59226 0 640700 -380.59226 -380.59226 -0.20784206 -0.096848289 -0.28317881 -0.24349907 -380.59226 0 640800 -380.59226 -380.59226 0.014937244 -0.045892154 0.0063249115 0.084378974 -380.59226 0 640899 -380.59226 -380.59226 0.012928087 0.018077824 0.012139872 0.0085665658 -380.59226 0 Loop time of 0.586629 on 1 procs for 478 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 = -380.592155922 -380.59226449 -380.59226449 Force two-norm initial, final = 0.439359 2.04674e-05 Force max component initial, final = 0.385083 1.57883e-05 Final line search alpha, max atom move = 1 1.57883e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50861 | 0.50861 | 0.50861 | 0.0 | 86.70 Neigh | 0.007602 | 0.007602 | 0.007602 | 0.0 | 1.30 Comm | 0.016133 | 0.016133 | 0.016133 | 0.0 | 2.75 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.05362 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640899 -380.54539 -380.54539 71.476816 -296.09556 259.20069 251.32532 -380.54539 0 640900 -380.54545 -380.54545 -132.54945 -167.72781 -73.908961 -156.01158 -380.54545 0 641000 -380.54557 -380.54557 -3.8656577 -6.9389418 -9.5236536 4.8656222 -380.54557 0 641100 -380.54558 -380.54558 0.95717261 -0.0392957 1.3613343 1.5494793 -380.54558 0 641200 -380.54558 -380.54558 1.3775775 1.0041724 1.8503321 1.2782279 -380.54558 0 641300 -380.54558 -380.54558 -0.021075138 -0.034374757 0.018027465 -0.046878122 -380.54558 0 641400 -380.54558 -380.54558 -4.1512212e-05 0.00018455359 -0.00040430354 9.5213314e-05 -380.54558 0 641500 -380.54558 -380.54558 -6.0309409e-07 3.4996974e-07 -1.5890762e-06 -5.7017584e-07 -380.54558 0 641594 -380.54558 -380.54558 3.6227107e-09 -1.1459167e-08 6.6173269e-09 1.5709972e-08 -380.54558 0 Loop time of 0.85199 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.545387792 -380.545577508 -380.545577508 Force two-norm initial, final = 0.408898 1.99514e-11 Force max component initial, final = 0.258516 1.37151e-11 Final line search alpha, max atom move = 1 1.37151e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72347 | 0.72347 | 0.72347 | 0.0 | 84.91 Neigh | 0.02683 | 0.02683 | 0.02683 | 0.0 | 3.15 Comm | 0.024265 | 0.024265 | 0.024265 | 0.0 | 2.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.07644 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 641594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641594 -380.48143 -380.48143 182.69251 -173.48994 270.27383 451.29363 -380.48143 0 641600 -380.4818 -380.4818 116.10117 181.96823 -16.033518 182.36879 -380.4818 0 641700 -380.482 -380.482 -3.8388074 -9.9094483 0.99080523 -2.5977791 -380.482 0 641800 -380.48201 -380.48201 -2.9407992 -4.2584442 -4.7132488 0.14929524 -380.48201 0 641900 -380.48201 -380.48201 1.6572858 1.5108643 1.9562278 1.5047653 -380.48201 0 642000 -380.48201 -380.48201 0.0091260076 -0.03457776 0.13676081 -0.074805027 -380.48201 0 642100 -380.48201 -380.48201 0.05154976 0.046658797 0.062412014 0.04557847 -380.48201 0 642200 -380.48201 -380.48201 2.0253001e-05 -8.2725426e-05 -1.9706393e-05 0.00016319082 -380.48201 0 642300 -380.48201 -380.48201 -3.4292984e-05 -3.2496194e-05 -3.2880371e-05 -3.7502386e-05 -380.48201 0 642400 -380.48201 -380.48201 1.0752222e-08 1.5556267e-08 9.7063159e-09 6.9940845e-09 -380.48201 0 642500 -380.48201 -380.48201 -5.2631445e-10 -2.1235092e-11 -4.4497493e-11 -1.5132108e-09 -380.48201 0 642507 -380.48201 -380.48201 3.6994121e-09 3.3738269e-09 3.8831398e-09 3.8412696e-09 -380.48201 0 Loop time of 1.10384 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.481430705 -380.482011887 -380.482011887 Force two-norm initial, final = 0.489324 5.83169e-12 Force max component initial, final = 0.394033 3.39041e-12 Final line search alpha, max atom move = 1 3.39041e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94606 | 0.94606 | 0.94606 | 0.0 | 85.71 Neigh | 0.026465 | 0.026465 | 0.026465 | 0.0 | 2.40 Comm | 0.030889 | 0.030889 | 0.030889 | 0.0 | 2.80 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.10 Other | | 0.09913 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 642507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642507 -380.40849 -380.40849 228.44613 -165.72831 247.35752 603.70918 -380.40849 0 642600 -380.40968 -380.40968 -1.3435381 -3.4967667 0.96845895 -1.5023066 -380.40968 0 642700 -380.40968 -380.40968 -0.10607225 -0.063981981 0.90643071 -1.1606655 -380.40968 0 642800 -380.40968 -380.40968 -0.67367071 -0.60372869 -0.52718971 -0.89009374 -380.40968 0 642900 -380.40968 -380.40968 -0.011207488 -0.0048206017 -0.011403387 -0.017398474 -380.40968 0 643000 -380.40968 -380.40968 -0.0016554472 0.0091090474 -0.0041318354 -0.0099435535 -380.40968 0 643028 -380.40968 -380.40968 -0.0047435287 -0.01116768 -0.00063993651 -0.0024229696 -380.40968 0 Loop time of 0.644459 on 1 procs for 521 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 = -380.408494181 -380.409682775 -380.409682775 Force two-norm initial, final = 0.598571 1.0129e-05 Force max component initial, final = 0.527171 9.75504e-06 Final line search alpha, max atom move = 1 9.75504e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5354 | 0.5354 | 0.5354 | 0.0 | 83.08 Neigh | 0.033417 | 0.033417 | 0.033417 | 0.0 | 5.19 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 2.90 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05624 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 643028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643028 -380.33624 -380.33624 215.91795 -198.50266 214.88761 631.36891 -380.33624 0 643100 -380.33765 -380.33765 -6.022148 2.4207958 -14.049619 -6.4376205 -380.33765 0 643200 -380.33767 -380.33767 0.59893051 -2.4713912 1.4433278 2.824855 -380.33767 0 643300 -380.33767 -380.33767 -0.031802061 -0.026474994 -0.017355863 -0.051575327 -380.33767 0 643305 -380.33767 -380.33767 0.08235649 0.099139216 0.02163783 0.12629242 -380.33767 0 Loop time of 0.370855 on 1 procs for 277 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 = -380.33624371 -380.337671078 -380.337671078 Force two-norm initial, final = 0.620342 0.000147012 Force max component initial, final = 0.551407 0.000110284 Final line search alpha, max atom move = 1 0.000110284 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28827 | 0.28827 | 0.28827 | 0.0 | 77.73 Neigh | 0.040068 | 0.040068 | 0.040068 | 0.0 | 10.80 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 3.20 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.09 Other | | 0.03025 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 69 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 : 643305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643305 -380.27219 -380.27219 116.13895 -336.87448 167.04462 518.24672 -380.27219 0 643400 -380.27319 -380.27319 -10.709321 -7.3758434 -8.681077 -16.071044 -380.27319 0 643500 -380.2732 -380.2732 1.8482451 1.4818622 0.56565735 3.4972159 -380.2732 0 643600 -380.27321 -380.27321 -1.1292913 -1.9560618 -0.84398576 -0.58782643 -380.27321 0 643700 -380.27321 -380.27321 -0.016396032 -0.099443981 0.05090245 -0.00064656416 -380.27321 0 643774 -380.27321 -380.27321 -5.5584106e-05 0.00082863563 -0.00075548911 -0.00023989884 -380.27321 0 Loop time of 0.600885 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272185344 -380.273205096 -380.273205096 Force two-norm initial, final = 0.56858 1.26045e-06 Force max component initial, final = 0.45268 7.24028e-07 Final line search alpha, max atom move = 1 7.24028e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47863 | 0.47863 | 0.47863 | 0.0 | 79.65 Neigh | 0.052841 | 0.052841 | 0.052841 | 0.0 | 8.79 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 3.08 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.05023 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 643774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643774 -380.22067 -380.22067 17.342125 -396.37938 105.21936 343.18639 -380.22067 0 643800 -380.2211 -380.2211 -17.400883 19.884774 -40.825045 -31.262379 -380.2211 0 643900 -380.22115 -380.22115 0.63365013 4.4132404 -1.7330225 -0.77926751 -380.22115 0 644000 -380.22115 -380.22115 0.091762306 0.65313787 -1.4827557 1.1049047 -380.22115 0 644100 -380.22115 -380.22115 -0.1907427 -0.11456547 -0.19554887 -0.26211377 -380.22115 0 644200 -380.22115 -380.22115 0.13377921 0.085510939 0.068302885 0.24752381 -380.22115 0 644300 -380.22115 -380.22115 -0.00097788699 -0.00071776684 -0.00078428062 -0.0014316135 -380.22115 0 644400 -380.22115 -380.22115 0.00020142663 -0.00021756103 0.00038596292 0.000435878 -380.22115 0 644500 -380.22115 -380.22115 3.5337081e-06 3.5754227e-06 3.3157953e-06 3.7099064e-06 -380.22115 0 644600 -380.22115 -380.22115 4.1335151e-08 4.9840623e-08 3.3723567e-08 4.0441264e-08 -380.22115 0 644652 -380.22115 -380.22115 1.2629094e-09 -2.3934411e-09 9.119436e-09 -2.9372666e-09 -380.22115 0 Loop time of 1.07618 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 = -380.220666222 -380.221146954 -380.221146954 Force two-norm initial, final = 0.471906 1.07274e-11 Force max component initial, final = 0.346262 7.96599e-12 Final line search alpha, max atom move = 1 7.96599e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91706 | 0.91706 | 0.91706 | 0.0 | 85.21 Neigh | 0.029199 | 0.029199 | 0.029199 | 0.0 | 2.71 Comm | 0.030725 | 0.030725 | 0.030725 | 0.0 | 2.85 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.10 Other | | 0.09792 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644652 -380.1873 -380.1873 -23.008502 -267.08418 40.440565 157.61811 -380.1873 0 644700 -380.18743 -380.18743 13.507189 8.7932857 4.9288431 26.799439 -380.18743 0 644800 -380.18743 -380.18743 -2.0698856 -1.5463833 -1.5197143 -3.1435591 -380.18743 0 644900 -380.18743 -380.18743 0.083627514 0.097830792 0.22469582 -0.071644067 -380.18743 0 645000 -380.18743 -380.18743 0.0069428057 -0.0018567761 -0.023701604 0.046386797 -380.18743 0 645100 -380.18743 -380.18743 -8.6612196e-09 5.7810435e-08 -4.0289058e-08 -4.3505037e-08 -380.18743 0 645125 -380.18743 -380.18743 7.6579188e-07 1.7639908e-06 -4.9768064e-07 1.0310655e-06 -380.18743 0 Loop time of 0.594384 on 1 procs for 473 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.187303693 -380.187431977 -380.187431977 Force two-norm initial, final = 0.275209 1.8481e-09 Force max component initial, final = 0.23332 1.54121e-09 Final line search alpha, max atom move = 1 1.54121e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50501 | 0.50501 | 0.50501 | 0.0 | 84.96 Neigh | 0.017277 | 0.017277 | 0.017277 | 0.0 | 2.91 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 2.84 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.09 Other | | 0.05457 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645125 -380.17678 -380.17678 -40.110273 -65.630874 -25.015551 -29.684396 -380.17678 0 645200 -380.17679 -380.17679 8.8115093 11.576318 8.284594 6.5736155 -380.17679 0 645300 -380.1768 -380.1768 -1.4494304 -1.1994314 -0.6138516 -2.5350082 -380.1768 0 645400 -380.1768 -380.1768 0.13210247 0.50904712 0.78765591 -0.90039563 -380.1768 0 645500 -380.1768 -380.1768 -0.00023013058 -0.035060713 0.018357843 0.016012478 -380.1768 0 645600 -380.1768 -380.1768 -2.2792559e-05 -0.00011674598 -0.00010396015 0.00015232846 -380.1768 0 645700 -380.1768 -380.1768 -6.1270336e-07 -5.5163436e-07 -3.6702872e-07 -9.1944701e-07 -380.1768 0 645757 -380.1768 -380.1768 -2.5421309e-09 -1.4815378e-08 4.4643343e-09 2.7246513e-09 -380.1768 0 Loop time of 0.731628 on 1 procs for 632 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.176775596 -380.176796182 -380.176796182 Force two-norm initial, final = 0.0678793 1.67034e-11 Force max component initial, final = 0.0573333 1.29423e-11 Final line search alpha, max atom move = 1 1.29423e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63425 | 0.63425 | 0.63425 | 0.0 | 86.69 Neigh | 0.0089993 | 0.0089993 | 0.0089993 | 0.0 | 1.23 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 2.77 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.11 Other | | 0.06716 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645757 -380.19014 -380.19014 -50.481514 137.10201 -87.848658 -200.6979 -380.19014 0 645800 -380.19031 -380.19031 8.1104487 11.250875 9.8485135 3.231958 -380.19031 0 645900 -380.19032 -380.19032 0.35838098 -1.0652424 -0.41001032 2.5503957 -380.19032 0 646000 -380.19032 -380.19032 0.19949755 0.66330625 0.46131069 -0.5261243 -380.19032 0 646100 -380.19032 -380.19032 -0.76864049 -1.1566717 -0.25558753 -0.8936622 -380.19032 0 646200 -380.19032 -380.19032 -0.0033955679 0.012983685 0.025461964 -0.048632353 -380.19032 0 646300 -380.19032 -380.19032 -0.00020630002 -0.0021427753 0.00072414314 0.00079973207 -380.19032 0 646400 -380.19032 -380.19032 -2.0231754e-07 -3.5546063e-06 6.6781998e-07 2.2798337e-06 -380.19032 0 646500 -380.19032 -380.19032 2.5555322e-07 2.0061445e-07 3.0873831e-07 2.5730691e-07 -380.19032 0 646576 -380.19032 -380.19032 -1.3616156e-09 2.9179337e-10 -5.6353488e-10 -3.8131052e-09 -380.19032 0 Loop time of 0.986171 on 1 procs for 819 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.190141996 -380.190322191 -380.190322191 Force two-norm initial, final = 0.229482 3.86862e-12 Force max component initial, final = 0.175319 3.33109e-12 Final line search alpha, max atom move = 1 3.33109e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85337 | 0.85337 | 0.85337 | 0.0 | 86.53 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 1.26 Comm | 0.027593 | 0.027593 | 0.027593 | 0.0 | 2.80 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.10 Other | | 0.09161 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646576 -380.22489 -380.22489 -82.560449 260.6485 -148.71453 -359.61533 -380.22489 0 646600 -380.2254 -380.2254 -57.50411 -37.84999 -12.553421 -122.10892 -380.2254 0 646700 -380.22546 -380.22546 0.9188442 2.5825229 -2.2527939 2.4268035 -380.22546 0 646800 -380.22546 -380.22546 0.59434125 -0.34402663 1.5154975 0.61155292 -380.22546 0 646900 -380.22546 -380.22546 0.77495414 -0.27124839 1.4805065 1.1156043 -380.22546 0 647000 -380.22546 -380.22546 0.13014222 0.18126934 0.81742716 -0.60826983 -380.22546 0 647100 -380.22546 -380.22546 -0.031954278 -0.049031008 0.33273928 -0.3795711 -380.22546 0 647200 -380.22546 -380.22546 -0.0067995439 -0.0026861808 0.0010511592 -0.01876361 -380.22546 0 647236 -380.22546 -380.22546 0.0074224263 0.088831001 0.0043703892 -0.070934112 -380.22546 0 Loop time of 0.818174 on 1 procs for 660 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.224892891 -380.225461848 -380.225461848 Force two-norm initial, final = 0.41563 0.000100508 Force max component initial, final = 0.314125 7.75747e-05 Final line search alpha, max atom move = 1 7.75747e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.697 | 0.697 | 0.697 | 0.0 | 85.19 Neigh | 0.020993 | 0.020993 | 0.020993 | 0.0 | 2.57 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 2.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.07599 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 647236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647236 -380.27733 -380.27733 -173.28889 201.90446 -207.66707 -514.10405 -380.27733 0 647300 -380.27844 -380.27844 19.894771 35.352227 23.207702 1.1243826 -380.27844 0 647400 -380.27848 -380.27848 -0.58486049 1.1410395 -1.3473046 -1.5483164 -380.27848 0 647498 -380.27848 -380.27848 -0.16484891 -0.16341169 -0.20622963 -0.12490542 -380.27848 0 Loop time of 0.37762 on 1 procs for 262 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 = -380.277334425 -380.278484099 -380.278484099 Force two-norm initial, final = 0.526331 0.000255393 Force max component initial, final = 0.449032 0.000180106 Final line search alpha, max atom move = 1 0.000180106 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28145 | 0.28145 | 0.28145 | 0.0 | 74.53 Neigh | 0.052506 | 0.052506 | 0.052506 | 0.0 | 13.90 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 3.31 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.08 Other | | 0.03081 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647498 -380.3433 -380.3433 -224.43525 158.918 -254.29979 -577.92395 -380.3433 0 647500 -380.34341 -380.34341 -39.882802 -69.905159 -72.071629 22.328383 -380.34341 0 647600 -380.34468 -380.34468 -19.499746 -12.49647 -27.622722 -18.380045 -380.34468 0 647700 -380.34469 -380.34469 -4.8870291 -2.3398584 -9.7392391 -2.5819898 -380.34469 0 647800 -380.34469 -380.34469 -0.89654008 -0.66939331 -1.5987459 -0.42148105 -380.34469 0 647900 -380.34469 -380.34469 0.0013495912 -0.0004585105 -0.0013295999 0.0058368841 -380.34469 0 648000 -380.34469 -380.34469 4.6569765e-06 2.4223921e-05 3.8834833e-05 -4.9087825e-05 -380.34469 0 648100 -380.34469 -380.34469 -9.9314152e-08 -1.2362823e-07 -1.2367543e-07 -5.0638795e-08 -380.34469 0 648155 -380.34469 -380.34469 1.9593137e-09 3.7135081e-09 4.0419138e-10 1.7602417e-09 -380.34469 0 Loop time of 0.804585 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.343302756 -380.344688239 -380.344688239 Force two-norm initial, final = 0.581077 4.07966e-12 Force max component initial, final = 0.504693 3.24183e-12 Final line search alpha, max atom move = 1 3.24183e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67378 | 0.67378 | 0.67378 | 0.0 | 83.74 Neigh | 0.033173 | 0.033173 | 0.033173 | 0.0 | 4.12 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 2.96 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.07287 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648155 -380.41383 -380.41383 -193.09287 205.17097 -294.35333 -490.09624 -380.41383 0 648200 -380.41469 -380.41469 1.5098624 2.9470541 -9.574597 11.15713 -380.41469 0 648300 -380.41476 -380.41476 0.5004614 0.16680349 1.1317716 0.2028091 -380.41476 0 648400 -380.41476 -380.41476 0.50234156 -0.61927008 -1.0161544 3.1424492 -380.41476 0 648500 -380.41476 -380.41476 0.037118852 0.36643856 0.053738931 -0.30882094 -380.41476 0 648600 -380.41476 -380.41476 0.00069530176 0.00090011597 0.0012979454 -0.00011215606 -380.41476 0 648700 -380.41476 -380.41476 1.2990779e-06 6.2053274e-05 1.6954596e-05 -7.5110636e-05 -380.41476 0 648800 -380.41476 -380.41476 2.7593084e-09 -4.4231057e-09 1.8599722e-08 -5.8986916e-09 -380.41476 0 648900 -380.41476 -380.41476 -5.336503e-09 -4.3167922e-09 -1.9744387e-09 -9.7182781e-09 -380.41476 0 648903 -380.41476 -380.41476 -2.1358676e-09 5.9125256e-09 -8.8292612e-10 -1.1437202e-08 -380.41476 0 Loop time of 0.902825 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413832018 -380.414759484 -380.414759484 Force two-norm initial, final = 0.53943 1.14999e-11 Force max component initial, final = 0.427913 9.98677e-12 Final line search alpha, max atom move = 1 9.98677e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75794 | 0.75794 | 0.75794 | 0.0 | 83.95 Neigh | 0.034461 | 0.034461 | 0.034461 | 0.0 | 3.82 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 2.94 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.08281 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 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 : 648903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648903 -380.47712 -380.47712 -102.87711 298.2714 -318.73459 -288.16814 -380.47712 0 649000 -380.47745 -380.47745 4.7967493 8.1461645 4.0477212 2.1963621 -380.47745 0 649100 -380.47745 -380.47745 -0.47152382 1.7890817 0.55935413 -3.7630073 -380.47745 0 649200 -380.47745 -380.47745 -0.53431506 -0.14531715 -0.87464221 -0.58298584 -380.47745 0 649300 -380.47745 -380.47745 -0.1882841 -0.25575374 -0.15757437 -0.15152417 -380.47745 0 649400 -380.47745 -380.47745 -0.042339251 -0.14333022 0.10394751 -0.08763505 -380.47745 0 649500 -380.47745 -380.47745 -0.0029561838 -0.020083353 0.00070051916 0.010514282 -380.47745 0 649600 -380.47745 -380.47745 -0.0046177119 -0.0048876798 -0.0019778931 -0.0069875628 -380.47745 0 649700 -380.47745 -380.47745 1.0885651e-07 1.4792029e-07 3.205545e-08 1.465938e-07 -380.47745 0 649800 -380.47745 -380.47745 -2.3841707e-08 -2.8633381e-08 -1.5978373e-08 -2.6913368e-08 -380.47745 0 649885 -380.47745 -380.47745 9.9829862e-10 -4.7540482e-09 1.670848e-09 6.0780961e-09 -380.47745 0 Loop time of 1.15057 on 1 procs for 982 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.477117871 -380.477447968 -380.477447968 Force two-norm initial, final = 0.459597 7.96459e-12 Force max component initial, final = 0.278252 5.3064e-12 Final line search alpha, max atom move = 1 5.3064e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97511 | 0.97511 | 0.97511 | 0.0 | 84.75 Neigh | 0.035192 | 0.035192 | 0.035192 | 0.0 | 3.06 Comm | 0.033407 | 0.033407 | 0.033407 | 0.0 | 2.90 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.10 Other | | 0.1056 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649885 -380.52288 -380.52288 23.776216 458.70971 -304.31157 -83.06949 -380.52288 0 649900 -380.523 -380.523 -0.010647862 -7.5859284 5.9494085 1.6045764 -380.523 0 650000 -380.52301 -380.52301 1.8881396 2.5817864 -2.379597 5.4622294 -380.52301 0 650100 -380.52301 -380.52301 0.46120182 0.338151 0.6032719 0.44218258 -380.52301 0 650200 -380.52301 -380.52301 0.05233257 0.064457856 0.04067762 0.051862235 -380.52301 0 650300 -380.52301 -380.52301 2.9717585e-05 3.4913219e-05 1.1082735e-05 4.3156801e-05 -380.52301 0 650400 -380.52301 -380.52301 6.3093941e-08 -1.7402869e-07 -9.5193997e-08 4.5850451e-07 -380.52301 0 650500 -380.52301 -380.52301 9.4485546e-10 1.7647395e-09 -2.0176248e-09 3.0874517e-09 -380.52301 0 650530 -380.52301 -380.52301 -1.3698539e-09 2.9658935e-09 -3.6202138e-10 -6.7134339e-09 -380.52301 0 Loop time of 0.774571 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.522879176 -380.523010012 -380.523010012 Force two-norm initial, final = 0.486181 6.78782e-12 Force max component initial, final = 0.400419 5.86074e-12 Final line search alpha, max atom move = 1 5.86074e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6637 | 0.6637 | 0.6637 | 0.0 | 85.69 Neigh | 0.014933 | 0.014933 | 0.014933 | 0.0 | 1.93 Comm | 0.022359 | 0.022359 | 0.022359 | 0.0 | 2.89 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.07263 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650530 -380.54591 -380.54591 131.5067 580.48122 -274.39174 88.430632 -380.54591 0 650600 -380.5461 -380.5461 9.5298542 9.8774173 10.521842 8.190303 -380.5461 0 650700 -380.5461 -380.5461 0.60733837 -0.57267328 0.52506729 1.8696211 -380.5461 0 650800 -380.5461 -380.5461 0.21602459 0.7713934 -0.8736789 0.75035926 -380.5461 0 650900 -380.5461 -380.5461 -0.0071870248 -0.021680022 0.11200919 -0.11189024 -380.5461 0 651000 -380.5461 -380.5461 -0.0015460703 -0.001572015 -0.0020901087 -0.00097608735 -380.5461 0 651100 -380.5461 -380.5461 1.0149189e-05 1.0841404e-05 -4.8503319e-06 2.4456495e-05 -380.5461 0 651200 -380.5461 -380.5461 1.6620097e-09 -9.3189077e-09 -2.4187832e-08 3.8492769e-08 -380.5461 0 651300 -380.5461 -380.5461 -7.1442268e-09 -1.3576988e-08 -2.2528473e-09 -5.6028445e-09 -380.5461 0 651310 -380.5461 -380.5461 -3.9167054e-10 1.9869301e-10 4.284517e-10 -1.8021563e-09 -380.5461 0 Loop time of 0.917063 on 1 procs for 780 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 = -380.54591349 -380.546102778 -380.546102778 Force two-norm initial, final = 0.566485 3.03895e-12 Force max component initial, final = 0.506723 1.57331e-12 Final line search alpha, max atom move = 1 1.57331e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78763 | 0.78763 | 0.78763 | 0.0 | 85.89 Neigh | 0.015374 | 0.015374 | 0.015374 | 0.0 | 1.68 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 2.84 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.0869 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651310 -380.5448 -380.5448 186.90027 598.76798 -264.12765 226.06049 -380.5448 0 651400 -380.54514 -380.54514 -9.8815448 -13.067072 -6.1485759 -10.428987 -380.54514 0 651500 -380.54514 -380.54514 -0.038619607 0.059700989 -0.20609196 0.030532151 -380.54514 0 651600 -380.54514 -380.54514 -0.001353704 -0.0031741533 -0.0012115827 0.00032462416 -380.54514 0 651700 -380.54514 -380.54514 -0.00045454578 -0.00083049739 -0.00087921909 0.00034607914 -380.54514 0 651800 -380.54514 -380.54514 2.6713281e-08 1.0709767e-07 1.778177e-08 -4.4739591e-08 -380.54514 0 651814 -380.54514 -380.54514 2.7886475e-08 3.9604165e-08 4.8528732e-08 -4.4734714e-09 -380.54514 0 Loop time of 0.606407 on 1 procs for 504 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 = -380.544803169 -380.545138926 -380.545138926 Force two-norm initial, final = 0.606244 5.9726e-11 Force max component initial, final = 0.522734 4.23846e-11 Final line search alpha, max atom move = 1 4.23846e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50632 | 0.50632 | 0.50632 | 0.0 | 83.50 Neigh | 0.025126 | 0.025126 | 0.025126 | 0.0 | 4.14 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 2.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.05633 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651814 -380.51941 -380.51941 164.96565 482.91017 -297.84919 309.83598 -380.51941 0 651900 -380.51986 -380.51986 -9.2332404 -9.9204561 -3.4796429 -14.299622 -380.51986 0 652000 -380.51986 -380.51986 -0.0036029494 0.015452461 0.060844404 -0.087105714 -380.51986 0 652100 -380.51986 -380.51986 2.947486e-05 0.00071681526 0.0034458078 -0.0040741985 -380.51986 0 652200 -380.51986 -380.51986 -4.4666341e-06 -0.00010011076 3.9349337e-05 4.7361524e-05 -380.51986 0 652232 -380.51986 -380.51986 -4.0743923e-07 -4.2476359e-07 -2.789731e-07 -5.1858098e-07 -380.51986 0 Loop time of 0.49901 on 1 procs for 418 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.51941038 -380.51985916 -380.51985916 Force two-norm initial, final = 0.567181 7.75007e-10 Force max component initial, final = 0.421647 4.52789e-10 Final line search alpha, max atom move = 1 4.52789e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42125 | 0.42125 | 0.42125 | 0.0 | 84.42 Neigh | 0.015669 | 0.015669 | 0.015669 | 0.0 | 3.14 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 2.99 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.04662 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652232 -380.46951 -380.46951 108.83113 294.03258 -327.78911 360.24992 -380.46951 0 652300 -380.47002 -380.47002 -0.19531766 -7.6276871 0.31618968 6.7255445 -380.47002 0 652400 -380.47003 -380.47003 -3.9839087 -5.1480365 -3.3980019 -3.4056877 -380.47003 0 652500 -380.47003 -380.47003 -0.95342843 -0.62169725 0.6205979 -2.8591859 -380.47003 0 652600 -380.47003 -380.47003 0.48325376 0.094094326 0.67787235 0.67779459 -380.47003 0 652700 -380.47003 -380.47003 -0.002904492 -0.033341079 0.023824212 0.0008033908 -380.47003 0 652800 -380.47003 -380.47003 -0.0055907263 -0.013632466 -0.0020446158 -0.0010950969 -380.47003 0 652900 -380.47003 -380.47003 0.0024530432 0.0031137169 0.0019298134 0.0023155994 -380.47003 0 653000 -380.47003 -380.47003 2.0774323e-06 1.8205443e-06 2.3220094e-06 2.089743e-06 -380.47003 0 653058 -380.47003 -380.47003 1.1915346e-07 9.2706082e-08 -1.1687719e-07 3.816315e-07 -380.47003 0 Loop time of 0.928902 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469509004 -380.470032843 -380.470032843 Force two-norm initial, final = 0.500607 3.58655e-10 Force max component initial, final = 0.314589 3.33229e-10 Final line search alpha, max atom move = 1 3.33229e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79682 | 0.79682 | 0.79682 | 0.0 | 85.78 Neigh | 0.015782 | 0.015782 | 0.015782 | 0.0 | 1.70 Comm | 0.027108 | 0.027108 | 0.027108 | 0.0 | 2.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.10 Other | | 0.08805 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653058 -380.39608 -380.39608 77.846199 128.81159 -300.64749 405.3745 -380.39608 0 653100 -380.39666 -380.39666 23.939331 -11.945024 22.90596 60.857056 -380.39666 0 653200 -380.3967 -380.3967 0.2363095 -1.5311321 -2.6804327 4.9204933 -380.3967 0 653300 -380.3967 -380.3967 -0.9994754 -0.66399905 -2.5212387 0.18681158 -380.3967 0 653400 -380.3967 -380.3967 -0.22815805 -0.1665398 0.19920344 -0.7171378 -380.3967 0 653500 -380.3967 -380.3967 -0.038422811 -0.047215215 -0.037436977 -0.03061624 -380.3967 0 653600 -380.3967 -380.3967 -1.3986228e-07 5.0676532e-07 -1.2833111e-07 -7.9802105e-07 -380.3967 0 653700 -380.3967 -380.3967 1.1427709e-07 5.9264287e-07 -1.592307e-07 -9.0580885e-08 -380.3967 0 653779 -380.3967 -380.3967 1.9552336e-08 2.8627931e-08 3.2239469e-08 -2.2103909e-09 -380.3967 0 Loop time of 0.852747 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396076944 -380.396696974 -380.396696974 Force two-norm initial, final = 0.460349 3.83077e-11 Force max component initial, final = 0.35403 2.81645e-11 Final line search alpha, max atom move = 1 2.81645e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70781 | 0.70781 | 0.70781 | 0.0 | 83.00 Neigh | 0.039361 | 0.039361 | 0.039361 | 0.0 | 4.62 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 3.03 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.09 Other | | 0.07885 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653779 -380.30166 -380.30166 53.40283 -26.190416 -244.96902 431.36792 -380.30166 0 653800 -380.30225 -380.30225 4.0954808 -17.607676 42.591608 -12.69749 -380.30225 0 653900 -380.30236 -380.30236 3.6189861 21.79144 -11.253353 0.31887106 -380.30236 0 654000 -380.30236 -380.30236 -0.116579 -1.0346921 1.3832524 -0.69829731 -380.30236 0 654100 -380.30236 -380.30236 0.30753231 1.1860507 -0.6958283 0.43237452 -380.30236 0 654200 -380.30236 -380.30236 0.10271403 0.11312513 0.086276622 0.10874035 -380.30236 0 654300 -380.30236 -380.30236 0.00014443977 1.5737801e-05 0.00012256245 0.00029501904 -380.30236 0 654400 -380.30236 -380.30236 2.5956491e-07 -1.4094504e-06 -1.6755366e-07 2.3556988e-06 -380.30236 0 654482 -380.30236 -380.30236 1.0183309e-08 1.268427e-08 5.6659839e-09 1.2199672e-08 -380.30236 0 Loop time of 0.825494 on 1 procs for 703 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 = -380.301655174 -380.302361578 -380.302361578 Force two-norm initial, final = 0.441219 2.52667e-11 Force max component initial, final = 0.376762 1.10796e-11 Final line search alpha, max atom move = 1 1.10796e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66327 | 0.66327 | 0.66327 | 0.0 | 80.35 Neigh | 0.060444 | 0.060444 | 0.060444 | 0.0 | 7.32 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 3.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.07485 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 108 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 : 654482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654482 -380.18934 -380.18934 30.578678 -170.74181 -187.61491 450.09275 -380.18934 0 654500 -380.19011 -380.19011 14.373577 -0.73871671 19.788737 24.070712 -380.19011 0 654600 -380.19021 -380.19021 -0.28121545 -0.52089154 0.51290087 -0.83565567 -380.19021 0 654700 -380.19021 -380.19021 -0.0088778847 -0.0089771907 -0.0093673671 -0.0082890962 -380.19021 0 654800 -380.19021 -380.19021 -0.0001177146 4.0278648e-05 1.0038481e-05 -0.00040346093 -380.19021 0 654900 -380.19021 -380.19021 1.1662947e-08 9.7728375e-09 1.2845765e-08 1.2370238e-08 -380.19021 0 655000 -380.19021 -380.19021 -1.6394963e-09 -9.4433524e-09 8.6180186e-09 -4.0931552e-09 -380.19021 0 655028 -380.19021 -380.19021 -2.0715361e-09 -3.0843289e-09 -6.7112801e-10 -2.4591514e-09 -380.19021 0 Loop time of 0.643885 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.189336923 -380.19020638 -380.19020638 Force two-norm initial, final = 0.460985 3.84562e-12 Force max component initial, final = 0.393142 2.69455e-12 Final line search alpha, max atom move = 1 2.69455e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53724 | 0.53724 | 0.53724 | 0.0 | 83.44 Neigh | 0.0264 | 0.0264 | 0.0264 | 0.0 | 4.10 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 3.02 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.06004 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655028 -380.06251 -380.06251 5.7744943 -316.29213 -148.71691 482.33252 -380.06251 0 655100 -380.06376 -380.06376 -3.9133091 1.9290274 -7.9506346 -5.7183202 -380.06376 0 655200 -380.06377 -380.06377 0.042081476 0.48154555 -0.29605227 -0.059248848 -380.06377 0 655300 -380.06377 -380.06377 -0.033627024 0.21787082 -0.15088074 -0.16787115 -380.06377 0 655400 -380.06377 -380.06377 0.0063329683 0.16969199 -0.19433294 0.04363985 -380.06377 0 655500 -380.06377 -380.06377 -6.3466422e-06 -6.1983395e-06 -1.1535989e-05 -1.3055979e-06 -380.06377 0 655555 -380.06377 -380.06377 -4.7004238e-06 -7.1807555e-06 -3.3298602e-06 -3.5906555e-06 -380.06377 0 Loop time of 0.607796 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.062506537 -380.063768955 -380.063768955 Force two-norm initial, final = 0.533333 8.06371e-09 Force max component initial, final = 0.421324 6.27422e-09 Final line search alpha, max atom move = 1 6.27422e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50449 | 0.50449 | 0.50449 | 0.0 | 83.00 Neigh | 0.027547 | 0.027547 | 0.027547 | 0.0 | 4.53 Comm | 0.018484 | 0.018484 | 0.018484 | 0.0 | 3.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.05657 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655555 -379.92515 -379.92515 -17.060039 -445.80773 -122.27956 516.90717 -379.92515 0 655600 -379.92694 -379.92694 37.888234 37.250961 6.1320946 70.281647 -379.92694 0 655700 -379.92699 -379.92699 -9.613211 -10.996522 -11.210615 -6.6324955 -379.92699 0 655800 -379.927 -379.927 0.25104464 -1.2522026 -1.445061 3.4503975 -379.927 0 655900 -379.927 -379.927 0.70655669 1.439696 0.76609728 -0.086123194 -379.927 0 656000 -379.927 -379.927 -0.012333766 -0.025642123 -0.016010581 0.0046514059 -379.927 0 656100 -379.927 -379.927 -7.9148264e-07 -3.0294628e-07 -2.3075175e-05 2.1003673e-05 -379.927 0 656200 -379.927 -379.927 2.205653e-06 1.0915373e-06 1.1307421e-06 4.3946796e-06 -379.927 0 656300 -379.927 -379.927 -3.9675281e-09 -6.1625206e-09 1.0236772e-08 -1.5976836e-08 -379.927 0 656316 -379.927 -379.927 -5.791934e-09 -4.0500791e-09 -8.7445344e-09 -4.5811885e-09 -379.927 0 Loop time of 0.878338 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.925145973 -379.926997175 -379.926997175 Force two-norm initial, final = 0.622489 1.01968e-11 Force max component initial, final = 0.451547 7.63892e-12 Final line search alpha, max atom move = 1 7.63892e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73273 | 0.73273 | 0.73273 | 0.0 | 83.42 Neigh | 0.0362 | 0.0362 | 0.0362 | 0.0 | 4.12 Comm | 0.026556 | 0.026556 | 0.026556 | 0.0 | 3.02 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.10 Other | | 0.08183 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656316 -379.88337 -379.88337 0.21356929 16.812302 -158.979 142.80741 -379.88337 0 656400 -379.88353 -379.88353 0.018976809 2.0516778 -1.1743659 -0.82038151 -379.88353 0 656500 -379.88353 -379.88353 1.668995 0.91889528 3.3912197 0.69687007 -379.88353 0 656600 -379.88353 -379.88353 -0.1667604 0.4863828 -0.64827518 -0.33838881 -379.88353 0 656700 -379.88353 -379.88353 -0.029790719 -0.0040793653 0.044841102 -0.13013389 -379.88353 0 656800 -379.88353 -379.88353 0.00022148464 0.00022775909 0.0002730684 0.00016362644 -379.88353 0 656900 -379.88353 -379.88353 -1.7426896e-07 -5.1876612e-07 7.7761387e-08 -8.1802162e-08 -379.88353 0 657000 -379.88353 -379.88353 -2.8137525e-09 -1.443663e-09 -1.3828573e-09 -5.6147373e-09 -379.88353 0 657007 -379.88353 -379.88353 3.2509619e-09 2.4567795e-09 -1.8607751e-09 9.1568814e-09 -379.88353 0 Loop time of 0.786429 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.883370561 -379.883526265 -379.883526265 Force two-norm initial, final = 0.191515 1.14361e-11 Force max component initial, final = 0.138885 7.99896e-12 Final line search alpha, max atom move = 1 7.99896e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6753 | 0.6753 | 0.6753 | 0.0 | 85.87 Neigh | 0.009557 | 0.009557 | 0.009557 | 0.0 | 1.22 Comm | 0.023527 | 0.023527 | 0.023527 | 0.0 | 2.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.07709 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 657007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657007 -379.7322 -379.7322 28.729455 -412.37585 -80.074235 578.63845 -379.7322 0 657100 -379.73519 -379.73519 19.052471 46.201949 -1.7275161 12.682981 -379.73519 0 657200 -379.73523 -379.73523 0.57718809 0.82748695 5.0134569 -4.1093796 -379.73523 0 657300 -379.73523 -379.73523 2.9959569 3.2058766 2.1063194 3.6756748 -379.73523 0 657400 -379.73523 -379.73523 0.17049278 0.08567458 0.25821266 0.16759109 -379.73523 0 657500 -379.73523 -379.73523 0.04209633 -0.064093414 0.11749432 0.072888087 -379.73523 0 657600 -379.73523 -379.73523 0.0050998496 0.007301442 0.0068943883 0.0011037186 -379.73523 0 657700 -379.73523 -379.73523 0.0024273944 0.0026489308 -2.2727704e-05 0.0046559801 -379.73523 0 657746 -379.73523 -379.73523 2.9502269e-07 1.0212782e-06 5.5525709e-09 -1.4176267e-07 -379.73523 0 Loop time of 0.923838 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 = -379.732199917 -379.735229061 -379.735229061 Force two-norm initial, final = 0.649888 3.60441e-08 Force max component initial, final = 0.505514 9.32141e-09 Final line search alpha, max atom move = 1 9.32141e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74628 | 0.74628 | 0.74628 | 0.0 | 80.78 Neigh | 0.059625 | 0.059625 | 0.059625 | 0.0 | 6.45 Comm | 0.029711 | 0.029711 | 0.029711 | 0.0 | 3.22 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.11 Other | | 0.08709 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 657746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657746 -379.59072 -379.59072 96.30227 -300.08408 -1.938929 590.92982 -379.59072 0 657800 -379.5941 -379.5941 -4.0965103 -38.738055 1.9304293 24.518095 -379.5941 0 657900 -379.5942 -379.5942 1.0111315 10.496495 -4.5714707 -2.8916299 -379.5942 0 658000 -379.59422 -379.59422 -2.761729 -2.9586924 -6.8637192 1.5372246 -379.59422 0 658100 -379.59422 -379.59422 4.8818264 5.1006933 4.8023197 4.7424663 -379.59422 0 658200 -379.59422 -379.59422 0.00024355981 -0.00022000642 0.001006755 -5.6069196e-05 -379.59422 0 658300 -379.59422 -379.59422 -2.8644338e-06 -1.8913994e-06 8.7886287e-07 -7.580765e-06 -379.59422 0 658400 -379.59422 -379.59422 -1.5137253e-07 -8.7306687e-07 3.1993544e-07 9.9013829e-08 -379.59422 0 658500 -379.59422 -379.59422 1.6941344e-08 3.7634706e-08 -2.8566262e-08 4.1755588e-08 -379.59422 0 658566 -379.59422 -379.59422 3.1647843e-09 2.3683903e-09 4.0016942e-09 3.1242685e-09 -379.59422 0 Loop time of 0.996209 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.590720613 -379.594223004 -379.594223004 Force two-norm initial, final = 0.608703 5.88916e-12 Force max component initial, final = 0.516338 3.49713e-12 Final line search alpha, max atom move = 1 3.49713e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81495 | 0.81495 | 0.81495 | 0.0 | 81.80 Neigh | 0.055807 | 0.055807 | 0.055807 | 0.0 | 5.60 Comm | 0.031493 | 0.031493 | 0.031493 | 0.0 | 3.16 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.09284 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 102 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 : 658566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658566 -379.46559 -379.46559 163.10231 -184.653 65.359712 608.60022 -379.46559 0 658600 -379.46916 -379.46916 -39.600604 -130.49597 -56.369588 68.063747 -379.46916 0 658700 -379.46934 -379.46934 0.27373982 0.38995795 -0.02110797 0.45236948 -379.46934 0 658800 -379.46934 -379.46934 -1.7006929 -1.72876 -2.4928259 -0.8804929 -379.46934 0 658900 -379.46934 -379.46934 -0.63516743 -0.00071668633 -1.4057263 -0.49905933 -379.46934 0 659000 -379.46934 -379.46934 0.91489073 2.7793917 -1.8449625 1.810243 -379.46934 0 659100 -379.46934 -379.46934 0.072534345 0.11236183 0.013436201 0.091805007 -379.46934 0 659200 -379.46934 -379.46934 0.0030070739 0.0041911154 0.0047394671 9.0639163e-05 -379.46934 0 659300 -379.46934 -379.46934 0.00059299537 0.00053182542 0.00065487575 0.00059228495 -379.46934 0 659400 -379.46934 -379.46934 2.3610857e-08 -7.4833731e-08 -2.6700592e-08 1.7236689e-07 -379.46934 0 659429 -379.46934 -379.46934 -9.8349042e-08 -9.626473e-08 -1.5318604e-07 -4.5596351e-08 -379.46934 0 Loop time of 1.02035 on 1 procs for 863 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 = -379.465588944 -379.469344835 -379.469344835 Force two-norm initial, final = 0.588126 1.636e-10 Force max component initial, final = 0.531922 1.33921e-10 Final line search alpha, max atom move = 1 1.33921e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85396 | 0.85396 | 0.85396 | 0.0 | 83.69 Neigh | 0.036951 | 0.036951 | 0.036951 | 0.0 | 3.62 Comm | 0.031265 | 0.031265 | 0.031265 | 0.0 | 3.06 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.09692 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 65 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 : 659429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659429 -379.36415 -379.36415 206.05932 -117.13012 115.57833 619.72976 -379.36415 0 659500 -379.36775 -379.36775 -16.89761 1.3064756 -15.975485 -36.023821 -379.36775 0 659600 -379.36779 -379.36779 -0.46310862 0.11977732 1.5322871 -3.0413903 -379.36779 0 659700 -379.36779 -379.36779 0.34490916 1.2675457 1.7069519 -1.9397701 -379.36779 0 659800 -379.36779 -379.36779 -2.041688 -2.4139681 -1.3010595 -2.4100363 -379.36779 0 659900 -379.36779 -379.36779 -0.20687138 -0.45879957 0.23816766 -0.39998224 -379.36779 0 660000 -379.36779 -379.36779 -0.2911091 -0.39500612 -0.16432101 -0.31400017 -379.36779 0 660100 -379.36779 -379.36779 -0.0062777362 -0.0059305035 -0.012497678 -0.00040502693 -379.36779 0 660200 -379.36779 -379.36779 2.9960598e-05 -4.2675665e-05 0.0025930578 -0.0024605003 -379.36779 0 660300 -379.36779 -379.36779 -1.8574439e-06 -2.3092779e-06 -1.5306952e-06 -1.7323586e-06 -379.36779 0 660400 -379.36779 -379.36779 3.2851412e-08 2.9015682e-08 7.5379227e-08 -5.8406732e-09 -379.36779 0 660469 -379.36779 -379.36779 1.0197389e-09 1.5426604e-09 9.6945776e-10 5.4709862e-10 -379.36779 0 Loop time of 1.26519 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.364152288 -379.367793292 -379.367793292 Force two-norm initial, final = 0.584513 2.14615e-12 Force max component initial, final = 0.541854 1.34959e-12 Final line search alpha, max atom move = 1 1.34959e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 83.41 Neigh | 0.054083 | 0.054083 | 0.054083 | 0.0 | 4.27 Comm | 0.037563 | 0.037563 | 0.037563 | 0.0 | 2.97 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.10 Other | | 0.1168 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660469 -379.28952 -379.28952 170.46011 -204.29555 142.7636 572.91228 -379.28952 0 660500 -379.2918 -379.2918 -19.987564 -87.64774 -114.03523 141.72027 -379.2918 0 660600 -379.29218 -379.29218 21.021254 -8.6376791 23.926123 47.775319 -379.29218 0 660700 -379.29224 -379.29224 1.4684408 1.535725 -7.2106408 10.080238 -379.29224 0 660800 -379.29224 -379.29224 1.4621076 -2.2452587 1.8569769 4.7746045 -379.29224 0 660900 -379.29224 -379.29224 0.019874742 0.00023404718 0.066374497 -0.0069843188 -379.29224 0 661000 -379.29224 -379.29224 0.00016163988 0.0091932552 -0.0064530138 -0.0022553218 -379.29224 0 661100 -379.29224 -379.29224 -0.00043671047 0.0014371102 -0.00062377703 -0.0021234646 -379.29224 0 661200 -379.29224 -379.29224 -2.2740643e-08 3.626535e-07 -3.7043033e-07 -6.0445104e-08 -379.29224 0 661205 -379.29224 -379.29224 1.7761066e-06 2.4178227e-06 1.713162e-06 1.1973352e-06 -379.29224 0 Loop time of 1.01066 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.289517567 -379.292240547 -379.292240547 Force two-norm initial, final = 0.56132 2.81138e-09 Force max component initial, final = 0.501147 2.11622e-09 Final line search alpha, max atom move = 1 2.11622e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73929 | 0.73929 | 0.73929 | 0.0 | 73.15 Neigh | 0.15375 | 0.15375 | 0.15375 | 0.0 | 15.21 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 3.44 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.08179 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 266 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661205 -379.23831 -379.23831 75.815267 -364.98772 137.773 454.66052 -379.23831 0 661300 -379.23976 -379.23976 -0.38586659 2.5082062 1.6761471 -5.341953 -379.23976 0 661400 -379.23976 -379.23976 -1.8407574 -6.0295371 -0.29258053 0.79984544 -379.23976 0 661500 -379.23976 -379.23976 0.62310885 0.99911916 -0.98251478 1.8527222 -379.23976 0 661600 -379.23976 -379.23976 -0.13719269 -0.88920535 0.20131777 0.2763095 -379.23976 0 661700 -379.23976 -379.23976 -0.00055038237 0.0014963177 -0.0007636605 -0.0023838043 -379.23976 0 661800 -379.23976 -379.23976 -0.00012428213 0.0012003806 0.00027982468 -0.0018530517 -379.23976 0 661900 -379.23976 -379.23976 -7.2044407e-06 -5.179476e-07 1.0391394e-05 -3.1486768e-05 -379.23976 0 662000 -379.23976 -379.23976 -3.6519929e-09 1.1964996e-08 2.4551051e-08 -4.7472026e-08 -379.23976 0 662100 -379.23976 -379.23976 2.5188583e-08 -1.2023887e-08 4.2069791e-08 4.5519844e-08 -379.23976 0 662136 -379.23976 -379.23976 6.6474459e-09 9.0237855e-09 -1.4499513e-08 2.5418066e-08 -379.23976 0 Loop time of 1.10562 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.238313029 -379.239762228 -379.239762228 Force two-norm initial, final = 0.530401 2.75833e-11 Force max component initial, final = 0.397872 2.22403e-11 Final line search alpha, max atom move = 1 2.22403e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9394 | 0.9394 | 0.9394 | 0.0 | 84.97 Neigh | 0.031689 | 0.031689 | 0.031689 | 0.0 | 2.87 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 2.89 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.09 Other | | 0.1013 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 662136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662136 -379.20804 -379.20804 48.91005 -279.68557 93.800698 332.61502 -379.20804 0 662200 -379.20864 -379.20864 -1.1772053 -33.598816 10.15279 19.91441 -379.20864 0 662300 -379.2087 -379.2087 -4.5133673 -5.0880233 -4.1277318 -4.3243468 -379.2087 0 662400 -379.2087 -379.2087 0.68481656 0.73818387 1.5714122 -0.25514638 -379.2087 0 662500 -379.2087 -379.2087 -0.28173938 -0.1154822 -0.55128471 -0.17845125 -379.2087 0 662600 -379.2087 -379.2087 0.00012840415 -0.00091333646 0.0019351222 -0.0006365733 -379.2087 0 662700 -379.2087 -379.2087 -3.7003662e-06 -1.5494968e-06 -6.846268e-07 -8.8669751e-06 -379.2087 0 662800 -379.2087 -379.2087 -3.4268777e-07 -7.0137985e-07 -4.2493251e-07 9.8249061e-08 -379.2087 0 662900 -379.2087 -379.2087 2.2266592e-09 2.271324e-09 6.2404079e-09 -1.8317545e-09 -379.2087 0 662925 -379.2087 -379.2087 4.0263951e-09 1.5952509e-09 9.1781456e-09 1.3057889e-09 -379.2087 0 Loop time of 0.988262 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.208039162 -379.208701618 -379.208701618 Force two-norm initial, final = 0.392137 8.5531e-12 Force max component initial, final = 0.29115 8.03474e-12 Final line search alpha, max atom move = 1 8.03474e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82769 | 0.82769 | 0.82769 | 0.0 | 83.75 Neigh | 0.040771 | 0.040771 | 0.040771 | 0.0 | 4.13 Comm | 0.028929 | 0.028929 | 0.028929 | 0.0 | 2.93 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.10 Other | | 0.08972 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 662925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662925 -379.19949 -379.19949 45.221934 -62.521816 22.986924 175.2007 -379.19949 0 663000 -379.19964 -379.19964 -39.895129 -37.681855 -53.031972 -28.971559 -379.19964 0 663100 -379.19965 -379.19965 1.2785568 2.4977731 -4.4414229 5.7793202 -379.19965 0 663200 -379.19965 -379.19965 1.1969536 0.37901644 -2.2584713 5.4703158 -379.19965 0 663300 -379.19965 -379.19965 0.0024473719 -0.0060001533 -0.0024498235 0.015792092 -379.19965 0 663400 -379.19965 -379.19965 0.00016986936 0.00014969729 0.00019317746 0.00016673333 -379.19965 0 663457 -379.19965 -379.19965 -1.0504967e-07 2.2288757e-06 2.8143433e-06 -5.358368e-06 -379.19965 0 Loop time of 0.667694 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.199485445 -379.199654411 -379.199654411 Force two-norm initial, final = 0.165633 6.09331e-09 Force max component initial, final = 0.153387 4.69102e-09 Final line search alpha, max atom move = 1 4.69102e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53788 | 0.53788 | 0.53788 | 0.0 | 80.56 Neigh | 0.050156 | 0.050156 | 0.050156 | 0.0 | 7.51 Comm | 0.020409 | 0.020409 | 0.020409 | 0.0 | 3.06 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05853 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 663457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663457 -379.21266 -379.21266 34.860167 167.75816 -38.875293 -24.302365 -379.21266 0 663500 -379.21273 -379.21273 -10.424641 -24.517688 -1.1997733 -5.5564618 -379.21273 0 663600 -379.21273 -379.21273 -3.1306149 -3.6903312 -6.1104319 0.40891831 -379.21273 0 663700 -379.21274 -379.21274 -0.12497955 0.15775721 0.18116671 -0.71386257 -379.21274 0 663800 -379.21274 -379.21274 -2.0360141 -1.8674886 -2.5033355 -1.7372183 -379.21274 0 663900 -379.21274 -379.21274 -0.15539289 -0.21172858 -0.48831992 0.23386984 -379.21274 0 664000 -379.21274 -379.21274 -0.22945001 -0.21117091 -0.26701435 -0.21016478 -379.21274 0 664100 -379.21274 -379.21274 -0.086958304 -0.14987247 -0.0071249101 -0.10387753 -379.21274 0 664200 -379.21274 -379.21274 -0.0046157511 -0.0044780721 -0.0041682083 -0.0052009728 -379.21274 0 664300 -379.21274 -379.21274 3.1181606e-07 3.5806635e-06 2.1184945e-06 -4.7637099e-06 -379.21274 0 664400 -379.21274 -379.21274 -1.0257096e-10 1.3195798e-08 -1.9668532e-09 -1.1536657e-08 -379.21274 0 664458 -379.21274 -379.21274 5.2486267e-10 5.6418839e-10 5.0487736e-09 -4.038374e-09 -379.21274 0 Loop time of 1.19432 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212664845 -379.212736647 -379.212736647 Force two-norm initial, final = 0.153185 1.11593e-11 Force max component initial, final = 0.146885 4.42087e-12 Final line search alpha, max atom move = 1 4.42087e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 86.56 Neigh | 0.01672 | 0.01672 | 0.01672 | 0.0 | 1.40 Comm | 0.033025 | 0.033025 | 0.033025 | 0.0 | 2.77 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.10 Other | | 0.1095 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664458 -379.24689 -379.24689 -7.6593975 329.94035 -93.958099 -258.96044 -379.24689 0 664500 -379.24736 -379.24736 -85.537029 -71.356887 -89.877735 -95.376466 -379.24736 0 664600 -379.24741 -379.24741 3.5986345 2.9021885 5.073804 2.8199111 -379.24741 0 664700 -379.24741 -379.24741 -0.037532183 -1.2322955 -0.1577971 1.2774961 -379.24741 0 664800 -379.24741 -379.24741 -0.24338852 -0.90598966 -0.25417109 0.4299952 -379.24741 0 664900 -379.24741 -379.24741 -0.060719325 -0.08496909 -0.045634461 -0.051554424 -379.24741 0 665000 -379.24741 -379.24741 1.6989466e-05 0.00069024836 0.00020478584 -0.0008440658 -379.24741 0 665100 -379.24741 -379.24741 -3.9891324e-05 -8.3381322e-06 -9.7269944e-05 -1.4065896e-05 -379.24741 0 665200 -379.24741 -379.24741 -3.4435856e-08 -1.1085502e-06 2.2374984e-06 -1.2322558e-06 -379.24741 0 665300 -379.24741 -379.24741 2.4617663e-10 -2.0064413e-08 3.2024197e-08 -1.1221253e-08 -379.24741 0 665362 -379.24741 -379.24741 -2.3959887e-09 1.4581154e-09 -3.0275355e-09 -5.6185461e-09 -379.24741 0 Loop time of 1.09729 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246886632 -379.247414654 -379.247414654 Force two-norm initial, final = 0.379211 6.21677e-12 Force max component initial, final = 0.28889 4.92004e-12 Final line search alpha, max atom move = 1 4.92004e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93501 | 0.93501 | 0.93501 | 0.0 | 85.21 Neigh | 0.030752 | 0.030752 | 0.030752 | 0.0 | 2.80 Comm | 0.031037 | 0.031037 | 0.031037 | 0.0 | 2.83 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.10 Other | | 0.0992 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665362 -379.30229 -379.30229 -102.80421 324.60565 -122.13138 -510.8869 -379.30229 0 665400 -379.30392 -379.30392 -65.181754 -35.304897 -110.37145 -49.868912 -379.30392 0 665500 -379.30409 -379.30409 -14.30077 -16.874248 -12.209663 -13.818398 -379.30409 0 665600 -379.30409 -379.30409 1.8771972 -1.9218778 0.45784705 7.0956225 -379.30409 0 665700 -379.30409 -379.30409 0.088722357 1.8329565 0.48149566 -2.0482851 -379.30409 0 665800 -379.30409 -379.30409 0.085385986 0.059942374 -0.25028364 0.44649922 -379.30409 0 665900 -379.30409 -379.30409 0.007606271 0.0086740581 0.01433173 -0.00018697515 -379.30409 0 666000 -379.30409 -379.30409 0.0038981616 0.015158373 -0.0086103802 0.0051464922 -379.30409 0 666100 -379.30409 -379.30409 -0.00021300974 4.2728086e-05 4.4113448e-05 -0.00072587074 -379.30409 0 666183 -379.30409 -379.30409 2.1270708e-07 2.8801501e-07 -1.5582293e-08 3.6568852e-07 -379.30409 0 Loop time of 1.01853 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.302289847 -379.304092864 -379.304092864 Force two-norm initial, final = 0.547899 4.53157e-10 Force max component initial, final = 0.44727 3.20191e-10 Final line search alpha, max atom move = 1 3.20191e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85361 | 0.85361 | 0.85361 | 0.0 | 83.81 Neigh | 0.043941 | 0.043941 | 0.043941 | 0.0 | 4.31 Comm | 0.029632 | 0.029632 | 0.029632 | 0.0 | 2.91 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.10 Other | | 0.09009 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666183 -379.38353 -379.38353 -264.45477 99.204009 -122.67376 -769.89457 -379.38353 0 666200 -379.38672 -379.38672 -32.695524 -120.51102 209.08265 -186.65821 -379.38672 0 666300 -379.38767 -379.38767 5.4338734 9.6651438 -5.5242848 12.160761 -379.38767 0 666400 -379.38767 -379.38767 4.64556 5.2441155 3.4064356 5.286129 -379.38767 0 666500 -379.38768 -379.38768 -0.4519422 -0.94501985 -0.63045143 0.21964466 -379.38768 0 666600 -379.38768 -379.38768 -0.20561703 -0.20531754 -0.15294662 -0.25858694 -379.38768 0 666700 -379.38768 -379.38768 -0.0011589118 -0.0017170703 -0.0010902073 -0.0006694578 -379.38768 0 666709 -379.38768 -379.38768 0.00010838499 8.8099578e-05 0.00011477906 0.00012227633 -379.38768 0 Loop time of 0.675854 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.383533266 -379.3876757 -379.3876757 Force two-norm initial, final = 0.703103 1.78215e-07 Force max component initial, final = 0.673821 1.07023e-07 Final line search alpha, max atom move = 1 1.07023e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53781 | 0.53781 | 0.53781 | 0.0 | 79.57 Neigh | 0.05901 | 0.05901 | 0.05901 | 0.0 | 8.73 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 3.09 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05743 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 666709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666709 -379.49723 -379.49723 -330.40171 6.4933359 -98.02589 -899.67256 -379.49723 0 666800 -379.50269 -379.50269 -29.803278 -93.607972 -60.219637 64.417776 -379.50269 0 666900 -379.50273 -379.50273 -3.4732754 -1.8346796 -3.8881901 -4.6969564 -379.50273 0 667000 -379.50273 -379.50273 1.5215429 2.6781717 0.76956522 1.1168917 -379.50273 0 667100 -379.50273 -379.50273 -0.020603885 -2.8997945 0.72659939 2.1113835 -379.50273 0 667200 -379.50273 -379.50273 0.037259258 -0.070195447 -0.013408678 0.1953819 -379.50273 0 667300 -379.50273 -379.50273 0.035969185 0.067010341 0.12065987 -0.079762654 -379.50273 0 667400 -379.50273 -379.50273 0.079591855 0.027537783 0.11224317 0.098994615 -379.50273 0 667500 -379.50273 -379.50273 -0.00035250851 -8.0723272e-05 -0.00047913823 -0.00049766402 -379.50273 0 667600 -379.50273 -379.50273 -3.0977956e-07 4.9900497e-09 1.5668174e-07 -1.0910105e-06 -379.50273 0 667700 -379.50273 -379.50273 -5.389523e-10 3.8738416e-09 -6.2840438e-09 7.9334534e-10 -379.50273 0 667772 -379.50273 -379.50273 -8.9832068e-10 1.6303808e-11 -2.3706889e-09 -3.4057698e-10 -379.50273 0 Loop time of 1.26953 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.497234695 -379.502734298 -379.502734298 Force two-norm initial, final = 0.813448 2.57513e-12 Force max component initial, final = 0.786987 2.07267e-12 Final line search alpha, max atom move = 1 2.07267e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 85.23 Neigh | 0.036643 | 0.036643 | 0.036643 | 0.0 | 2.89 Comm | 0.035721 | 0.035721 | 0.035721 | 0.0 | 2.81 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.09 Other | | 0.1138 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667772 -379.64003 -379.64003 -270.12591 113.5867 -48.57885 -875.38557 -379.64003 0 667800 -379.6447 -379.6447 -53.089615 -74.290049 -17.335213 -67.643582 -379.6447 0 667900 -379.64508 -379.64508 0.68124892 1.2745614 1.8645787 -1.0953933 -379.64508 0 668000 -379.64508 -379.64508 0.40255879 0.48640633 1.2910151 -0.5697451 -379.64508 0 668100 -379.64508 -379.64508 0.11240987 0.097149598 0.20440284 0.035677164 -379.64508 0 668200 -379.64508 -379.64508 2.1019619e-06 -5.5249171e-05 -1.4621624e-05 7.6176681e-05 -379.64508 0 668300 -379.64508 -379.64508 -1.2271189e-07 -1.4690997e-07 -7.9510262e-08 -1.4171545e-07 -379.64508 0 668400 -379.64508 -379.64508 -1.0369048e-08 -3.0287187e-08 -5.5287762e-09 4.7088182e-09 -379.64508 0 668474 -379.64508 -379.64508 6.3310989e-09 5.919168e-09 6.461544e-09 6.6125846e-09 -379.64508 0 Loop time of 0.898603 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.640027654 -379.645081294 -379.645081294 Force two-norm initial, final = 0.799055 1.23525e-11 Force max component initial, final = 0.765316 5.7817e-12 Final line search alpha, max atom move = 1 5.7817e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7475 | 0.7475 | 0.7475 | 0.0 | 83.18 Neigh | 0.043763 | 0.043763 | 0.043763 | 0.0 | 4.87 Comm | 0.026495 | 0.026495 | 0.026495 | 0.0 | 2.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.10 Other | | 0.07982 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668474 -379.80024 -379.80024 -154.72845 291.77558 19.161042 -775.12196 -379.80024 0 668500 -379.80381 -379.80381 -81.570915 -112.85931 -59.19455 -72.658889 -379.80381 0 668600 -379.80421 -379.80421 -8.3922045 -21.834029 -6.6885945 3.3460103 -379.80421 0 668700 -379.80422 -379.80422 0.3719498 -1.2680675 -1.9781282 4.3620452 -379.80422 0 668800 -379.80422 -379.80422 0.14733583 0.14812436 0.28291485 0.010968282 -379.80422 0 668900 -379.80422 -379.80422 0.00079308941 -0.014214342 0.0055733193 0.011020291 -379.80422 0 669000 -379.80422 -379.80422 7.2857704e-05 0.00010486565 -0.00017756318 0.00029127065 -379.80422 0 669100 -379.80422 -379.80422 1.1081524e-05 1.5697119e-05 -2.5175971e-06 2.006505e-05 -379.80422 0 669200 -379.80422 -379.80422 8.3755953e-08 -8.0597615e-08 1.9790354e-07 1.3396193e-07 -379.80422 0 669288 -379.80422 -379.80422 -4.9364974e-09 -1.5314363e-09 -6.9367954e-09 -6.3412604e-09 -379.80422 0 Loop time of 1.03634 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.800241963 -379.804220555 -379.804220555 Force two-norm initial, final = 0.750915 8.40284e-12 Force max component initial, final = 0.677384 6.06112e-12 Final line search alpha, max atom move = 1 6.06112e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86274 | 0.86274 | 0.86274 | 0.0 | 83.25 Neigh | 0.048402 | 0.048402 | 0.048402 | 0.0 | 4.67 Comm | 0.030857 | 0.030857 | 0.030857 | 0.0 | 2.98 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.09 Other | | 0.09317 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669288 -379.96488 -379.96488 -42.288539 447.76512 94.111863 -668.7426 -379.96488 0 669300 -379.96743 -379.96743 17.396196 73.347794 96.798352 -117.95756 -379.96743 0 669400 -379.96783 -379.96783 3.6683537 0.51833214 6.6841303 3.8025985 -379.96783 0 669500 -379.96784 -379.96784 7.9633418 7.6587331 12.160802 4.0704902 -379.96784 0 669600 -379.96784 -379.96784 -0.86374547 -2.6522236 -0.9598881 1.0208753 -379.96784 0 669700 -379.96784 -379.96784 -0.048836526 -0.19980168 0.12252114 -0.069229033 -379.96784 0 669800 -379.96784 -379.96784 0.00028167876 -1.3432635e-05 4.5358637e-07 0.00085801531 -379.96784 0 669900 -379.96784 -379.96784 -2.3147257e-06 -1.9154205e-06 -2.2852767e-06 -2.7434799e-06 -379.96784 0 670000 -379.96784 -379.96784 -4.0759243e-07 -4.2069113e-07 -8.2979592e-07 2.7709749e-08 -379.96784 0 670100 -379.96784 -379.96784 5.7943173e-10 1.0157242e-08 -7.9757477e-09 -4.4319947e-10 -379.96784 0 670110 -379.96784 -379.96784 6.45671e-09 1.8192526e-09 2.2481378e-09 1.530274e-08 -379.96784 0 Loop time of 1.03784 on 1 procs for 822 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964884712 -379.967842257 -379.967842257 Force two-norm initial, final = 0.731174 1.36842e-11 Force max component initial, final = 0.584286 1.33739e-11 Final line search alpha, max atom move = 1 1.33739e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85651 | 0.85651 | 0.85651 | 0.0 | 82.53 Neigh | 0.056223 | 0.056223 | 0.056223 | 0.0 | 5.42 Comm | 0.03143 | 0.03143 | 0.03143 | 0.0 | 3.03 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.10 Other | | 0.09242 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 98 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 : 670110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670110 -380.12285 -380.12285 4.5201363 481.69698 151.90417 -620.04073 -380.12285 0 670200 -380.1251 -380.1251 -5.8544018 9.8226608 -6.0563374 -21.329529 -380.1251 0 670300 -380.1251 -380.1251 -2.5333716 -2.1466423 0.54347214 -5.9969448 -380.1251 0 670400 -380.12511 -380.12511 -2.8524172 -5.1030273 -2.8667789 -0.58744553 -380.12511 0 670500 -380.12511 -380.12511 0.34071639 0.24524916 0.60027578 0.17662424 -380.12511 0 670600 -380.12511 -380.12511 0.35687794 0.25580578 0.49064062 0.32418743 -380.12511 0 670700 -380.12511 -380.12511 0.35588123 0.048601698 0.6164372 0.40260478 -380.12511 0 670800 -380.12511 -380.12511 0.15479396 -0.032223456 0.40212265 0.09448268 -380.12511 0 670900 -380.12511 -380.12511 -7.838859e-06 2.9097889e-05 -0.00018234398 0.00012972951 -380.12511 0 671000 -380.12511 -380.12511 2.0630745e-05 1.8059217e-05 1.8862482e-05 2.4970534e-05 -380.12511 0 671100 -380.12511 -380.12511 -1.4454871e-07 -1.9439143e-07 -1.3489081e-07 -1.0436388e-07 -380.12511 0 671189 -380.12511 -380.12511 1.2110945e-08 2.4917805e-08 5.7365345e-09 5.6784958e-09 -380.12511 0 Loop time of 1.30599 on 1 procs for 1079 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.122849697 -380.125111356 -380.125111356 Force two-norm initial, final = 0.717049 2.43894e-11 Force max component initial, final = 0.541689 2.1761e-11 Final line search alpha, max atom move = 1 2.1761e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 85.66 Neigh | 0.029982 | 0.029982 | 0.029982 | 0.0 | 2.30 Comm | 0.03768 | 0.03768 | 0.03768 | 0.0 | 2.89 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.09 Other | | 0.1182 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671189 -380.26715 -380.26715 -48.178342 334.60124 172.16252 -651.29879 -380.26715 0 671200 -380.26871 -380.26871 -78.327053 -127.97231 -47.84724 -59.16161 -380.26871 0 671300 -380.26902 -380.26902 -9.3435405 -5.852307 -23.841648 1.663334 -380.26902 0 671400 -380.26903 -380.26903 -1.332619 1.9748099 -3.5228596 -2.4498073 -380.26903 0 671500 -380.26904 -380.26904 1.4521303 1.821181 2.5228394 0.012370635 -380.26904 0 671600 -380.26904 -380.26904 0.011329944 0.025659212 0.017403415 -0.0090727941 -380.26904 0 671700 -380.26904 -380.26904 0.010298186 0.012452135 0.0065663813 0.011876042 -380.26904 0 671800 -380.26904 -380.26904 1.4613689e-06 -5.599669e-06 2.5129788e-06 7.4707969e-06 -380.26904 0 671900 -380.26904 -380.26904 -2.9127113e-07 -2.7607484e-07 -3.4121355e-07 -2.56525e-07 -380.26904 0 672000 -380.26904 -380.26904 -5.5670892e-09 -2.9467129e-09 2.7126091e-09 -1.6467164e-08 -380.26904 0 672003 -380.26904 -380.26904 -1.8837174e-08 -7.3442335e-09 -2.4791937e-08 -2.437535e-08 -380.26904 0 Loop time of 1.04606 on 1 procs for 814 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.267154518 -380.269035507 -380.269035507 Force two-norm initial, final = 0.672028 3.13324e-11 Force max component initial, final = 0.568983 2.16564e-11 Final line search alpha, max atom move = 1 2.16564e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85679 | 0.85679 | 0.85679 | 0.0 | 81.91 Neigh | 0.064089 | 0.064089 | 0.064089 | 0.0 | 6.13 Comm | 0.031648 | 0.031648 | 0.031648 | 0.0 | 3.03 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.09 Other | | 0.09236 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 672003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672003 -380.3936 -380.3936 -104.0175 153.25503 199.73719 -665.04471 -380.3936 0 672100 -380.39512 -380.39512 4.2572333 16.769626 -0.98486361 -3.0130628 -380.39512 0 672200 -380.39515 -380.39515 2.4204678 3.7164572 1.4347423 2.110204 -380.39515 0 672300 -380.39515 -380.39515 -0.36659443 -0.49004365 0.91228487 -1.5220245 -380.39515 0 672400 -380.39515 -380.39515 -0.94125786 -0.71724326 -0.87168323 -1.2348471 -380.39515 0 672500 -380.39515 -380.39515 0.00049802975 0.0039135107 0.0019854387 -0.0044048601 -380.39515 0 672600 -380.39515 -380.39515 0.00035481314 0.00061375679 0.00029381697 0.00015686566 -380.39515 0 672700 -380.39515 -380.39515 -3.570432e-07 6.64234e-06 -1.3049205e-05 5.3357357e-06 -380.39515 0 672749 -380.39515 -380.39515 1.5408709e-07 1.4058409e-07 1.6955356e-07 1.5212362e-07 -380.39515 0 Loop time of 0.938531 on 1 procs for 746 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.393597965 -380.395150359 -380.395150359 Force two-norm initial, final = 0.632457 2.96745e-10 Force max component initial, final = 0.580962 1.48086e-10 Final line search alpha, max atom move = 1 1.48086e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77269 | 0.77269 | 0.77269 | 0.0 | 82.33 Neigh | 0.057522 | 0.057522 | 0.057522 | 0.0 | 6.13 Comm | 0.027506 | 0.027506 | 0.027506 | 0.0 | 2.93 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.09 Other | | 0.07981 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 97 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 : 672749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672749 -380.49796 -380.49796 -129.6364 -12.427614 238.10291 -614.58451 -380.49796 0 672800 -380.49913 -380.49913 -2.8179966 0.49240051 -26.503948 17.557557 -380.49913 0 672900 -380.49918 -380.49918 -8.1534587 -8.3689302 -4.5322239 -11.559222 -380.49918 0 673000 -380.49919 -380.49919 1.4362965 1.9929974 -1.3650671 3.6809592 -380.49919 0 673100 -380.49919 -380.49919 -0.36992956 -0.35301227 -0.69245716 -0.064319253 -380.49919 0 673200 -380.49919 -380.49919 0.043521448 0.017979651 0.083749681 0.028835013 -380.49919 0 673284 -380.49919 -380.49919 -0.00021856071 0.0006299409 -0.00028182258 -0.0010038005 -380.49919 0 Loop time of 0.698254 on 1 procs for 535 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 = -380.497959626 -380.499191954 -380.499191954 Force two-norm initial, final = 0.584458 1.15585e-06 Force max component initial, final = 0.536836 8.77019e-07 Final line search alpha, max atom move = 1 8.77019e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55144 | 0.55144 | 0.55144 | 0.0 | 78.97 Neigh | 0.066993 | 0.066993 | 0.066993 | 0.0 | 9.59 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 3.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.08 Other | | 0.05738 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673284 -380.577 -380.577 -151.09114 -186.11514 258.78957 -525.94786 -380.577 0 673300 -380.57775 -380.57775 43.211935 1.6120453 -34.311255 162.33501 -380.57775 0 673400 -380.57793 -380.57793 0.54522574 1.0426994 0.67080981 -0.077832009 -380.57793 0 673500 -380.57793 -380.57793 -0.94967146 -1.265946 -0.66096639 -0.92210194 -380.57793 0 673600 -380.57793 -380.57793 0.0057003379 0.022181662 0.0039505834 -0.0090312318 -380.57793 0 673700 -380.57793 -380.57793 -4.5507754e-06 -4.1157142e-06 -4.1681622e-06 -5.3684499e-06 -380.57793 0 673800 -380.57793 -380.57793 -7.36448e-09 -1.977209e-08 -2.1309542e-08 1.8988192e-08 -380.57793 0 673818 -380.57793 -380.57793 2.7430301e-09 1.8600518e-09 -2.7658606e-09 9.1348992e-09 -380.57793 0 Loop time of 0.673167 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.576998818 -380.577928314 -380.577928314 Force two-norm initial, final = 0.543794 9.51897e-12 Force max component initial, final = 0.459366 7.97976e-12 Final line search alpha, max atom move = 1 7.97976e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55419 | 0.55419 | 0.55419 | 0.0 | 82.33 Neigh | 0.040534 | 0.040534 | 0.040534 | 0.0 | 6.02 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 2.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.05782 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 673818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673818 -380.6299 -380.6299 -187.43903 -384.88531 239.21158 -416.64337 -380.6299 0 673900 -380.63055 -380.63055 -4.5097674 -5.2925917 6.8052721 -15.041983 -380.63055 0 674000 -380.63056 -380.63056 1.3636063 3.0823865 0.83801788 0.1704146 -380.63056 0 674100 -380.63056 -380.63056 -0.0064436736 0.013482684 -0.0053460035 -0.027467701 -380.63056 0 674200 -380.63056 -380.63056 0.0014744255 -0.012813569 -0.0027665767 0.020003422 -380.63056 0 674300 -380.63056 -380.63056 2.8221896e-07 2.5025768e-07 4.3009143e-07 1.6630778e-07 -380.63056 0 674400 -380.63056 -380.63056 2.3914562e-09 1.9881423e-09 7.5017862e-09 -2.3155599e-09 -380.63056 0 674402 -380.63056 -380.63056 5.2741938e-09 -9.0439239e-09 5.2630198e-09 1.9603485e-08 -380.63056 0 Loop time of 0.728017 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.629896437 -380.630556004 -380.630556004 Force two-norm initial, final = 0.542328 1.95955e-11 Force max component initial, final = 0.363855 1.71207e-11 Final line search alpha, max atom move = 1 1.71207e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60354 | 0.60354 | 0.60354 | 0.0 | 82.90 Neigh | 0.039779 | 0.039779 | 0.039779 | 0.0 | 5.46 Comm | 0.021022 | 0.021022 | 0.021022 | 0.0 | 2.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.09 Other | | 0.06291 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674402 -380.65809 -380.65809 -200.09619 -536.43553 212.98064 -276.83367 -380.65809 0 674500 -380.65849 -380.65849 2.5317806 -0.30094009 9.5126854 -1.6164035 -380.65849 0 674600 -380.65849 -380.65849 0.034027619 0.056364426 0.048089939 -0.0023715073 -380.65849 0 674700 -380.65849 -380.65849 0.015600826 0.042075643 0.019390725 -0.014663891 -380.65849 0 674800 -380.65849 -380.65849 1.0079934e-05 6.9145933e-06 7.1758144e-06 1.6149393e-05 -380.65849 0 674900 -380.65849 -380.65849 -3.5739957e-08 3.0709322e-08 -6.0622628e-08 -7.7306567e-08 -380.65849 0 675000 -380.65849 -380.65849 6.8803868e-09 8.6933142e-09 3.7390308e-09 8.2088154e-09 -380.65849 0 675017 -380.65849 -380.65849 3.479724e-09 2.1178824e-09 5.5480462e-09 2.7732435e-09 -380.65849 0 Loop time of 0.76271 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.658094116 -380.658494279 -380.658494279 Force two-norm initial, final = 0.561661 6.62339e-12 Force max component initial, final = 0.468403 4.84242e-12 Final line search alpha, max atom move = 1 4.84242e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64942 | 0.64942 | 0.64942 | 0.0 | 85.15 Neigh | 0.023273 | 0.023273 | 0.023273 | 0.0 | 3.05 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 2.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.06769 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675017 -380.6625 -380.6625 -134.92623 -541.24872 233.42485 -96.954815 -380.6625 0 675100 -380.66268 -380.66268 -1.2315481 1.4125497 1.5804495 -6.6876436 -380.66268 0 675200 -380.66268 -380.66268 -0.44029392 -0.47686529 -0.43560374 -0.40841272 -380.66268 0 675300 -380.66268 -380.66268 1.0019053 0.96432506 0.55143432 1.4899565 -380.66268 0 675400 -380.66268 -380.66268 0.0025315876 0.0059411976 0.0060766211 -0.0044230559 -380.66268 0 675500 -380.66268 -380.66268 4.4377106e-06 -1.1783877e-05 1.7614962e-05 7.4820463e-06 -380.66268 0 675600 -380.66268 -380.66268 -6.0096163e-09 -1.0671211e-09 -7.4123759e-09 -9.549352e-09 -380.66268 0 675607 -380.66268 -380.66268 -1.0639954e-08 -1.0191586e-08 -2.7999535e-08 6.2712582e-09 -380.66268 0 Loop time of 0.702049 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662498554 -380.662680622 -380.662680622 Force two-norm initial, final = 0.522442 2.73922e-11 Force max component initial, final = 0.472537 2.44363e-11 Final line search alpha, max atom move = 1 2.44363e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60979 | 0.60979 | 0.60979 | 0.0 | 86.86 Neigh | 0.0092211 | 0.0092211 | 0.0092211 | 0.0 | 1.31 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 2.72 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.0631 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675607 -380.64317 -380.64317 -19.969518 -421.1087 276.47948 84.72067 -380.64317 0 675700 -380.64328 -380.64328 3.6735772 6.8190817 2.3915635 1.8100863 -380.64328 0 675800 -380.64328 -380.64328 -0.051038374 -0.1900073 0.26483632 -0.22794414 -380.64328 0 675900 -380.64328 -380.64328 -0.37461453 -0.75973595 0.062398517 -0.42650615 -380.64328 0 675991 -380.64328 -380.64328 -0.0017876087 -0.057423603 -0.006322564 0.058383341 -380.64328 0 Loop time of 0.488686 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.643168187 -380.643280532 -380.643280532 Force two-norm initial, final = 0.44617 7.24485e-05 Force max component initial, final = 0.367614 5.09631e-05 Final line search alpha, max atom move = 1 5.09631e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42144 | 0.42144 | 0.42144 | 0.0 | 86.24 Neigh | 0.0082114 | 0.0082114 | 0.0082114 | 0.0 | 1.68 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 2.77 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.10 Other | | 0.04495 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675991 -380.60122 -380.60122 113.93922 -242.2655 320.75882 263.32434 -380.60122 0 676000 -380.60136 -380.60136 -7.1153668 -6.9418611 -19.618804 5.2145649 -380.60136 0 676100 -380.60142 -380.60142 -0.70771147 0.63275028 -0.91827797 -1.8376067 -380.60142 0 676200 -380.60142 -380.60142 1.6186512 2.2621849 1.8585578 0.73521103 -380.60142 0 676300 -380.60142 -380.60142 -0.15458345 0.12066163 -0.11865252 -0.46575947 -380.60142 0 676400 -380.60142 -380.60142 0.063002759 -0.21965107 0.057761568 0.35089778 -380.60142 0 676485 -380.60142 -380.60142 0.0010918596 0.002501026 0.0069050888 -0.0061305359 -380.60142 0 Loop time of 0.625326 on 1 procs for 494 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.601217044 -380.60142367 -380.60142367 Force two-norm initial, final = 0.420956 9.09817e-06 Force max component initial, final = 0.280007 6.02704e-06 Final line search alpha, max atom move = 1 6.02704e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52991 | 0.52991 | 0.52991 | 0.0 | 84.74 Neigh | 0.021114 | 0.021114 | 0.021114 | 0.0 | 3.38 Comm | 0.017791 | 0.017791 | 0.017791 | 0.0 | 2.85 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.10 Other | | 0.0558 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 676485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676485 -380.54103 -380.54103 235.3189 -92.268014 342.29644 455.92827 -380.54103 0 676500 -380.54154 -380.54154 -60.405521 -38.129276 -102.00956 -41.077727 -380.54154 0 676600 -380.54162 -380.54162 -5.2856122 -2.8700767 -8.1910697 -4.7956902 -380.54162 0 676700 -380.54162 -380.54162 0.89907302 1.0727513 0.15455461 1.4699132 -380.54162 0 676800 -380.54162 -380.54162 0.00049276098 0.044425836 -0.01615575 -0.026791803 -380.54162 0 676900 -380.54162 -380.54162 -1.9386548e-05 -0.00035838061 -0.00041222043 0.00071244139 -380.54162 0 677000 -380.54162 -380.54162 1.662682e-08 5.3867384e-08 -1.5134488e-08 1.1147562e-08 -380.54162 0 677065 -380.54162 -380.54162 2.1562152e-09 -8.789167e-10 3.5725732e-09 3.774989e-09 -380.54162 0 Loop time of 0.735223 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.541031295 -380.541620674 -380.541620674 Force two-norm initial, final = 0.509891 4.96997e-12 Force max component initial, final = 0.398032 3.29557e-12 Final line search alpha, max atom move = 1 3.29557e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62239 | 0.62239 | 0.62239 | 0.0 | 84.65 Neigh | 0.025679 | 0.025679 | 0.025679 | 0.0 | 3.49 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 2.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06549 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677065 -380.47104 -380.47104 278.87008 -90.806771 317.1606 610.2564 -380.47104 0 677100 -380.47216 -380.47216 16.422207 -68.063919 94.759624 22.570915 -380.47216 0 677200 -380.47224 -380.47224 -1.057781 2.9893463 -2.9785944 -3.1840948 -380.47224 0 677300 -380.47225 -380.47225 0.40026799 -0.66672764 2.0122904 -0.14475874 -380.47225 0 677400 -380.47225 -380.47225 0.23728183 1.5226422 -0.28546125 -0.52533546 -380.47225 0 677500 -380.47225 -380.47225 0.058985454 0.033666078 0.091245448 0.052044837 -380.47225 0 677600 -380.47225 -380.47225 0.001022057 0.0017874822 -0.00020751136 0.0014862001 -380.47225 0 677700 -380.47225 -380.47225 4.025804e-05 -2.5068871e-05 0.00019258357 -4.6740579e-05 -380.47225 0 677800 -380.47225 -380.47225 -5.1855859e-07 -3.9042003e-07 -3.025178e-07 -8.6273794e-07 -380.47225 0 677900 -380.47225 -380.47225 -1.5790815e-08 1.7843161e-08 -6.6161685e-08 9.4607844e-10 -380.47225 0 677920 -380.47225 -380.47225 2.9293558e-08 4.8225069e-08 2.4116976e-08 1.5538628e-08 -380.47225 0 Loop time of 1.04915 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.47103899 -380.47224607 -380.47224607 Force two-norm initial, final = 0.616435 4.91337e-11 Force max component initial, final = 0.532844 4.21218e-11 Final line search alpha, max atom move = 1 4.21218e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89851 | 0.89851 | 0.89851 | 0.0 | 85.64 Neigh | 0.02608 | 0.02608 | 0.02608 | 0.0 | 2.49 Comm | 0.029315 | 0.029315 | 0.029315 | 0.0 | 2.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.10 Other | | 0.09404 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 677920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677920 -380.40067 -380.40067 232.67082 -199.14171 264.97577 632.17841 -380.40067 0 678000 -380.40205 -380.40205 -5.4599901 8.9423876 5.3832324 -30.70559 -380.40205 0 678100 -380.4021 -380.4021 -0.24192263 -0.14743227 -1.0121748 0.43383919 -380.4021 0 678200 -380.4021 -380.4021 1.6223708 1.4110439 2.8917008 0.56436784 -380.4021 0 678300 -380.4021 -380.4021 0.065421266 -0.042511159 0.10944527 0.12932969 -380.4021 0 678400 -380.4021 -380.4021 0.016852329 0.0059737176 0.054986895 -0.010403625 -380.4021 0 678500 -380.4021 -380.4021 0.0058569233 0.0064732348 0.0041088542 0.006988681 -380.4021 0 678600 -380.4021 -380.4021 0.0020737863 0.0031427563 0.00092099519 0.0021576075 -380.4021 0 678700 -380.4021 -380.4021 9.2776035e-09 1.31184e-08 -1.8079162e-08 3.2793572e-08 -380.4021 0 678800 -380.4021 -380.4021 1.2875659e-08 8.1946714e-09 2.2532254e-08 7.9000514e-09 -380.4021 0 678899 -380.4021 -380.4021 -3.8779999e-11 -3.2785561e-10 1.9947716e-10 1.2038459e-11 -380.4021 0 Loop time of 1.20191 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400674069 -380.402099307 -380.402099307 Force two-norm initial, final = 0.635515 9.36714e-13 Force max component initial, final = 0.552087 2.8642e-13 Final line search alpha, max atom move = 1 2.8642e-13 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98992 | 0.98992 | 0.98992 | 0.0 | 82.36 Neigh | 0.071023 | 0.071023 | 0.071023 | 0.0 | 5.91 Comm | 0.035443 | 0.035443 | 0.035443 | 0.0 | 2.95 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.09 Other | | 0.1042 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 125 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 : 678899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678899 -380.33698 -380.33698 112.98094 -381.04554 198.26019 521.72816 -380.33698 0 678900 -380.3371 -380.3371 -183.46868 -243.54964 -110.44925 -196.40716 -380.3371 0 679000 -380.33801 -380.33801 -9.3813798 -5.0370134 -11.533885 -11.573241 -380.33801 0 679100 -380.33801 -380.33801 0.40907446 -0.088036738 0.69991317 0.61534695 -380.33801 0 679200 -380.33801 -380.33801 -0.34281998 -0.08617335 -0.6317827 -0.31050389 -380.33801 0 679300 -380.33801 -380.33801 0.033542991 0.0036495348 0.07557078 0.021408659 -380.33801 0 679400 -380.33801 -380.33801 2.2587704e-07 4.3560518e-06 -3.664583e-06 -1.3837663e-08 -380.33801 0 679500 -380.33801 -380.33801 -1.7923518e-09 2.8755475e-12 -2.8144659e-09 -2.5654649e-09 -380.33801 0 679539 -380.33801 -380.33801 -3.6216706e-10 -1.1334274e-09 -5.1769783e-10 5.6462407e-10 -380.33801 0 Loop time of 0.771322 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.33697978 -380.338012549 -380.338012549 Force two-norm initial, final = 0.598841 1.72855e-12 Force max component initial, final = 0.455705 9.90343e-13 Final line search alpha, max atom move = 1 9.90343e-13 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65477 | 0.65477 | 0.65477 | 0.0 | 84.89 Neigh | 0.025762 | 0.025762 | 0.025762 | 0.0 | 3.34 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 2.82 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.06818 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679539 -380.28516 -380.28516 24.011379 -420.92891 126.19645 366.7666 -380.28516 0 679600 -380.28568 -380.28568 -0.31002072 8.2169811 -2.7320122 -6.415031 -380.28568 0 679700 -380.28569 -380.28569 -0.23355853 0.66664237 2.6568088 -4.0241267 -380.28569 0 679800 -380.28569 -380.28569 -0.39399959 -0.28253842 -0.1815174 -0.71794296 -380.28569 0 679900 -380.28569 -380.28569 0.086612436 0.15484722 0.10550218 -0.00051209446 -380.28569 0 680000 -380.28569 -380.28569 0.00094411156 0.00067915142 0.00071883574 0.0014343475 -380.28569 0 680100 -380.28569 -380.28569 7.6197549e-06 4.7837863e-06 4.2671488e-06 1.380833e-05 -380.28569 0 680200 -380.28569 -380.28569 2.6555553e-07 3.2000003e-07 3.1615295e-07 1.605136e-07 -380.28569 0 680300 -380.28569 -380.28569 -2.4991235e-08 -4.7916555e-09 -3.9393899e-08 -3.0788149e-08 -380.28569 0 680303 -380.28569 -380.28569 5.0068484e-08 3.4493824e-08 4.0408741e-08 7.5302888e-08 -380.28569 0 Loop time of 0.930142 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.285155989 -380.28569029 -380.28569029 Force two-norm initial, final = 0.504639 8.16852e-11 Force max component initial, final = 0.367694 6.57678e-11 Final line search alpha, max atom move = 1 6.57678e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78616 | 0.78616 | 0.78616 | 0.0 | 84.52 Neigh | 0.032032 | 0.032032 | 0.032032 | 0.0 | 3.44 Comm | 0.02679 | 0.02679 | 0.02679 | 0.0 | 2.88 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.08411 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 680303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680303 -380.25198 -380.25198 -8.5415167 -271.73164 53.908222 192.19887 -380.25198 0 680400 -380.25214 -380.25214 -2.8175601 1.2322259 0.034354885 -9.7192609 -380.25214 0 680500 -380.25215 -380.25215 0.75435906 0.51019408 -1.5936706 3.3465537 -380.25215 0 680600 -380.25215 -380.25215 0.16752317 0.43744871 0.27809897 -0.21297818 -380.25215 0 680700 -380.25215 -380.25215 -0.0067698268 0.019449474 -0.01081834 -0.028940614 -380.25215 0 680800 -380.25215 -380.25215 0.005934054 0.0064421331 0.0050433552 0.0063166737 -380.25215 0 680900 -380.25215 -380.25215 -8.3984269e-06 2.0085525e-07 -3.4623273e-05 9.2271372e-06 -380.25215 0 680928 -380.25215 -380.25215 -1.2582897e-05 -7.9169558e-05 0.00011359387 -7.2173001e-05 -380.25215 0 Loop time of 0.765206 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.251982655 -380.252145891 -380.252145891 Force two-norm initial, final = 0.29671 1.38498e-07 Force max component initial, final = 0.237373 9.92267e-08 Final line search alpha, max atom move = 1 9.92267e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64192 | 0.64192 | 0.64192 | 0.0 | 83.89 Neigh | 0.031708 | 0.031708 | 0.031708 | 0.0 | 4.14 Comm | 0.022212 | 0.022212 | 0.022212 | 0.0 | 2.90 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.06852 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680928 -380.24246 -380.24246 -32.428187 -62.029697 -23.72239 -11.532474 -380.24246 0 681000 -380.24248 -380.24248 -2.7166568 -1.1094699 -0.7444815 -6.296019 -380.24248 0 681100 -380.24248 -380.24248 -1.4436015 1.7399941 0.079040935 -6.1498396 -380.24248 0 681200 -380.24248 -380.24248 0.36060838 1.1697678 0.85266967 -0.94061232 -380.24248 0 681300 -380.24248 -380.24248 -0.096614836 -0.24584001 0.065138699 -0.1091432 -380.24248 0 681400 -380.24248 -380.24248 -0.00045342009 -0.00093765574 -7.0685864e-05 -0.00035191867 -380.24248 0 681500 -380.24248 -380.24248 1.6105539e-07 7.8420353e-06 -4.9622516e-06 -2.3966175e-06 -380.24248 0 681600 -380.24248 -380.24248 7.4226022e-08 1.0037343e-07 6.5524963e-08 5.6779673e-08 -380.24248 0 681699 -380.24248 -380.24248 -9.456137e-09 -3.5069246e-08 1.4859297e-08 -8.1584615e-09 -380.24248 0 Loop time of 0.894913 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.242455579 -380.242482001 -380.242482001 Force two-norm initial, final = 0.0606275 3.76747e-11 Force max component initial, final = 0.0541867 3.06354e-11 Final line search alpha, max atom move = 1 3.06354e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78066 | 0.78066 | 0.78066 | 0.0 | 87.23 Neigh | 0.0053258 | 0.0053258 | 0.0053258 | 0.0 | 0.60 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 2.76 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.10 Other | | 0.0832 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681699 -380.25733 -380.25733 -55.790114 146.41326 -100.87357 -212.91002 -380.25733 0 681700 -380.25735 -380.25735 72.568074 117.81348 39.961088 59.929654 -380.25735 0 681800 -380.25753 -380.25753 -0.83318173 -1.0774775 -0.63084761 -0.79122007 -380.25753 0 681900 -380.25754 -380.25754 -1.7838753 -0.020916927 -2.6615738 -2.6691351 -380.25754 0 682000 -380.25754 -380.25754 -0.19097712 -0.20904179 -0.43697422 0.073084643 -380.25754 0 682100 -380.25754 -380.25754 0.031278774 0.0063473002 0.064171775 0.023317247 -380.25754 0 682200 -380.25754 -380.25754 -9.4162516e-05 -1.7975831e-05 -0.0001850924 -7.9419312e-05 -380.25754 0 682300 -380.25754 -380.25754 -3.1235867e-05 -7.2102323e-06 -5.9837515e-05 -2.6659855e-05 -380.25754 0 682400 -380.25754 -380.25754 1.0480029e-08 1.4292315e-08 1.375079e-08 3.3969833e-09 -380.25754 0 682500 -380.25754 -380.25754 2.985567e-10 1.8921642e-09 1.9560532e-09 -2.9525474e-09 -380.25754 0 682544 -380.25754 -380.25754 -3.3878469e-09 -4.9114695e-09 -2.8460411e-09 -2.4060302e-09 -380.25754 0 Loop time of 1.01172 on 1 procs for 845 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 = -380.257333436 -380.257536226 -380.257536226 Force two-norm initial, final = 0.246145 5.66839e-12 Force max component initial, final = 0.185985 4.28974e-12 Final line search alpha, max atom move = 1 4.28974e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86914 | 0.86914 | 0.86914 | 0.0 | 85.91 Neigh | 0.021406 | 0.021406 | 0.021406 | 0.0 | 2.12 Comm | 0.028449 | 0.028449 | 0.028449 | 0.0 | 2.81 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.10 Other | | 0.09156 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682544 -380.29343 -380.29343 -93.931629 283.8788 -174.87775 -390.79594 -380.29343 0 682600 -380.29404 -380.29404 -41.901084 -82.263083 -37.394471 -6.0456974 -380.29404 0 682700 -380.29406 -380.29406 2.6030629 0.53762697 3.684147 3.5874148 -380.29406 0 682800 -380.29406 -380.29406 -2.3478712 -3.2615973 -1.9433328 -1.8386836 -380.29406 0 682900 -380.29406 -380.29406 0.11578391 0.46473258 -1.5514963 1.4341155 -380.29406 0 683000 -380.29406 -380.29406 0.0048393557 0.014375271 0.0013120413 -0.0011692456 -380.29406 0 683100 -380.29406 -380.29406 3.4024004e-06 0.00014181404 4.6554182e-05 -0.00017816103 -380.29406 0 683200 -380.29406 -380.29406 -8.8518802e-07 -9.129595e-07 -9.0926252e-07 -8.3334205e-07 -380.29406 0 683300 -380.29406 -380.29406 -1.162516e-09 7.9886053e-09 -3.9960969e-09 -7.4800565e-09 -380.29406 0 683337 -380.29406 -380.29406 8.9227859e-09 4.4915331e-08 1.3567716e-08 -3.171469e-08 -380.29406 0 Loop time of 0.962264 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 = -380.293430691 -380.294059504 -380.294059504 Force two-norm initial, final = 0.455132 5.48452e-11 Force max component initial, final = 0.341357 3.92224e-11 Final line search alpha, max atom move = 1 3.92224e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82298 | 0.82298 | 0.82298 | 0.0 | 85.53 Neigh | 0.022786 | 0.022786 | 0.022786 | 0.0 | 2.37 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 2.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.10 Other | | 0.08796 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683337 -380.34607 -380.34607 -191.69012 229.76073 -251.06692 -553.76418 -380.34607 0 683400 -380.34724 -380.34724 0.080920289 4.1179548 25.060841 -28.936035 -380.34724 0 683500 -380.34728 -380.34728 -3.8446286 -1.5156284 2.5500396 -12.568297 -380.34728 0 683600 -380.34729 -380.34729 -0.67129062 -1.9861 -3.4149016 3.3871297 -380.34729 0 683700 -380.34729 -380.34729 0.8669075 1.141157 -0.60821708 2.0677826 -380.34729 0 683800 -380.34729 -380.34729 0.52219562 0.18545484 0.94918974 0.43194228 -380.34729 0 683900 -380.34729 -380.34729 0.5331822 0.28160111 0.97910749 0.338838 -380.34729 0 684000 -380.34729 -380.34729 0.062328917 -0.047630906 0.1687558 0.065861855 -380.34729 0 684099 -380.34729 -380.34729 0.0016511042 0.0081213772 -0.0032135734 4.5508869e-05 -380.34729 0 Loop time of 0.988111 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.346068934 -380.347287554 -380.347287554 Force two-norm initial, final = 0.578155 1.40119e-05 Force max component initial, final = 0.483665 7.0909e-06 Final line search alpha, max atom move = 1 7.0909e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77631 | 0.77631 | 0.77631 | 0.0 | 78.57 Neigh | 0.094857 | 0.094857 | 0.094857 | 0.0 | 9.60 Comm | 0.03158 | 0.03158 | 0.03158 | 0.0 | 3.20 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.09 Other | | 0.08432 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684099 -380.41058 -380.41058 -271.09386 134.63354 -319.37697 -628.53815 -380.41058 0 684100 -380.41067 -380.41067 164.44968 346.74218 108.93069 37.676154 -380.41067 0 684200 -380.41204 -380.41204 -4.8445147 -5.613122 -5.5251904 -3.3952318 -380.41204 0 684300 -380.41205 -380.41205 0.0012080585 0.096274423 -0.00084046266 -0.091809785 -380.41205 0 684356 -380.41205 -380.41205 0.0021934246 0.043767347 0.021490454 -0.058677528 -380.41205 0 Loop time of 0.354212 on 1 procs for 257 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 = -380.410579203 -380.412054113 -380.412054113 Force two-norm initial, final = 0.639043 0.000124179 Force max component initial, final = 0.548883 5.12447e-05 Final line search alpha, max atom move = 1 5.12447e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27309 | 0.27309 | 0.27309 | 0.0 | 77.10 Neigh | 0.038527 | 0.038527 | 0.038527 | 0.0 | 10.88 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 3.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.09 Other | | 0.03067 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 684356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684356 -380.47839 -380.47839 -267.05048 120.76632 -377.15988 -544.75788 -380.47839 0 684400 -380.47932 -380.47932 -4.4691799 -3.6161869 -26.279075 16.487723 -380.47932 0 684500 -380.47939 -380.47939 -3.939609 -6.6227858 -2.6681772 -2.527864 -380.47939 0 684600 -380.47939 -380.47939 1.8760825 0.33340944 2.4746797 2.8201582 -380.47939 0 684700 -380.47939 -380.47939 0.3152419 0.82716732 0.39475504 -0.27619666 -380.47939 0 684800 -380.47939 -380.47939 0.0030662682 0.056690651 -0.096943547 0.049451701 -380.47939 0 684817 -380.47939 -380.47939 -0.0085947018 0.0014626668 -0.0069210169 -0.020325755 -380.47939 0 Loop time of 0.592625 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 = -380.478385092 -380.479390053 -380.479390053 Force two-norm initial, final = 0.597216 2.38359e-05 Force max component initial, final = 0.47562 1.77466e-05 Final line search alpha, max atom move = 1 1.77466e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46083 | 0.46083 | 0.46083 | 0.0 | 77.76 Neigh | 0.062155 | 0.062155 | 0.062155 | 0.0 | 10.49 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 3.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.05018 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684817 -380.53738 -380.53738 -166.38721 234.10404 -398.24265 -335.02304 -380.53738 0 684900 -380.53776 -380.53776 -0.75273035 -0.96555041 2.3844029 -3.6770436 -380.53776 0 685000 -380.53776 -380.53776 2.0363489 1.9676939 1.5792023 2.5621506 -380.53776 0 685100 -380.53776 -380.53776 -1.7737721 -0.98528597 -2.0739472 -2.262083 -380.53776 0 685200 -380.53776 -380.53776 -0.067182073 -0.14042402 -0.016073891 -0.045048307 -380.53776 0 685300 -380.53776 -380.53776 0.0010523814 -0.00040390841 0.0018197602 0.0017412922 -380.53776 0 685400 -380.53776 -380.53776 6.5256906e-05 0.00011444945 6.5666766e-05 1.5654496e-05 -380.53776 0 685500 -380.53776 -380.53776 -2.7706071e-08 -9.5657379e-07 1.1722043e-06 -2.9874869e-07 -380.53776 0 685600 -380.53776 -380.53776 -6.380491e-08 -2.6807515e-08 8.6386478e-09 -1.7324586e-07 -380.53776 0 685642 -380.53776 -380.53776 -1.8816491e-09 1.2923983e-09 -4.2323918e-10 -6.5141064e-09 -380.53776 0 Loop time of 0.958257 on 1 procs for 825 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.537384423 -380.537760496 -380.537760496 Force two-norm initial, final = 0.501377 6.53667e-12 Force max component initial, final = 0.347635 5.68638e-12 Final line search alpha, max atom move = 1 5.68638e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81704 | 0.81704 | 0.81704 | 0.0 | 85.26 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 2.51 Comm | 0.027729 | 0.027729 | 0.027729 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.08831 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685642 -380.5769 -380.5769 -24.949055 423.54867 -371.75214 -126.64369 -380.5769 0 685700 -380.57705 -380.57705 -0.60077176 -1.1553329 -2.4738988 1.8269164 -380.57705 0 685800 -380.57705 -380.57705 -1.7465715 -1.2454678 -2.1341965 -1.8600503 -380.57705 0 685900 -380.57705 -380.57705 -1.4484667 -1.8567211 -1.4281488 -1.0605302 -380.57705 0 686000 -380.57705 -380.57705 -0.49778833 -0.91050427 -0.51676614 -0.066094588 -380.57705 0 686100 -380.57705 -380.57705 -0.10531309 -0.14106094 -0.24315616 0.06827785 -380.57705 0 686200 -380.57705 -380.57705 0.062569904 0.067108333 0.064130075 0.056471304 -380.57705 0 686300 -380.57705 -380.57705 -0.023888412 -0.0074202113 -0.012246164 -0.051998862 -380.57705 0 686400 -380.57705 -380.57705 -7.3119433e-05 -5.6533819e-05 -8.9252987e-05 -7.3571493e-05 -380.57705 0 686500 -380.57705 -380.57705 -2.1741112e-09 -2.5571529e-09 4.1487669e-09 -8.1139477e-09 -380.57705 0 686600 -380.57705 -380.57705 -4.9213488e-09 -5.2802017e-09 -1.4823487e-09 -8.001496e-09 -380.57705 0 686632 -380.57705 -380.57705 1.2331055e-08 2.4104327e-08 5.3181538e-09 7.5706837e-09 -380.57705 0 Loop time of 1.1402 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.576895335 -380.57705131 -380.57705131 Force two-norm initial, final = 0.504498 2.28063e-11 Force max component initial, final = 0.369684 2.10315e-11 Final line search alpha, max atom move = 1 2.10315e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98813 | 0.98813 | 0.98813 | 0.0 | 86.66 Neigh | 0.012144 | 0.012144 | 0.012144 | 0.0 | 1.07 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 2.81 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.10 Other | | 0.1064 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 686632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686632 -380.59181 -380.59181 104.27854 577.26669 -325.33688 60.905812 -380.59181 0 686700 -380.59199 -380.59199 -1.1541222 1.6162699 -8.2212533 3.1426168 -380.59199 0 686800 -380.59199 -380.59199 -0.80158573 -1.0981383 -0.49163979 -0.81497913 -380.59199 0 686900 -380.59199 -380.59199 -0.272403 -0.16878187 -0.30652128 -0.34190585 -380.59199 0 687000 -380.59199 -380.59199 0.0092917757 -0.0095164234 0.010596415 0.026795336 -380.59199 0 687008 -380.59199 -380.59199 0.0002078351 0.0033256108 -0.0058189329 0.0031168274 -380.59199 0 Loop time of 0.437418 on 1 procs for 376 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591811092 -380.591990877 -380.591990877 Force two-norm initial, final = 0.581185 6.99942e-06 Force max component initial, final = 0.503845 5.08078e-06 Final line search alpha, max atom move = 1 5.08078e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37784 | 0.37784 | 0.37784 | 0.0 | 86.38 Neigh | 0.00541 | 0.00541 | 0.00541 | 0.0 | 1.24 Comm | 0.012434 | 0.012434 | 0.012434 | 0.0 | 2.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.04121 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687008 -380.58094 -380.58094 195.18274 634.49979 -282.38503 233.43346 -380.58094 0 687100 -380.58128 -380.58128 -0.23858888 0.88769551 -1.2542808 -0.34918137 -380.58128 0 687200 -380.58128 -380.58128 -1.1946403 -3.1461173 -1.2947195 0.85691593 -380.58128 0 687300 -380.58128 -380.58128 -0.09254341 -0.17929185 -0.25372286 0.15538447 -380.58128 0 687400 -380.58128 -380.58128 -0.003163424 -0.00073121494 -0.032794438 0.024035381 -380.58128 0 687500 -380.58128 -380.58128 -0.058466323 -0.018607204 -0.073526177 -0.083265587 -380.58128 0 687600 -380.58128 -380.58128 0.0095125899 0.015578311 0.0070836945 0.0058757643 -380.58128 0 687660 -380.58128 -380.58128 0.0010611124 -0.0037341487 -0.0020630652 0.008980551 -380.58128 0 Loop time of 0.73566 on 1 procs for 652 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 = -380.580944382 -380.581283832 -380.581283832 Force two-norm initial, final = 0.641086 9.8085e-06 Force max component initial, final = 0.553838 7.83946e-06 Final line search alpha, max atom move = 1 7.83946e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62512 | 0.62512 | 0.62512 | 0.0 | 84.97 Neigh | 0.019789 | 0.019789 | 0.019789 | 0.0 | 2.69 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 2.96 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.0681 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 34 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 : 687660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687660 -380.54481 -380.54481 218.55042 557.5361 -266.84312 364.95828 -380.54481 0 687700 -380.54534 -380.54534 14.91362 16.879248 50.888564 -23.026953 -380.54534 0 687800 -380.54537 -380.54537 -1.1814221 0.11291409 -1.3187013 -2.3384792 -380.54537 0 687900 -380.54537 -380.54537 -1.2945506 -0.072031896 -0.72613812 -3.0854817 -380.54537 0 688000 -380.54537 -380.54537 0.010223985 0.032631745 0.16484528 -0.16680507 -380.54537 0 688100 -380.54537 -380.54537 0.01775809 0.01615255 0.01718025 0.019941469 -380.54537 0 688200 -380.54537 -380.54537 -0.00080615526 0.00020684564 -0.0015520054 -0.001073306 -380.54537 0 688300 -380.54537 -380.54537 3.6224195e-06 1.8838036e-05 -4.2000887e-05 3.403011e-05 -380.54537 0 688400 -380.54537 -380.54537 -2.856985e-07 -1.2549557e-07 -1.2052501e-07 -6.1107493e-07 -380.54537 0 688444 -380.54537 -380.54537 1.0169544e-08 1.087691e-08 2.6082889e-08 -6.4511665e-09 -380.54537 0 Loop time of 0.915386 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.54480965 -380.545367235 -380.545367235 Force two-norm initial, final = 0.629904 3.33485e-11 Force max component initial, final = 0.486726 2.27807e-11 Final line search alpha, max atom move = 1 2.27807e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77346 | 0.77346 | 0.77346 | 0.0 | 84.50 Neigh | 0.029101 | 0.029101 | 0.029101 | 0.0 | 3.18 Comm | 0.026725 | 0.026725 | 0.026725 | 0.0 | 2.92 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.08503 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 688444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688444 -380.48376 -380.48376 168.15816 357.39815 -289.11739 436.1937 -380.48376 0 688500 -380.48443 -380.48443 4.3434887 -12.376168 -12.887199 38.293833 -380.48443 0 688600 -380.48446 -380.48446 -2.8937332 -4.1882931 -2.5260786 -1.9668281 -380.48446 0 688700 -380.48446 -380.48446 -0.001680107 0.0039654196 -0.0066480097 -0.002357731 -380.48446 0 688800 -380.48446 -380.48446 -1.0439026e-05 -4.9476865e-06 -9.4860574e-06 -1.6883334e-05 -380.48446 0 688900 -380.48446 -380.48446 8.5633432e-09 2.4023101e-08 4.7274884e-08 -4.5607956e-08 -380.48446 0 688917 -380.48446 -380.48446 4.5832059e-09 2.8861718e-08 -4.7886108e-09 -1.0323489e-08 -380.48446 0 Loop time of 0.560807 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.483756334 -380.484457546 -380.484457546 Force two-norm initial, final = 0.558288 3.42762e-11 Force max component initial, final = 0.380857 2.51988e-11 Final line search alpha, max atom move = 1 2.51988e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46044 | 0.46044 | 0.46044 | 0.0 | 82.10 Neigh | 0.031703 | 0.031703 | 0.031703 | 0.0 | 5.65 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 3.03 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.05096 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688917 -380.3983 -380.3983 117.32094 154.98562 -284.68436 481.66157 -380.3983 0 689000 -380.3991 -380.3991 -5.7641683 4.5972201 4.6886838 -26.578409 -380.3991 0 689100 -380.39913 -380.39913 -1.2855936 0.6107211 -2.8237292 -1.6437727 -380.39913 0 689200 -380.39913 -380.39913 0.043119416 0.14287563 -0.077948652 0.06443127 -380.39913 0 689300 -380.39913 -380.39913 0.0015152981 0.031184334 -0.020070255 -0.0065681846 -380.39913 0 689400 -380.39913 -380.39913 0.00011404984 0.00011265011 0.00010383772 0.00012566171 -380.39913 0 689500 -380.39913 -380.39913 3.864693e-09 8.1866778e-09 -8.7498427e-09 1.2157244e-08 -380.39913 0 689533 -380.39913 -380.39913 -1.242305e-08 -5.242973e-09 -6.9318439e-09 -2.5094334e-08 -380.39913 0 Loop time of 0.746765 on 1 procs for 616 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 = -380.398298467 -380.399126735 -380.399126735 Force two-norm initial, final = 0.513894 2.52292e-11 Force max component initial, final = 0.420614 2.19105e-11 Final line search alpha, max atom move = 1 2.19105e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59254 | 0.59254 | 0.59254 | 0.0 | 79.35 Neigh | 0.05996 | 0.05996 | 0.05996 | 0.0 | 8.03 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 3.29 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06886 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 689533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689533 -380.29094 -380.29094 78.466489 -24.497531 -248.84598 508.74298 -380.29094 0 689600 -380.29187 -380.29187 16.170817 -0.97581389 25.840899 23.647366 -380.29187 0 689700 -380.29191 -380.29191 -3.9148042 -3.4950076 -3.3027813 -4.9466237 -380.29191 0 689800 -380.29191 -380.29191 -0.19094717 -1.5547739 2.7681276 -1.7861952 -380.29191 0 689900 -380.29191 -380.29191 -0.22812534 -0.33727844 -0.30429677 -0.042800809 -380.29191 0 690000 -380.29191 -380.29191 0.0018339545 -0.0028438664 0.007567095 0.00077863484 -380.29191 0 690100 -380.29191 -380.29191 0.00090720681 0.00046389807 0.00061670939 0.001641013 -380.29191 0 690200 -380.29191 -380.29191 3.9932982e-06 6.4190141e-06 4.8168491e-06 7.440314e-07 -380.29191 0 690262 -380.29191 -380.29191 1.2152643e-07 9.8405809e-08 1.4983596e-07 1.1633751e-07 -380.29191 0 Loop time of 0.86145 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.290936213 -380.291911435 -380.291911435 Force two-norm initial, final = 0.504209 3.08055e-10 Force max component initial, final = 0.444311 1.30891e-10 Final line search alpha, max atom move = 1 1.30891e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69874 | 0.69874 | 0.69874 | 0.0 | 81.11 Neigh | 0.05555 | 0.05555 | 0.05555 | 0.0 | 6.45 Comm | 0.027489 | 0.027489 | 0.027489 | 0.0 | 3.19 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.09 Other | | 0.0787 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690262 -380.16546 -380.16546 44.789176 -188.00669 -206.5145 528.88872 -380.16546 0 690300 -380.16665 -380.16665 -47.226129 -16.527643 -67.563986 -57.586759 -380.16665 0 690400 -380.16671 -380.16671 5.1629979 6.3938242 4.7604703 4.3346994 -380.16671 0 690500 -380.16671 -380.16671 0.047013549 0.052682836 0.12615788 -0.037800073 -380.16671 0 690600 -380.16671 -380.16671 0.010143709 0.0095880114 0.0033022079 0.017540909 -380.16671 0 690700 -380.16671 -380.16671 -4.6933298e-05 -5.6460521e-05 -3.5404055e-05 -4.8935317e-05 -380.16671 0 690765 -380.16671 -380.16671 -6.3319019e-07 -8.6871149e-07 -8.0924697e-07 -2.2161212e-07 -380.16671 0 Loop time of 0.625205 on 1 procs for 503 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.165460642 -380.166713158 -380.166713158 Force two-norm initial, final = 0.534456 1.05895e-09 Force max component initial, final = 0.461945 7.58923e-10 Final line search alpha, max atom move = 1 7.58923e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50006 | 0.50006 | 0.50006 | 0.0 | 79.98 Neigh | 0.04606 | 0.04606 | 0.04606 | 0.0 | 7.37 Comm | 0.020283 | 0.020283 | 0.020283 | 0.0 | 3.24 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05809 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 690765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690765 -380.02629 -380.02629 4.9695216 -356.13231 -181.51929 552.56016 -380.02629 0 690800 -380.02799 -380.02799 -17.906306 1.6642567 -17.074752 -38.308421 -380.02799 0 690900 -380.02807 -380.02807 0.41801777 0.12393185 1.601471 -0.47134958 -380.02807 0 691000 -380.02807 -380.02807 -0.58842022 -1.3246169 -0.46304349 0.022399683 -380.02807 0 691100 -380.02807 -380.02807 -0.15919096 -0.091400575 -0.2872902 -0.098882117 -380.02807 0 691151 -380.02807 -380.02807 -0.0069837937 -0.0104959 -0.0091133159 -0.0013421652 -380.02807 0 Loop time of 0.479111 on 1 procs for 386 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.026294095 -380.028074342 -380.028074342 Force two-norm initial, final = 0.611332 1.53013e-05 Force max component initial, final = 0.482655 9.17106e-06 Final line search alpha, max atom move = 1 9.17106e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38711 | 0.38711 | 0.38711 | 0.0 | 80.80 Neigh | 0.031237 | 0.031237 | 0.031237 | 0.0 | 6.52 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 3.24 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.0447 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 691151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691151 -379.87866 -379.87866 -12.25387 -456.66295 -148.57535 568.47668 -379.87866 0 691200 -379.881 -379.881 19.809649 18.05148 21.997536 19.379931 -379.881 0 691300 -379.88109 -379.88109 -3.2438431 -2.7709792 -1.8234715 -5.1370785 -379.88109 0 691400 -379.88109 -379.88109 0.20832805 0.29432104 0.11389676 0.21676635 -379.88109 0 691500 -379.88109 -379.88109 0.013958633 -0.05248779 0.032374035 0.061989654 -379.88109 0 691600 -379.88109 -379.88109 5.9988915e-07 4.2912941e-05 -3.1041566e-05 -1.0071707e-05 -379.88109 0 691700 -379.88109 -379.88109 1.8304361e-08 4.4164436e-08 2.8353446e-08 -1.7604798e-08 -379.88109 0 691758 -379.88109 -379.88109 9.9176741e-09 3.5683483e-08 8.8428399e-09 -1.4773301e-08 -379.88109 0 Loop time of 0.713438 on 1 procs for 607 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 = -379.878657302 -379.881086554 -379.881086554 Force two-norm initial, final = 0.669797 3.49563e-11 Force max component initial, final = 0.496592 3.11842e-11 Final line search alpha, max atom move = 1 3.11842e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59954 | 0.59954 | 0.59954 | 0.0 | 84.03 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 3.20 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 3.07 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.10 Other | | 0.06828 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691758 -379.84275 -379.84275 18.88239 27.37183 -113.45876 142.7341 -379.84275 0 691800 -379.84289 -379.84289 -2.0274986 -7.4256912 1.6272616 -0.28406611 -379.84289 0 691900 -379.8429 -379.8429 -5.6046252 -5.7889317 -4.4664242 -6.5585198 -379.8429 0 692000 -379.8429 -379.8429 -3.7917969 -3.6563399 -3.3380146 -4.3810361 -379.8429 0 692100 -379.8429 -379.8429 -2.3676871 -2.6246138 -2.4229591 -2.0554883 -379.8429 0 692200 -379.84291 -379.84291 0.37033039 0.27988979 0.33963355 0.49146783 -379.84291 0 692300 -379.84291 -379.84291 0.0052917814 0.0074535045 0.01120865 -0.0027868104 -379.84291 0 692400 -379.84291 -379.84291 -0.00053485619 0.00031913823 0.0022187211 -0.0041424279 -379.84291 0 692500 -379.84291 -379.84291 -2.3525256e-05 -2.5360527e-05 -2.5022104e-05 -2.0193136e-05 -379.84291 0 692600 -379.84291 -379.84291 1.405835e-09 5.3284459e-08 -3.3027422e-08 -1.6039532e-08 -379.84291 0 692648 -379.84291 -379.84291 1.0463421e-09 5.620924e-10 5.0240336e-10 2.0745305e-09 -379.84291 0 Loop time of 1.03327 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.842754298 -379.842906577 -379.842906577 Force two-norm initial, final = 0.165557 3.63413e-12 Force max component initial, final = 0.124697 1.81228e-12 Final line search alpha, max atom move = 1 1.81228e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88585 | 0.88585 | 0.88585 | 0.0 | 85.73 Neigh | 0.014212 | 0.014212 | 0.014212 | 0.0 | 1.38 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 3.00 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.10 Other | | 0.101 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692648 -379.68576 -379.68576 47.093362 -383.05053 -82.846421 607.17704 -379.68576 0 692700 -379.68925 -379.68925 -8.5303386 -32.216297 -3.2957572 9.9210389 -379.68925 0 692800 -379.6894 -379.6894 -4.6549246 -10.06345 -15.434532 11.533208 -379.6894 0 692900 -379.6894 -379.6894 1.8612092 1.8516481 0.046188302 3.6857912 -379.6894 0 693000 -379.6894 -379.6894 0.42550333 0.47049141 0.56158769 0.24443089 -379.6894 0 693100 -379.6894 -379.6894 1.9513754e-05 7.8691932e-05 2.45732e-05 -4.4723869e-05 -379.6894 0 693200 -379.6894 -379.6894 2.1700812e-06 1.4989514e-05 2.1303003e-05 -2.9782273e-05 -379.6894 0 693300 -379.6894 -379.6894 -3.0200234e-08 -2.8612703e-08 -4.1314768e-08 -2.067323e-08 -379.6894 0 693342 -379.6894 -379.6894 -2.5362881e-08 -6.4729619e-08 -8.8740354e-09 -2.484988e-09 -379.6894 0 Loop time of 0.893081 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 = -379.685755395 -379.689402816 -379.689402816 Force two-norm initial, final = 0.659888 5.73061e-11 Force max component initial, final = 0.530471 5.6582e-11 Final line search alpha, max atom move = 1 5.6582e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67836 | 0.67836 | 0.67836 | 0.0 | 75.96 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 11.81 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 3.44 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07766 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693342 -379.54256 -379.54256 108.21161 -268.58066 -13.867577 607.08305 -379.54256 0 693400 -379.54647 -379.54647 -26.17059 44.031419 -75.211983 -47.331205 -379.54647 0 693500 -379.54657 -379.54657 1.0442104 -10.451395 9.5149497 4.0690764 -379.54657 0 693600 -379.54657 -379.54657 0.44185241 -4.1857358 3.7922954 1.7189976 -379.54657 0 693700 -379.54657 -379.54657 0.098189974 0.19751912 0.033361096 0.063689701 -379.54657 0 693800 -379.54657 -379.54657 0.0035105923 0.0018912221 0.039806482 -0.031165927 -379.54657 0 693900 -379.54657 -379.54657 0.00012256995 -5.2100742e-06 0.00020982282 0.00016309711 -379.54657 0 694000 -379.54657 -379.54657 1.8227522e-06 1.5521784e-05 -1.9017725e-05 8.9641973e-06 -379.54657 0 694100 -379.54657 -379.54657 -1.3202796e-06 5.8859693e-07 -2.5170446e-06 -2.032391e-06 -379.54657 0 694200 -379.54657 -379.54657 -2.72064e-09 -1.5634087e-08 -5.0885142e-09 1.2560681e-08 -379.54657 0 694206 -379.54657 -379.54657 -2.0709308e-08 -3.4258132e-08 -1.6137099e-08 -1.1732695e-08 -379.54657 0 Loop time of 1.04067 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.542559301 -379.546571745 -379.546571745 Force two-norm initial, final = 0.611966 3.54472e-11 Force max component initial, final = 0.53051 2.99539e-11 Final line search alpha, max atom move = 1 2.99539e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86974 | 0.86974 | 0.86974 | 0.0 | 83.58 Neigh | 0.038574 | 0.038574 | 0.038574 | 0.0 | 3.71 Comm | 0.031769 | 0.031769 | 0.031769 | 0.0 | 3.05 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.10 Other | | 0.09931 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 694206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694206 -379.4185 -379.4185 162.48216 -167.98218 38.19829 617.23038 -379.4185 0 694300 -379.42262 -379.42262 -0.30592966 -3.7556193 2.5919596 0.24587065 -379.42262 0 694400 -379.42263 -379.42263 1.702717 1.329089 2.7665079 1.0125543 -379.42263 0 694500 -379.42263 -379.42263 -2.6422855 -1.0621942 -1.5416993 -5.3229629 -379.42263 0 694600 -379.42263 -379.42263 -0.0074365899 -0.046084124 0.069844913 -0.046070558 -379.42263 0 694700 -379.42263 -379.42263 0.00020385166 0.0030145002 -0.00048546209 -0.0019174831 -379.42263 0 694705 -379.42263 -379.42263 -0.00058737821 -0.00077523914 -0.0006151774 -0.0003717181 -379.42263 0 Loop time of 0.628367 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.41850434 -379.42263352 -379.42263352 Force two-norm initial, final = 0.589786 1.11645e-06 Force max component initial, final = 0.539558 6.78084e-07 Final line search alpha, max atom move = 1 6.78084e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50975 | 0.50975 | 0.50975 | 0.0 | 81.12 Neigh | 0.039497 | 0.039497 | 0.039497 | 0.0 | 6.29 Comm | 0.019724 | 0.019724 | 0.019724 | 0.0 | 3.14 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.05867 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 69 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 : 694705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694705 -379.32001 -379.32001 187.74773 -128.54778 69.237454 622.55352 -379.32001 0 694800 -379.32378 -379.32378 -5.8499432 -5.1479821 -72.186781 59.784933 -379.32378 0 694900 -379.32384 -379.32384 3.9009122 4.4999134 5.3294586 1.8733646 -379.32384 0 695000 -379.32384 -379.32384 0.43005305 0.26980315 0.65238601 0.36796999 -379.32384 0 695058 -379.32384 -379.32384 0.00067228618 -0.033985113 0.015825943 0.020176028 -379.32384 0 Loop time of 0.457739 on 1 procs for 353 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 = -379.320011082 -379.323839106 -379.323839106 Force two-norm initial, final = 0.581885 3.78196e-05 Force max component initial, final = 0.544447 2.97398e-05 Final line search alpha, max atom move = 1 2.97398e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34315 | 0.34315 | 0.34315 | 0.0 | 74.97 Neigh | 0.059756 | 0.059756 | 0.059756 | 0.0 | 13.05 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 3.42 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03871 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695058 -379.24889 -379.24889 127.93963 -252.39366 74.407089 561.80548 -379.24889 0 695100 -379.25125 -379.25125 42.390367 66.779087 110.07652 -49.68451 -379.25125 0 695200 -379.25151 -379.25151 -14.646665 -12.661128 -26.853147 -4.4257212 -379.25151 0 695300 -379.25151 -379.25151 1.1107282 -2.2752474 -0.5277941 6.1352261 -379.25151 0 695400 -379.25151 -379.25151 8.0133802 8.0107876 9.3392735 6.6900796 -379.25151 0 695500 -379.25151 -379.25151 -0.3469353 -1.0101878 -1.378698 1.34808 -379.25151 0 695600 -379.25151 -379.25151 0.011696328 -0.27734674 0.10664671 0.20578901 -379.25151 0 695700 -379.25151 -379.25151 0.0059003902 -0.01042178 -0.0176003 0.045723251 -379.25151 0 695800 -379.25151 -379.25151 -0.00033469576 -0.00036805931 -0.00036571267 -0.0002703153 -379.25151 0 695900 -379.25151 -379.25151 -4.7933505e-08 1.1750075e-06 9.5374153e-07 -2.2725496e-06 -379.25151 0 695987 -379.25151 -379.25151 -2.9050306e-09 -1.2987698e-09 -3.1484768e-09 -4.2678451e-09 -379.25151 0 Loop time of 1.18927 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.248893155 -379.251514076 -379.251514076 Force two-norm initial, final = 0.555527 1.1142e-11 Force max component initial, final = 0.491561 3.73382e-12 Final line search alpha, max atom move = 1 3.73382e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93494 | 0.93494 | 0.93494 | 0.0 | 78.61 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 9.21 Comm | 0.038703 | 0.038703 | 0.038703 | 0.0 | 3.25 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.09 Other | | 0.1048 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 695987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695987 -379.20045 -379.20045 16.989289 -418.59155 45.393461 424.16596 -379.20045 0 696000 -379.20131 -379.20131 184.9588 196.07851 124.3391 234.4588 -379.20131 0 696100 -379.20165 -379.20165 -1.6959541 1.3890616 -0.98136584 -5.4955581 -379.20165 0 696200 -379.20165 -379.20165 -1.218235 -1.6729772 -2.4485208 0.46679312 -379.20165 0 696300 -379.20165 -379.20165 -0.066246522 -0.17750172 -0.19524788 0.17401004 -379.20165 0 696400 -379.20165 -379.20165 -0.0031081852 -0.0027136295 -0.0063816709 -0.0002292552 -379.20165 0 696500 -379.20165 -379.20165 -7.2986008e-06 -1.7697687e-06 6.8667313e-06 -2.6992765e-05 -379.20165 0 696600 -379.20165 -379.20165 2.7053939e-06 2.0829483e-05 7.9603469e-07 -1.3509336e-05 -379.20165 0 696700 -379.20165 -379.20165 2.0552424e-09 -2.7918205e-09 1.8271861e-09 7.1303616e-09 -379.20165 0 696748 -379.20165 -379.20165 1.2497941e-07 1.1325929e-07 1.3092606e-07 1.3075288e-07 -379.20165 0 Loop time of 0.908976 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.200451619 -379.201654442 -379.201654442 Force two-norm initial, final = 0.527569 1.9062e-10 Force max component initial, final = 0.371279 1.14615e-10 Final line search alpha, max atom move = 1 1.14615e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75209 | 0.75209 | 0.75209 | 0.0 | 82.74 Neigh | 0.044835 | 0.044835 | 0.044835 | 0.0 | 4.93 Comm | 0.02773 | 0.02773 | 0.02773 | 0.0 | 3.05 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.08328 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 696748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696748 -379.17191 -379.17191 -11.369788 -320.10671 1.5842049 284.41314 -379.17191 0 696800 -379.17227 -379.17227 2.914668 -8.1582575 0.58421048 16.318051 -379.17227 0 696900 -379.17235 -379.17235 -0.34444552 -6.9039671 -1.7597622 7.6303927 -379.17235 0 697000 -379.17236 -379.17236 -0.21015318 -1.7054555 0.7111851 0.36381082 -379.17236 0 697100 -379.17236 -379.17236 -0.00023414457 -0.00099082698 0.00092324239 -0.00063484911 -379.17236 0 697200 -379.17236 -379.17236 -4.77011e-06 -4.3284694e-06 -6.8830414e-06 -3.0988191e-06 -379.17236 0 697300 -379.17236 -379.17236 -9.6929459e-09 -4.7540616e-08 5.2960795e-08 -3.4499017e-08 -379.17236 0 697400 -379.17236 -379.17236 3.057413e-09 5.5645938e-09 4.5367984e-09 -9.2915313e-10 -379.17236 0 697452 -379.17236 -379.17236 -3.838894e-09 -3.4036168e-08 -5.1955769e-09 2.7715063e-08 -379.17236 0 Loop time of 0.878262 on 1 procs for 704 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.171905049 -379.17235825 -379.17235825 Force two-norm initial, final = 0.376698 4.00423e-11 Force max component initial, final = 0.280254 2.9808e-11 Final line search alpha, max atom move = 1 2.9808e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71859 | 0.71859 | 0.71859 | 0.0 | 81.82 Neigh | 0.052669 | 0.052669 | 0.052669 | 0.0 | 6.00 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 3.08 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.10 Other | | 0.07896 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 91 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 : 697452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697452 -379.16433 -379.16433 15.855427 -72.32658 -10.110146 130.003 -379.16433 0 697500 -379.16441 -379.16441 3.1621548 -13.23379 11.839624 10.880631 -379.16441 0 697600 -379.16443 -379.16443 -0.4117406 4.1212812 -1.6954895 -3.6610135 -379.16443 0 697700 -379.16443 -379.16443 2.0432201 1.1596501 2.0218362 2.948174 -379.16443 0 697800 -379.16443 -379.16443 -0.55531922 -0.78077866 0.12213866 -1.0073177 -379.16443 0 697900 -379.16443 -379.16443 0.0017965442 0.0017134137 0.0017616581 0.0019145606 -379.16443 0 698000 -379.16443 -379.16443 3.4991103e-05 1.0583518e-05 5.3208115e-05 4.1181676e-05 -379.16443 0 698100 -379.16443 -379.16443 7.7502784e-08 -5.1391488e-08 -7.9589644e-07 1.0797963e-06 -379.16443 0 698200 -379.16443 -379.16443 -9.2677021e-09 -2.3605919e-08 5.2910398e-08 -5.7107586e-08 -379.16443 0 698228 -379.16443 -379.16443 -6.2309913e-09 -5.8297898e-08 1.1798989e-08 2.7805934e-08 -379.16443 0 Loop time of 0.925253 on 1 procs for 776 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 = -379.164327692 -379.164430083 -379.164430083 Force two-norm initial, final = 0.13163 5.82929e-11 Force max component initial, final = 0.11383 5.10508e-11 Final line search alpha, max atom move = 1 5.10508e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78469 | 0.78469 | 0.78469 | 0.0 | 84.81 Neigh | 0.025527 | 0.025527 | 0.025527 | 0.0 | 2.76 Comm | 0.027542 | 0.027542 | 0.027542 | 0.0 | 2.98 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.08645 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698228 -379.17819 -379.17819 45.676298 197.96611 -3.6098177 -57.327399 -379.17819 0 698300 -379.17826 -379.17826 2.3628643 -0.36638922 -1.7064628 9.161445 -379.17826 0 698400 -379.17827 -379.17827 -0.18384947 -1.2815691 -1.1856699 1.9156906 -379.17827 0 698500 -379.17827 -379.17827 -0.35447921 0.27173321 -0.30418209 -1.0309888 -379.17827 0 698600 -379.17827 -379.17827 0.0043876853 0.013642161 0.016698295 -0.0171774 -379.17827 0 698642 -379.17827 -379.17827 0.010929082 -0.015815373 0.016308954 0.032293663 -379.17827 0 Loop time of 0.501972 on 1 procs for 414 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 = -379.178191374 -379.178265563 -379.178265563 Force two-norm initial, final = 0.181093 3.69986e-05 Force max component initial, final = 0.173349 2.828e-05 Final line search alpha, max atom move = 1 2.828e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42291 | 0.42291 | 0.42291 | 0.0 | 84.25 Neigh | 0.016927 | 0.016927 | 0.016927 | 0.0 | 3.37 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 2.97 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.10 Other | | 0.04663 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698642 -379.2127 -379.2127 31.795538 388.52107 -12.591192 -280.54327 -379.2127 0 698700 -379.21318 -379.21318 -21.247689 -6.1836177 -42.355475 -15.203974 -379.21318 0 698800 -379.2132 -379.2132 8.434346 8.8217368 3.6469307 12.83437 -379.2132 0 698900 -379.2132 -379.2132 -1.6361508 -3.135639 -0.90497974 -0.86783369 -379.2132 0 699000 -379.2132 -379.2132 -0.11883904 0.66639673 0.0048331617 -1.027747 -379.2132 0 699100 -379.2132 -379.2132 0.009092966 0.012144383 0.005268848 0.0098656668 -379.2132 0 699200 -379.2132 -379.2132 -2.4491288e-05 -1.7032532e-05 -6.9172907e-05 1.2731574e-05 -379.2132 0 699300 -379.2132 -379.2132 1.3277171e-07 2.7203694e-06 4.6517287e-06 -6.9737829e-06 -379.2132 0 699400 -379.2132 -379.2132 2.6211898e-07 4.3813621e-07 1.2134217e-07 2.2687855e-07 -379.2132 0 699500 -379.2132 -379.2132 3.5191955e-08 6.1783473e-08 6.1351489e-09 3.7657244e-08 -379.2132 0 699578 -379.2132 -379.2132 1.8277999e-09 -4.0727772e-09 4.8475223e-09 4.7086547e-09 -379.2132 0 Loop time of 1.17317 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212700481 -379.213203411 -379.213203411 Force two-norm initial, final = 0.421738 7.78777e-12 Force max component initial, final = 0.340211 4.2447e-12 Final line search alpha, max atom move = 1 4.2447e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98017 | 0.98017 | 0.98017 | 0.0 | 83.55 Neigh | 0.048777 | 0.048777 | 0.048777 | 0.0 | 4.16 Comm | 0.035102 | 0.035102 | 0.035102 | 0.0 | 2.99 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.09 Other | | 0.1078 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699578 -379.26788 -379.26788 -68.140835 381.297 -47.596915 -538.12259 -379.26788 0 699600 -379.26936 -379.26936 205.96406 301.01043 231.54795 85.333813 -379.26936 0 699700 -379.26969 -379.26969 0.83256512 3.6027463 -6.3838217 5.2787708 -379.26969 0 699800 -379.2697 -379.2697 0.024394773 0.38380993 -1.289695 0.97906935 -379.2697 0 699900 -379.2697 -379.2697 0.13791808 0.22371125 0.50935143 -0.31930846 -379.2697 0 700000 -379.2697 -379.2697 -0.00018222148 -0.0017674747 0.0012009166 1.9893612e-05 -379.2697 0 700100 -379.2697 -379.2697 -4.3751543e-05 -3.1061418e-05 -5.3696611e-05 -4.64966e-05 -379.2697 0 700200 -379.2697 -379.2697 -5.2233885e-09 2.2919614e-10 -9.9803663e-08 8.3904302e-08 -379.2697 0 700300 -379.2697 -379.2697 6.4131799e-09 2.0758909e-09 -7.5109714e-09 2.467462e-08 -379.2697 0 700307 -379.2697 -379.2697 -3.3362956e-08 -2.8343429e-08 -2.192663e-08 -4.9818808e-08 -379.2697 0 Loop time of 0.925946 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.267875424 -379.269698945 -379.269698945 Force two-norm initial, final = 0.584961 5.43583e-11 Force max component initial, final = 0.471169 4.36281e-11 Final line search alpha, max atom move = 1 4.36281e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7651 | 0.7651 | 0.7651 | 0.0 | 82.63 Neigh | 0.048088 | 0.048088 | 0.048088 | 0.0 | 5.19 Comm | 0.027921 | 0.027921 | 0.027921 | 0.0 | 3.02 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.08375 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 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 : 700307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700307 -379.34882 -379.34882 -247.41872 135.20797 -70.10976 -807.35437 -379.34882 0 700400 -379.35316 -379.35316 9.7865122 10.453324 9.3764074 9.5298049 -379.35316 0 700500 -379.35319 -379.35319 -0.44417809 -2.194645 -2.0084295 2.8705403 -379.35319 0 700600 -379.35319 -379.35319 -0.05697149 1.5022818 0.20758238 -1.8807786 -379.35319 0 700700 -379.35319 -379.35319 0.084351432 1.7471478 -2.1022291 0.60813558 -379.35319 0 700800 -379.35319 -379.35319 -0.022670729 -0.027171631 -0.045107265 0.0042667092 -379.35319 0 700900 -379.35319 -379.35319 -0.00061767021 -0.011243103 0.019065743 -0.0096756509 -379.35319 0 701000 -379.35319 -379.35319 0.0024177824 0.004445894 0.00092422895 0.0018832241 -379.35319 0 701100 -379.35319 -379.35319 3.5493353e-05 3.5225377e-05 2.9640939e-05 4.1613744e-05 -379.35319 0 701200 -379.35319 -379.35319 -1.3189589e-09 3.4289444e-09 9.8640055e-10 -8.3722215e-09 -379.35319 0 701283 -379.35319 -379.35319 -2.9080381e-09 -3.1093266e-09 -2.5879746e-09 -3.0268131e-09 -379.35319 0 Loop time of 1.21002 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.348822696 -379.353192646 -379.353192646 Force two-norm initial, final = 0.733195 7.19279e-12 Force max component initial, final = 0.706702 2.71988e-12 Final line search alpha, max atom move = 1 2.71988e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 83.12 Neigh | 0.056078 | 0.056078 | 0.056078 | 0.0 | 4.63 Comm | 0.036544 | 0.036544 | 0.036544 | 0.0 | 3.02 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.09 Other | | 0.1103 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 701283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701283 -379.46317 -379.46317 -332.72896 10.322459 -63.266368 -945.24299 -379.46317 0 701300 -379.4677 -379.4677 -77.280045 -69.765678 -86.096836 -75.977621 -379.4677 0 701400 -379.46901 -379.46901 -41.645259 -41.443399 -43.18575 -40.306627 -379.46901 0 701500 -379.46906 -379.46906 1.6727521 4.9721907 2.3007142 -2.2546487 -379.46906 0 701600 -379.46907 -379.46907 -0.21079037 -1.2189959 -5.2935749 5.8801996 -379.46907 0 701700 -379.46907 -379.46907 -0.072466471 -0.12495113 -0.38191994 0.28947166 -379.46907 0 701800 -379.46907 -379.46907 -0.00012311645 -0.0014591028 0.0014475362 -0.00035778277 -379.46907 0 701900 -379.46907 -379.46907 1.362127e-05 -2.1972003e-06 1.7272488e-05 2.5788521e-05 -379.46907 0 702000 -379.46907 -379.46907 -1.8107425e-06 -1.7229811e-06 -1.8005952e-06 -1.9086512e-06 -379.46907 0 702100 -379.46907 -379.46907 -9.8286866e-09 -1.8156078e-09 -7.3403957e-09 -2.0330056e-08 -379.46907 0 702122 -379.46907 -379.46907 -4.0053385e-09 -6.650376e-09 -2.4372126e-09 -2.9284269e-09 -379.46907 0 Loop time of 1.08016 on 1 procs for 839 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 = -379.463167009 -379.469071777 -379.469071777 Force two-norm initial, final = 0.849897 6.82274e-12 Force max component initial, final = 0.826953 5.81435e-12 Final line search alpha, max atom move = 1 5.81435e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88056 | 0.88056 | 0.88056 | 0.0 | 81.52 Neigh | 0.069661 | 0.069661 | 0.069661 | 0.0 | 6.45 Comm | 0.033258 | 0.033258 | 0.033258 | 0.0 | 3.08 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.09 Other | | 0.0955 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 119 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702122 -379.60826 -379.60826 -286.95787 90.007293 -27.870419 -923.0105 -379.60826 0 702200 -379.6136 -379.6136 36.290707 46.184536 28.118312 34.569273 -379.6136 0 702300 -379.61375 -379.61375 4.4981995 3.3749254 5.1985481 4.9211251 -379.61375 0 702400 -379.61375 -379.61375 -2.2821182 -2.9032477 -5.0800022 1.1368954 -379.61375 0 702500 -379.61375 -379.61375 -0.097246728 -4.3975781 1.6958872 2.4099507 -379.61375 0 702600 -379.61375 -379.61375 -0.0025213885 -0.024557162 0.12323169 -0.10623869 -379.61375 0 702700 -379.61375 -379.61375 -0.00226732 -0.0063223145 -0.0013793018 0.00089965639 -379.61375 0 702800 -379.61375 -379.61375 5.1509491e-06 6.9240343e-05 -8.3002934e-05 2.9215438e-05 -379.61375 0 702900 -379.61375 -379.61375 -2.1313994e-06 -1.9406698e-06 -2.2109208e-06 -2.2426076e-06 -379.61375 0 703000 -379.61375 -379.61375 -3.2094219e-10 1.7993778e-08 -4.5328296e-08 2.6371692e-08 -379.61375 0 703075 -379.61375 -379.61375 -2.7770301e-09 7.7375382e-09 -4.3779479e-09 -1.169068e-08 -379.61375 0 Loop time of 1.2261 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.608264034 -379.613753271 -379.613753271 Force two-norm initial, final = 0.837516 1.3895e-11 Force max component initial, final = 0.807033 1.02228e-11 Final line search alpha, max atom move = 1 1.02228e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 82.17 Neigh | 0.07091 | 0.07091 | 0.07091 | 0.0 | 5.78 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 3.01 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.09 Other | | 0.1094 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 121 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 : 703075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703075 -379.77275 -379.77275 -181.26025 253.89372 27.779264 -825.45373 -379.77275 0 703100 -379.77679 -379.77679 -33.688076 -5.4257942 -59.570976 -36.067458 -379.77679 0 703200 -379.77718 -379.77718 2.1070538 1.7041563 -1.0460217 5.6630267 -379.77718 0 703300 -379.77719 -379.77719 -1.4288784 -1.6813416 -1.7434405 -0.86185295 -379.77719 0 703400 -379.77719 -379.77719 1.2095043 2.7297953 0.047126027 0.85159156 -379.77719 0 703500 -379.77719 -379.77719 -0.52714705 -1.091013 -0.47812131 -0.012306817 -379.77719 0 703600 -379.77719 -379.77719 -0.0042707442 -0.092276021 0.079498751 -3.4961878e-05 -379.77719 0 703700 -379.77719 -379.77719 -0.021981512 -0.25471926 0.15116573 0.037608994 -379.77719 0 703800 -379.77719 -379.77719 -0.035837411 0.045792574 -0.16088257 0.0075777626 -379.77719 0 703900 -379.77719 -379.77719 -5.2720143e-05 -1.5291852e-05 -0.00014556267 2.6940914e-06 -379.77719 0 704000 -379.77719 -379.77719 -1.7926158e-07 -1.2594392e-07 -8.1663861e-08 -3.3017695e-07 -379.77719 0 704042 -379.77719 -379.77719 -4.1779224e-08 -2.5443491e-08 -2.0842381e-08 -7.9051802e-08 -379.77719 0 Loop time of 1.18873 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772747919 -379.777190962 -379.777190962 Force two-norm initial, final = 0.783683 1.14781e-10 Force max component initial, final = 0.721423 6.91016e-11 Final line search alpha, max atom move = 1 6.91016e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 84.71 Neigh | 0.036927 | 0.036927 | 0.036927 | 0.0 | 3.11 Comm | 0.034991 | 0.034991 | 0.034991 | 0.0 | 2.94 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.09 Other | | 0.1085 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 704042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704042 -379.94384 -379.94384 -74.078187 411.69875 93.120865 -727.05417 -379.94384 0 704100 -379.94724 -379.94724 -4.6629054 -4.254007 -1.1573613 -8.5773479 -379.94724 0 704200 -379.9473 -379.9473 6.5227333 5.0389054 2.4337267 12.095568 -379.9473 0 704300 -379.94731 -379.94731 -0.2405212 -0.21168828 -0.25796039 -0.25191495 -379.94731 0 704400 -379.94731 -379.94731 0.35187347 0.077815345 0.36661233 0.61119272 -379.94731 0 704500 -379.94731 -379.94731 0.0018577138 0.007695197 -0.014415468 0.012293413 -379.94731 0 704600 -379.94731 -379.94731 0.00041019731 0.0013017807 -0.0013015703 0.0012303816 -379.94731 0 704700 -379.94731 -379.94731 1.7808717e-05 1.9593397e-05 1.0376174e-05 2.345658e-05 -379.94731 0 704800 -379.94731 -379.94731 -3.9342591e-08 -2.0910136e-07 -3.6840375e-07 4.5947734e-07 -379.94731 0 704850 -379.94731 -379.94731 -6.605174e-08 -9.6169427e-08 -2.5336271e-08 -7.6649522e-08 -379.94731 0 Loop time of 1.01946 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.943838374 -379.947305388 -379.947305388 Force two-norm initial, final = 0.760715 1.10403e-10 Force max component initial, final = 0.635264 8.3992e-11 Final line search alpha, max atom move = 1 8.3992e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83598 | 0.83598 | 0.83598 | 0.0 | 82.00 Neigh | 0.061174 | 0.061174 | 0.061174 | 0.0 | 6.00 Comm | 0.030588 | 0.030588 | 0.030588 | 0.0 | 3.00 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.09 Other | | 0.0906 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 704850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704850 -380.11009 -380.11009 -22.727382 474.29761 148.91379 -691.39355 -380.11009 0 704900 -380.11285 -380.11285 -36.017072 -14.630404 -96.762959 3.342146 -380.11285 0 705000 -380.1129 -380.1129 -6.3581801 -8.0608258 -6.5774595 -4.4362551 -380.1129 0 705100 -380.1129 -380.1129 -0.92504426 -1.1990632 -1.9390002 0.36293065 -380.1129 0 705200 -380.1129 -380.1129 -0.38282423 -1.2643922 -1.0096529 1.1255724 -380.1129 0 705300 -380.1129 -380.1129 -0.013632989 0.027027133 0.0030524235 -0.070978522 -380.1129 0 705400 -380.1129 -380.1129 7.2021198e-05 -7.4020381e-05 0.001704048 -0.001413964 -380.1129 0 705500 -380.1129 -380.1129 8.6851873e-06 2.7629669e-05 -1.1289993e-06 -4.4510733e-07 -380.1129 0 705600 -380.1129 -380.1129 7.064257e-07 2.6037136e-06 3.6097908e-06 -4.0942273e-06 -380.1129 0 705700 -380.1129 -380.1129 -5.238282e-09 -8.0216948e-09 1.5437929e-09 -9.236944e-09 -380.1129 0 705745 -380.1129 -380.1129 -6.8444972e-09 -3.0765329e-09 -9.3198623e-09 -8.1370963e-09 -380.1129 0 Loop time of 1.09836 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.110086846 -380.112902961 -380.112902961 Force two-norm initial, final = 0.765417 1.13165e-11 Force max component initial, final = 0.604038 8.1421e-12 Final line search alpha, max atom move = 1 8.1421e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92997 | 0.92997 | 0.92997 | 0.0 | 84.67 Neigh | 0.034922 | 0.034922 | 0.034922 | 0.0 | 3.18 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 2.91 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.09 Other | | 0.1003 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705745 -380.26355 -380.26355 -72.456819 358.56211 165.86561 -741.79819 -380.26355 0 705800 -380.26593 -380.26593 116.81104 98.272378 137.285 114.87575 -380.26593 0 705900 -380.26602 -380.26602 9.4390682 8.3341792 9.7563543 10.226671 -380.26602 0 706000 -380.26602 -380.26602 -0.64970041 -0.70898823 -0.3429139 -0.8971991 -380.26602 0 706100 -380.26602 -380.26602 0.012218533 0.012310001 0.013440919 0.010904678 -380.26602 0 706200 -380.26602 -380.26602 -0.00072013791 -0.0011074441 -0.0030908082 0.0020378386 -380.26602 0 706300 -380.26602 -380.26602 -2.068214e-06 -1.9165362e-06 -2.0341643e-06 -2.2539415e-06 -380.26602 0 706400 -380.26602 -380.26602 -2.5153421e-08 -2.2495259e-08 -2.3971797e-08 -2.8993207e-08 -380.26602 0 706484 -380.26602 -380.26602 -2.9121851e-08 -2.4834374e-08 -2.9887598e-08 -3.264358e-08 -380.26602 0 Loop time of 0.916122 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 = -380.263547487 -380.266024227 -380.266024227 Force two-norm initial, final = 0.751937 4.50371e-11 Force max component initial, final = 0.648046 2.85275e-11 Final line search alpha, max atom move = 1 2.85275e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76791 | 0.76791 | 0.76791 | 0.0 | 83.82 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 4.09 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 2.94 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.08268 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706484 -380.39933 -380.39933 -145.95896 154.63873 168.0228 -760.53842 -380.39933 0 706500 -380.40106 -380.40106 130.78311 244.15005 10.931846 137.26742 -380.40106 0 706600 -380.40135 -380.40135 0.021544497 11.674307 -0.29156201 -11.318112 -380.40135 0 706700 -380.40136 -380.40136 -2.4028227 0.95681358 0.29699919 -8.4622809 -380.40136 0 706800 -380.40137 -380.40137 -0.34777369 -1.4336215 -1.0664416 1.4567421 -380.40137 0 706900 -380.40137 -380.40137 -0.22797295 0.015704659 -0.31035994 -0.38926356 -380.40137 0 707000 -380.40137 -380.40137 -0.010013021 -0.0026378594 -0.0090723745 -0.01832883 -380.40137 0 707100 -380.40137 -380.40137 -3.3333373e-05 -0.00010306102 -2.3191628e-05 2.6252528e-05 -380.40137 0 707200 -380.40137 -380.40137 -1.3130253e-07 -1.1130463e-07 -1.3921204e-07 -1.4339092e-07 -380.40137 0 707263 -380.40137 -380.40137 6.0700435e-09 1.2445237e-08 1.8290622e-09 3.935831e-09 -380.40137 0 Loop time of 0.984701 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.399328341 -380.401366584 -380.401366584 Force two-norm initial, final = 0.707528 1.21581e-11 Force max component initial, final = 0.664373 1.08684e-11 Final line search alpha, max atom move = 1 1.08684e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82454 | 0.82454 | 0.82454 | 0.0 | 83.73 Neigh | 0.040767 | 0.040767 | 0.040767 | 0.0 | 4.14 Comm | 0.029128 | 0.029128 | 0.029128 | 0.0 | 2.96 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.09 Other | | 0.08916 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 707263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707263 -380.51232 -380.51232 -180.48502 -37.449501 191.43614 -695.44171 -380.51232 0 707300 -380.51371 -380.51371 34.868187 20.303464 37.773361 46.527736 -380.51371 0 707400 -380.51385 -380.51385 -2.1658767 -3.086492 -1.524955 -1.8861831 -380.51385 0 707500 -380.51385 -380.51385 -0.050271498 -0.24865828 -0.51521784 0.61306163 -380.51385 0 707600 -380.51385 -380.51385 0.055573411 0.054352958 0.17837468 -0.066007403 -380.51385 0 707700 -380.51385 -380.51385 -0.0018255206 0.019409459 -0.010467518 -0.014418503 -380.51385 0 707800 -380.51385 -380.51385 -0.0017332446 -0.0020697133 -0.0015986749 -0.0015313457 -380.51385 0 707900 -380.51385 -380.51385 -0.00099871408 -0.0005963335 -0.00013219228 -0.0022676164 -380.51385 0 708000 -380.51385 -380.51385 -9.8477738e-07 -4.6755175e-06 -4.9514948e-06 6.6726802e-06 -380.51385 0 708100 -380.51385 -380.51385 5.8213382e-09 3.2839704e-09 4.7924221e-09 9.3876221e-09 -380.51385 0 708136 -380.51385 -380.51385 -2.2145233e-09 -3.639773e-09 -2.8865062e-09 -1.1729066e-10 -380.51385 0 Loop time of 1.09582 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.51231848 -380.51385124 -380.51385124 Force two-norm initial, final = 0.641318 6.31299e-12 Force max component initial, final = 0.60744 3.1786e-12 Final line search alpha, max atom move = 1 3.1786e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92212 | 0.92212 | 0.92212 | 0.0 | 84.15 Neigh | 0.041404 | 0.041404 | 0.041404 | 0.0 | 3.78 Comm | 0.032088 | 0.032088 | 0.032088 | 0.0 | 2.93 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.10 Other | | 0.09896 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708136 -380.59875 -380.59875 -213.51592 -250.79004 205.47801 -595.23573 -380.59875 0 708200 -380.59985 -380.59985 -7.274341 -9.9490724 -20.674436 8.8004855 -380.59985 0 708300 -380.59987 -380.59987 4.974354 0.082668862 7.5916792 7.248714 -380.59987 0 708400 -380.59988 -380.59988 0.39734735 0.30551904 1.1761702 -0.28964717 -380.59988 0 708500 -380.59988 -380.59988 0.013697218 0.015686047 0.049820921 -0.024415313 -380.59988 0 708600 -380.59988 -380.59988 -0.0086270161 -0.0090896838 -0.0063549689 -0.010436395 -380.59988 0 708700 -380.59988 -380.59988 -0.0002342478 -0.00036777737 0.00021449157 -0.00054945761 -380.59988 0 708800 -380.59988 -380.59988 -1.8108309e-07 -3.3180665e-06 5.9309261e-06 -3.1561088e-06 -380.59988 0 708900 -380.59988 -380.59988 5.1655977e-09 -6.4461136e-08 -1.2012047e-08 9.1969977e-08 -380.59988 0 708925 -380.59988 -380.59988 2.6548952e-09 -2.2247748e-08 1.8830253e-08 1.1382181e-08 -380.59988 0 Loop time of 1.0183 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.598751551 -380.599875292 -380.599875292 Force two-norm initial, final = 0.599673 2.83942e-11 Force max component initial, final = 0.519846 1.94286e-11 Final line search alpha, max atom move = 1 1.94286e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84662 | 0.84662 | 0.84662 | 0.0 | 83.14 Neigh | 0.049503 | 0.049503 | 0.049503 | 0.0 | 4.86 Comm | 0.03007 | 0.03007 | 0.03007 | 0.0 | 2.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.10 Other | | 0.09097 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708925 -380.65835 -380.65835 -253.25528 -476.33041 190.15352 -473.58896 -380.65835 0 709000 -380.65913 -380.65913 -2.7879556 20.999771 -21.492397 -7.8712404 -380.65913 0 709100 -380.65914 -380.65914 -0.063050253 -0.15498747 -0.13934665 0.10518336 -380.65914 0 709200 -380.65914 -380.65914 -0.067630991 -0.0045582511 0.049894775 -0.2482295 -380.65914 0 709300 -380.65914 -380.65914 0.013155976 -0.07639217 0.13348013 -0.017620033 -380.65914 0 709400 -380.65914 -380.65914 -8.0301588e-05 -0.002470329 -0.00084627056 0.0030756948 -380.65914 0 709500 -380.65914 -380.65914 3.4223584e-07 8.9082517e-07 2.402536e-07 -1.0437125e-07 -380.65914 0 709600 -380.65914 -380.65914 1.2900167e-07 5.5335316e-07 -3.1198844e-07 1.4564029e-07 -380.65914 0 709639 -380.65914 -380.65914 -1.7056028e-09 -9.6929509e-10 -1.1735728e-09 -2.9739405e-09 -380.65914 0 Loop time of 0.925191 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.658354567 -380.659137993 -380.659137993 Force two-norm initial, final = 0.614661 4.43227e-12 Force max component initial, final = 0.415935 2.59691e-12 Final line search alpha, max atom move = 1 2.59691e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78635 | 0.78635 | 0.78635 | 0.0 | 84.99 Neigh | 0.026936 | 0.026936 | 0.026936 | 0.0 | 2.91 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 2.85 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.09 Other | | 0.0845 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709639 -380.69256 -380.69256 -226.41161 -593.87948 211.88786 -297.24322 -380.69256 0 709700 -380.69296 -380.69296 -3.2914743 0.6350211 -3.2794619 -7.229982 -380.69296 0 709800 -380.69297 -380.69297 -0.34496995 -0.45358761 -0.23199101 -0.34933121 -380.69297 0 709900 -380.69297 -380.69297 -0.004740521 -0.0061164482 -0.028313492 0.020208377 -380.69297 0 710000 -380.69297 -380.69297 0.00071904646 0.00066208185 0.00073583254 0.00075922498 -380.69297 0 710100 -380.69297 -380.69297 1.2370999e-05 2.8703864e-05 2.7954722e-07 8.1295846e-06 -380.69297 0 710197 -380.69297 -380.69297 8.9209499e-10 2.948867e-09 2.0314377e-09 -2.3040197e-09 -380.69297 0 Loop time of 0.703983 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.692556791 -380.692969301 -380.692969301 Force two-norm initial, final = 0.610894 8.48033e-12 Force max component initial, final = 0.518484 2.57497e-12 Final line search alpha, max atom move = 1 2.57497e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59311 | 0.59311 | 0.59311 | 0.0 | 84.25 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 3.65 Comm | 0.020439 | 0.020439 | 0.020439 | 0.0 | 2.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.06398 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710197 -380.70192 -380.70192 -127.59174 -556.05765 268.26336 -94.980933 -380.70192 0 710200 -380.70205 -380.70205 -7.6604556 4.9746186 -18.067432 -9.8885536 -380.70205 0 710300 -380.7021 -380.7021 3.6363288 7.7542491 3.7869013 -0.63216393 -380.7021 0 710400 -380.7021 -380.7021 -1.9569241 -0.098547246 -1.7428864 -4.0293388 -380.7021 0 710500 -380.7021 -380.7021 0.72468428 0.83757271 0.34864335 0.98783678 -380.7021 0 710600 -380.7021 -380.7021 0.0075836583 -0.020037391 -0.017649476 0.060437843 -380.7021 0 710700 -380.7021 -380.7021 -1.1049432e-05 -3.9197511e-05 0.00012960166 -0.00012355245 -380.7021 0 710800 -380.7021 -380.7021 -1.1535451e-05 3.9400485e-05 -7.230072e-05 -1.7061183e-06 -380.7021 0 710804 -380.7021 -380.7021 -6.6014878e-05 1.9759603e-05 -0.0001937354 -2.4068842e-05 -380.7021 0 Loop time of 0.759034 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.701923355 -380.702101415 -380.702101415 Force two-norm initial, final = 0.545811 1.71446e-07 Force max component initial, final = 0.485385 1.6905e-07 Final line search alpha, max atom move = 1 1.6905e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65368 | 0.65368 | 0.65368 | 0.0 | 86.12 Neigh | 0.013299 | 0.013299 | 0.013299 | 0.0 | 1.75 Comm | 0.021271 | 0.021271 | 0.021271 | 0.0 | 2.80 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.06987 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 710804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710804 -380.68679 -380.68679 9.5919085 -395.61687 330.38235 94.010239 -380.68679 0 710900 -380.68691 -380.68691 -1.8413597 -4.4934218 -0.048854122 -0.98180327 -380.68691 0 711000 -380.68691 -380.68691 -0.16095012 0.12501911 -0.33325664 -0.27461282 -380.68691 0 711100 -380.68691 -380.68691 6.3474326e-05 -0.0012275005 -0.00043363839 0.0018515619 -380.68691 0 711200 -380.68691 -380.68691 -4.9134698e-05 -3.6039907e-05 -3.7304588e-05 -7.4059599e-05 -380.68691 0 711300 -380.68691 -380.68691 2.5533259e-08 7.3975657e-09 4.2725958e-08 2.6476253e-08 -380.68691 0 711377 -380.68691 -380.68691 -3.570962e-09 -5.2111075e-09 -3.0578962e-09 -2.4438823e-09 -380.68691 0 Loop time of 0.703647 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 = -380.686788576 -380.686909827 -380.686909827 Force two-norm initial, final = 0.457516 6.9893e-12 Force max component initial, final = 0.345305 4.54981e-12 Final line search alpha, max atom move = 1 4.54981e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60587 | 0.60587 | 0.60587 | 0.0 | 86.10 Neigh | 0.011087 | 0.011087 | 0.011087 | 0.0 | 1.58 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.86 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06577 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711377 -380.64843 -380.64843 153.61433 -189.51796 382.57543 267.78553 -380.64843 0 711400 -380.64863 -380.64863 5.0492501 29.896241 -6.0533366 -8.695154 -380.64863 0 711500 -380.64864 -380.64864 -0.37199034 0.15985857 -1.5429864 0.26715685 -380.64864 0 711600 -380.64864 -380.64864 2.1607547 2.2908159 3.0679808 1.1234674 -380.64864 0 711700 -380.64864 -380.64864 -0.87392391 -0.66031673 -1.2570328 -0.70442221 -380.64864 0 711800 -380.64864 -380.64864 0.17665281 0.28664366 0.086524368 0.15679041 -380.64864 0 711900 -380.64864 -380.64864 -0.00021373331 -0.0025896152 -0.0013990432 0.0033474585 -380.64864 0 712000 -380.64864 -380.64864 -2.4182444e-05 2.1358551e-05 1.5323734e-05 -0.00010922962 -380.64864 0 712100 -380.64864 -380.64864 -1.6162596e-08 -3.2372812e-09 1.4403002e-08 -5.9653509e-08 -380.64864 0 712200 -380.64864 -380.64864 -3.2166889e-08 -4.9027394e-08 -2.20875e-08 -2.5385773e-08 -380.64864 0 712274 -380.64864 -380.64864 9.8648973e-09 1.395142e-08 7.2896363e-09 8.3536354e-09 -380.64864 0 Loop time of 1.10504 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648426435 -380.648644766 -380.648644766 Force two-norm initial, final = 0.441426 1.58096e-11 Force max component initial, final = 0.333924 1.21811e-11 Final line search alpha, max atom move = 1 1.21811e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95933 | 0.95933 | 0.95933 | 0.0 | 86.81 Neigh | 0.010201 | 0.010201 | 0.010201 | 0.0 | 0.92 Comm | 0.030942 | 0.030942 | 0.030942 | 0.0 | 2.80 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.09 Other | | 0.1033 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712274 -380.5912 -380.5912 279.50259 -20.903097 408.68502 450.72584 -380.5912 0 712300 -380.59173 -380.59173 2.2473643 -1.1303468 -5.7003223 13.572762 -380.59173 0 712400 -380.59178 -380.59178 7.6070527 8.7720868 7.2927807 6.7562907 -380.59178 0 712500 -380.59178 -380.59178 -0.77456499 -0.73871725 -1.1165279 -0.46844978 -380.59178 0 712600 -380.59178 -380.59178 -0.0467482 -0.055630744 0.047685065 -0.13229892 -380.59178 0 712700 -380.59178 -380.59178 -0.00034956039 0.0016834216 0.0011831907 -0.0039152935 -380.59178 0 712800 -380.59178 -380.59178 -0.00013320391 -8.9404171e-05 -0.00019314627 -0.00011706129 -380.59178 0 712900 -380.59178 -380.59178 -3.174367e-07 -4.3443595e-06 -6.8865376e-06 1.0278587e-05 -380.59178 0 713000 -380.59178 -380.59178 -6.2133196e-09 1.9740988e-09 -1.0746359e-08 -9.8676986e-09 -380.59178 0 713100 -380.59178 -380.59178 -2.1434064e-09 -1.0296746e-08 6.8363715e-09 -2.9698444e-09 -380.59178 0 713102 -380.59178 -380.59178 -4.3948429e-09 -2.4433612e-09 -7.2725759e-09 -3.4685915e-09 -380.59178 0 Loop time of 1.07486 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591199441 -380.591779509 -380.591779509 Force two-norm initial, final = 0.53665 9.48296e-12 Force max component initial, final = 0.393447 6.34846e-12 Final line search alpha, max atom move = 1 6.34846e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8974 | 0.8974 | 0.8974 | 0.0 | 83.49 Neigh | 0.046805 | 0.046805 | 0.046805 | 0.0 | 4.35 Comm | 0.032076 | 0.032076 | 0.032076 | 0.0 | 2.98 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.09 Other | | 0.09738 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 713102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713102 -380.52366 -380.52366 323.23572 -17.111642 382.72567 604.09313 -380.52366 0 713200 -380.52486 -380.52486 0.069106452 2.1032312 -3.046355 1.1504432 -380.52486 0 713300 -380.52486 -380.52486 -1.5059545 -1.8307497 -0.67136944 -2.0157443 -380.52486 0 713400 -380.52486 -380.52486 0.04512555 0.31976049 0.13677561 -0.32115945 -380.52486 0 713500 -380.52486 -380.52486 -0.36032562 -1.0246413 -0.16231547 0.10597994 -380.52486 0 713600 -380.52486 -380.52486 -0.00038040161 -0.0060240444 -0.0034596766 0.0083425161 -380.52486 0 713700 -380.52486 -380.52486 1.3114846e-05 9.0166043e-05 -6.6786302e-05 1.5964797e-05 -380.52486 0 713800 -380.52486 -380.52486 2.2494737e-06 2.9060937e-06 5.033206e-06 -1.1908787e-06 -380.52486 0 713900 -380.52486 -380.52486 -9.6681717e-09 -2.9235952e-08 1.7202646e-08 -1.6971209e-08 -380.52486 0 713934 -380.52486 -380.52486 -3.8155921e-08 -4.1605624e-08 -4.4048127e-08 -2.8814012e-08 -380.52486 0 Loop time of 1.02583 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.523657913 -380.52485638 -380.52485638 Force two-norm initial, final = 0.634691 5.9595e-11 Force max component initial, final = 0.527422 3.84616e-11 Final line search alpha, max atom move = 1 3.84616e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87627 | 0.87627 | 0.87627 | 0.0 | 85.42 Neigh | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.39 Comm | 0.029424 | 0.029424 | 0.029424 | 0.0 | 2.87 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.10 Other | | 0.09441 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 43 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 : 713934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713934 -380.455 -380.455 243.25915 -200.81701 312.6427 617.95177 -380.455 0 714000 -380.45636 -380.45636 5.6977915 4.5374314 0.76155844 11.794385 -380.45636 0 714100 -380.45638 -380.45638 3.4490687 2.7268665 4.533853 3.0864867 -380.45638 0 714200 -380.45638 -380.45638 1.0496527 3.1807956 -0.0056034009 -0.026234182 -380.45638 0 714300 -380.45638 -380.45638 0.01391166 0.026207158 0.14501268 -0.12948486 -380.45638 0 714400 -380.45638 -380.45638 -0.012956605 -0.010754176 -0.02003461 -0.008081028 -380.45638 0 714500 -380.45638 -380.45638 -1.3366677e-05 -1.1993626e-05 -1.375565e-05 -1.4350756e-05 -380.45638 0 714600 -380.45638 -380.45638 -2.600093e-06 -3.6845114e-06 -1.466537e-06 -2.6492305e-06 -380.45638 0 714694 -380.45638 -380.45638 -2.6558665e-07 -2.7016698e-07 1.0806997e-07 -6.3466293e-07 -380.45638 0 Loop time of 0.93238 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.454998854 -380.456384512 -380.456384512 Force two-norm initial, final = 0.640994 6.11093e-10 Force max component initial, final = 0.53964 5.54176e-10 Final line search alpha, max atom move = 1 5.54176e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78502 | 0.78502 | 0.78502 | 0.0 | 84.20 Neigh | 0.033352 | 0.033352 | 0.033352 | 0.0 | 3.58 Comm | 0.027667 | 0.027667 | 0.027667 | 0.0 | 2.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.10 Other | | 0.08529 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714694 -380.39157 -380.39157 104.28171 -425.06719 228.1863 509.72603 -380.39157 0 714700 -380.39224 -380.39224 57.92897 66.377281 128.31894 -20.909311 -380.39224 0 714800 -380.39257 -380.39257 -0.55696153 1.993189 1.1865318 -4.8506055 -380.39257 0 714900 -380.39258 -380.39258 -0.50731069 -0.08345253 0.06018345 -1.498663 -380.39258 0 715000 -380.39258 -380.39258 -0.0025425748 -0.0087793327 0.03388855 -0.032736941 -380.39258 0 715080 -380.39258 -380.39258 3.2994023e-05 -0.00047358576 0.00059096317 -1.8395342e-05 -380.39258 0 Loop time of 0.480244 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.391566458 -380.392578428 -380.392578428 Force two-norm initial, final = 0.620589 6.79365e-07 Force max component initial, final = 0.445207 5.16149e-07 Final line search alpha, max atom move = 1 5.16149e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3945 | 0.3945 | 0.3945 | 0.0 | 82.15 Neigh | 0.028005 | 0.028005 | 0.028005 | 0.0 | 5.83 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 3.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.04246 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 715080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715080 -380.33938 -380.33938 26.005995 -443.14542 147.2127 373.95071 -380.33938 0 715100 -380.33986 -380.33986 11.965694 -5.6089892 45.287848 -3.7817757 -380.33986 0 715200 -380.33995 -380.33995 -15.237162 -10.090405 -12.711575 -22.909508 -380.33995 0 715300 -380.33995 -380.33995 0.25428405 0.16066361 -0.53267853 1.1348671 -380.33995 0 715400 -380.33995 -380.33995 0.58245851 0.35339557 0.79469988 0.59928009 -380.33995 0 715500 -380.33995 -380.33995 -5.087758e-05 -7.6570728e-05 -0.00015990067 8.383866e-05 -380.33995 0 715600 -380.33995 -380.33995 -8.953561e-08 4.2883723e-07 -1.1498884e-06 4.5244431e-07 -380.33995 0 715700 -380.33995 -380.33995 3.9712877e-09 4.9328835e-09 8.0049445e-09 -1.0239649e-09 -380.33995 0 715714 -380.33995 -380.33995 4.3705207e-09 1.1802395e-08 1.0566711e-09 2.5249585e-10 -380.33995 0 Loop time of 0.823409 on 1 procs for 634 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 = -380.339383419 -380.339948389 -380.339948389 Force two-norm initial, final = 0.52692 1.65571e-11 Force max component initial, final = 0.387088 1.03127e-11 Final line search alpha, max atom move = 1 1.03127e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65333 | 0.65333 | 0.65333 | 0.0 | 79.34 Neigh | 0.071428 | 0.071428 | 0.071428 | 0.0 | 8.67 Comm | 0.026035 | 0.026035 | 0.026035 | 0.0 | 3.16 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.09 Other | | 0.07174 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715714 -380.30632 -380.30632 2.2803722 -276.29647 66.533253 216.60433 -380.30632 0 715800 -380.30651 -380.30651 3.8493832 0.87226196 4.7889025 5.8869851 -380.30651 0 715900 -380.30651 -380.30651 -1.9104188 -2.0095766 -1.4692129 -2.252467 -380.30651 0 716000 -380.30651 -380.30651 -0.21577058 -0.71499196 -0.76542532 0.83310554 -380.30651 0 716100 -380.30651 -380.30651 0.083972258 0.038661687 0.019448722 0.19380637 -380.30651 0 716200 -380.30651 -380.30651 -0.00043804187 0.00092973534 -0.0026950507 0.0004511897 -380.30651 0 716300 -380.30651 -380.30651 0.00099209223 0.00081304484 0.0010447658 0.0011184661 -380.30651 0 716331 -380.30651 -380.30651 0.00033072883 0.00041848519 0.00029081941 0.00028288188 -380.30651 0 Loop time of 0.748096 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.306316079 -380.306509369 -380.306509369 Force two-norm initial, final = 0.314355 5.21919e-07 Force max component initial, final = 0.241355 3.65627e-07 Final line search alpha, max atom move = 1 3.65627e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63889 | 0.63889 | 0.63889 | 0.0 | 85.40 Neigh | 0.015981 | 0.015981 | 0.015981 | 0.0 | 2.14 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.96 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.10 Other | | 0.07027 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716331 -380.29771 -380.29771 -22.270007 -57.469962 -22.416578 13.076518 -380.29771 0 716400 -380.29774 -380.29774 2.5827757 1.1389055 4.1197403 2.4896812 -380.29774 0 716500 -380.29774 -380.29774 0.080214973 0.62322592 -1.8015457 1.4189647 -380.29774 0 716600 -380.29774 -380.29774 0.0011192977 -0.026615123 -0.015652123 0.045625139 -380.29774 0 716700 -380.29774 -380.29774 -0.00030091202 0.00023242983 0.00062713712 -0.001762303 -380.29774 0 716800 -380.29774 -380.29774 6.3633685e-05 0.0001728774 -5.1323518e-05 6.9347177e-05 -380.29774 0 716838 -380.29774 -380.29774 -3.8631071e-08 -2.090191e-08 2.5638016e-07 -3.5137147e-07 -380.29774 0 Loop time of 0.607725 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.297709552 -380.297739763 -380.297739763 Force two-norm initial, final = 0.0570597 4.57603e-10 Force max component initial, final = 0.0502029 3.06931e-10 Final line search alpha, max atom move = 1 3.06931e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.522 | 0.522 | 0.522 | 0.0 | 85.89 Neigh | 0.010352 | 0.010352 | 0.010352 | 0.0 | 1.70 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 2.91 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.05702 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 716838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716838 -380.31408 -380.31408 -54.669912 156.87566 -113.53162 -207.35378 -380.31408 0 716900 -380.31428 -380.31428 3.672005 -4.4401954 9.5704559 5.8857546 -380.31428 0 717000 -380.31429 -380.31429 0.60716399 -0.38111661 0.46305074 1.7395578 -380.31429 0 717100 -380.31429 -380.31429 0.0075224344 0.018875492 0.0063939486 -0.002702137 -380.31429 0 717200 -380.31429 -380.31429 -0.00058047851 -0.00071408526 -0.00041927733 -0.00060807293 -380.31429 0 717300 -380.31429 -380.31429 -4.3041908e-07 -4.0599148e-07 -4.5425073e-07 -4.3101504e-07 -380.31429 0 717400 -380.31429 -380.31429 2.343898e-08 1.0337749e-08 -2.9292309e-08 8.92715e-08 -380.31429 0 717491 -380.31429 -380.31429 5.2730944e-10 -1.5696481e-09 -2.4723284e-09 5.6239048e-09 -380.31429 0 Loop time of 0.807145 on 1 procs for 653 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 = -380.314077645 -380.314288391 -380.314288391 Force two-norm initial, final = 0.251641 6.08561e-12 Force max component initial, final = 0.181131 4.91295e-12 Final line search alpha, max atom move = 1 4.91295e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68512 | 0.68512 | 0.68512 | 0.0 | 84.88 Neigh | 0.021758 | 0.021758 | 0.021758 | 0.0 | 2.70 Comm | 0.023648 | 0.023648 | 0.023648 | 0.0 | 2.93 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.07561 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 717491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717491 -380.35158 -380.35158 -100.23538 306.57476 -201.17465 -406.10625 -380.35158 0 717500 -380.35203 -380.35203 33.608538 45.78072 47.66524 7.3796534 -380.35203 0 717600 -380.35224 -380.35224 16.79493 5.8910883 21.422016 23.071685 -380.35224 0 717700 -380.35225 -380.35225 1.5744466 -1.1212562 1.881851 3.9627452 -380.35225 0 717800 -380.35225 -380.35225 0.099722632 0.18747746 -0.29329708 0.40498751 -380.35225 0 717900 -380.35225 -380.35225 -0.00080820584 -0.0043790533 -0.0017100242 0.0036644599 -380.35225 0 718000 -380.35225 -380.35225 1.4249989e-07 1.7011881e-07 1.6638144e-07 9.0999411e-08 -380.35225 0 718094 -380.35225 -380.35225 8.5761827e-10 1.2514458e-09 -2.7162578e-10 1.5930348e-09 -380.35225 0 Loop time of 0.7513 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.351583132 -380.352250312 -380.352250312 Force two-norm initial, final = 0.48408 4.27576e-12 Force max component initial, final = 0.354729 1.39166e-12 Final line search alpha, max atom move = 1 1.39166e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61849 | 0.61849 | 0.61849 | 0.0 | 82.32 Neigh | 0.041526 | 0.041526 | 0.041526 | 0.0 | 5.53 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 3.04 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.0676 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 75 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 : 718094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718094 -380.40459 -380.40459 -204.04642 259.30972 -292.45629 -578.99268 -380.40459 0 718100 -380.40537 -380.40537 206.85931 287.51657 74.541185 258.52019 -380.40537 0 718200 -380.40584 -380.40584 -0.24613491 -1.9478085 4.7978954 -3.5884916 -380.40584 0 718300 -380.40585 -380.40585 0.51004036 1.1838603 -0.93643318 1.2826939 -380.40585 0 718400 -380.40585 -380.40585 0.0017487078 0.0059495788 -0.0051924484 0.0044889931 -380.40585 0 718500 -380.40585 -380.40585 7.3670179e-06 -1.0650627e-05 2.7060639e-05 5.6910408e-06 -380.40585 0 718600 -380.40585 -380.40585 -3.1204043e-08 -1.7764239e-07 -6.74661e-08 1.5149636e-07 -380.40585 0 718670 -380.40585 -380.40585 -5.511147e-09 -6.7424942e-09 -5.0858163e-09 -4.7051305e-09 -380.40585 0 Loop time of 0.699134 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404586911 -380.405848571 -380.405848571 Force two-norm initial, final = 0.619889 1.13229e-11 Force max component initial, final = 0.505694 5.88672e-12 Final line search alpha, max atom move = 1 5.88672e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58766 | 0.58766 | 0.58766 | 0.0 | 84.06 Neigh | 0.02516 | 0.02516 | 0.02516 | 0.0 | 3.60 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 2.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.10 Other | | 0.0647 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718670 -380.46803 -380.46803 -316.43426 102.85634 -381.89737 -670.26175 -380.46803 0 718700 -380.46944 -380.46944 31.843544 66.760268 40.147882 -11.377517 -380.46944 0 718800 -380.46959 -380.46959 -0.35695225 0.65613481 0.22183897 -1.9488305 -380.46959 0 718900 -380.46959 -380.46959 0.12970034 0.76628657 0.34459118 -0.72177672 -380.46959 0 719000 -380.46959 -380.46959 -0.15394964 0.21204223 -0.070224233 -0.60366691 -380.46959 0 719100 -380.46959 -380.46959 -0.0001162969 0.00137726 -0.0024212467 0.00069509594 -380.46959 0 719200 -380.46959 -380.46959 -5.4816064e-06 -5.7819262e-05 -1.7382989e-06 4.3112742e-05 -380.46959 0 719300 -380.46959 -380.46959 -1.0401012e-09 4.6186442e-08 -5.3718109e-08 4.4113632e-09 -380.46959 0 719400 -380.46959 -380.46959 1.6231774e-09 3.2771305e-10 3.5026937e-09 1.0391255e-09 -380.46959 0 719488 -380.46959 -380.46959 7.727888e-09 5.5091905e-09 8.3434223e-09 9.3310513e-09 -380.46959 0 Loop time of 0.97089 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.468032845 -380.469588263 -380.469588263 Force two-norm initial, final = 0.691423 1.27841e-11 Force max component initial, final = 0.58531 8.14876e-12 Final line search alpha, max atom move = 1 8.14876e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81991 | 0.81991 | 0.81991 | 0.0 | 84.45 Neigh | 0.03019 | 0.03019 | 0.03019 | 0.0 | 3.11 Comm | 0.028992 | 0.028992 | 0.028992 | 0.0 | 2.99 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.10 Other | | 0.09067 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719488 -380.53394 -380.53394 -333.69411 41.979924 -452.55433 -590.50793 -380.53394 0 719500 -380.53481 -380.53481 63.681685 14.485862 40.296074 136.26312 -380.53481 0 719600 -380.535 -380.535 26.948623 32.23436 20.12723 28.484279 -380.535 0 719700 -380.53501 -380.53501 0.59658228 0.4596791 -0.082346839 1.4124146 -380.53501 0 719800 -380.53501 -380.53501 -0.13748893 -0.66746993 0.03555076 0.21945238 -380.53501 0 719900 -380.53501 -380.53501 0.0029436671 0.068597717 0.084310156 -0.14407687 -380.53501 0 719923 -380.53501 -380.53501 -0.0098396161 -0.021686151 -0.032252267 0.02441957 -380.53501 0 Loop time of 0.607222 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.533937694 -380.535008754 -380.535008754 Force two-norm initial, final = 0.659442 7.20043e-05 Force max component initial, final = 0.515545 2.81567e-05 Final line search alpha, max atom move = 1 2.81567e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45289 | 0.45289 | 0.45289 | 0.0 | 74.58 Neigh | 0.081542 | 0.081542 | 0.081542 | 0.0 | 13.43 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 3.47 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.09 Other | | 0.05108 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 146 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 : 719923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719923 -380.58977 -380.58977 -222.77904 177.67125 -470.48643 -375.52192 -380.58977 0 720000 -380.59018 -380.59018 2.5086103 4.116907 0.092821457 3.3161025 -380.59018 0 720100 -380.59018 -380.59018 3.3441116 2.4978715 5.885035 1.6494283 -380.59018 0 720200 -380.59018 -380.59018 -2.640426 -0.5024229 -2.7857201 -4.6331349 -380.59018 0 720300 -380.59019 -380.59019 0.19779336 0.40504744 0.15262705 0.035705586 -380.59019 0 720400 -380.59019 -380.59019 0.037351472 0.20292623 -0.0002271613 -0.090644656 -380.59019 0 720406 -380.59019 -380.59019 0.012634015 0.01806591 -0.019135291 0.038971426 -380.59019 0 Loop time of 0.610769 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.589768612 -380.590185235 -380.590185235 Force two-norm initial, final = 0.551132 5.26079e-05 Force max component initial, final = 0.410669 3.40158e-05 Final line search alpha, max atom move = 1 3.40158e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50614 | 0.50614 | 0.50614 | 0.0 | 82.87 Neigh | 0.028142 | 0.028142 | 0.028142 | 0.0 | 4.61 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.05718 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720406 -380.62455 -380.62455 -72.000697 388.05451 -439.51392 -164.54268 -380.62455 0 720500 -380.62474 -380.62474 -1.6874006 -5.3307923 -1.6254263 1.8940169 -380.62474 0 720600 -380.62474 -380.62474 0.9161842 0.38732141 -0.428086 2.7893172 -380.62474 0 720700 -380.62474 -380.62474 -0.16110256 -0.10724716 -1.2626314 0.8865709 -380.62474 0 720800 -380.62474 -380.62474 0.047415161 0.05802199 0.036330378 0.047893114 -380.62474 0 720900 -380.62474 -380.62474 -0.0028479761 -0.0030593847 -0.002248125 -0.0032364187 -380.62474 0 721000 -380.62474 -380.62474 1.3443061e-05 1.5287477e-05 1.4175608e-05 1.0866098e-05 -380.62474 0 721100 -380.62474 -380.62474 1.3491685e-07 7.6256416e-07 -2.4935751e-07 -1.0845611e-07 -380.62474 0 721159 -380.62474 -380.62474 -4.9932633e-08 -8.0029391e-08 -2.4431267e-08 -4.533724e-08 -380.62474 0 Loop time of 0.883482 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.624554785 -380.624739741 -380.624739741 Force two-norm initial, final = 0.531977 8.66793e-11 Force max component initial, final = 0.38358 6.98183e-11 Final line search alpha, max atom move = 1 6.98183e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75638 | 0.75638 | 0.75638 | 0.0 | 85.61 Neigh | 0.015295 | 0.015295 | 0.015295 | 0.0 | 1.73 Comm | 0.026237 | 0.026237 | 0.026237 | 0.0 | 2.97 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.10 Other | | 0.08454 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721159 -380.63322 -380.63322 72.884007 568.30977 -384.5162 34.858458 -380.63322 0 721200 -380.6334 -380.6334 -0.41135554 1.1152887 -2.1972417 -0.15211364 -380.6334 0 721300 -380.6334 -380.6334 0.71408308 4.2141261 -3.8381666 1.7662897 -380.6334 0 721400 -380.6334 -380.6334 -0.25786483 0.27660118 -0.5923252 -0.45787046 -380.6334 0 721500 -380.6334 -380.6334 0.91451192 1.8574361 0.73789229 0.14820733 -380.6334 0 721600 -380.6334 -380.6334 -0.00010783102 5.2708247e-05 -0.00043988218 6.3680865e-05 -380.6334 0 721700 -380.6334 -380.6334 -7.4654188e-06 -6.6722367e-06 -3.3552051e-06 -1.2368815e-05 -380.6334 0 721800 -380.6334 -380.6334 -1.949136e-09 -3.6027134e-09 -4.0999119e-09 1.8552174e-09 -380.6334 0 721815 -380.6334 -380.6334 4.0167047e-09 7.5159688e-09 5.2424833e-09 -7.0833793e-10 -380.6334 0 Loop time of 0.737078 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.633219797 -380.633402067 -380.633402067 Force two-norm initial, final = 0.599798 9.92186e-12 Force max component initial, final = 0.495963 6.55686e-12 Final line search alpha, max atom move = 1 6.55686e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63993 | 0.63993 | 0.63993 | 0.0 | 86.82 Neigh | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.33 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 2.92 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.07235 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721815 -380.61446 -380.61446 188.12282 658.75048 -321.72997 227.34793 -380.61446 0 721900 -380.61477 -380.61477 -0.45633008 -0.22091679 -0.47734761 -0.67072582 -380.61477 0 722000 -380.61477 -380.61477 0.041542607 0.12996307 -0.22453131 0.21919605 -380.61477 0 722100 -380.61477 -380.61477 0.022188702 0.022411669 0.043336543 0.00081789192 -380.61477 0 722200 -380.61477 -380.61477 -9.4039637e-06 -0.00079195605 0.00070890842 5.4835742e-05 -380.61477 0 722292 -380.61477 -380.61477 5.5872323e-08 8.3095651e-08 9.6114078e-08 -1.1592759e-08 -380.61477 0 Loop time of 0.575866 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.614455096 -380.614774892 -380.614774892 Force two-norm initial, final = 0.67099 1.14697e-10 Force max component initial, final = 0.574918 8.39219e-11 Final line search alpha, max atom move = 1 8.39219e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48882 | 0.48882 | 0.48882 | 0.0 | 84.88 Neigh | 0.013234 | 0.013234 | 0.013234 | 0.0 | 2.30 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 3.00 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.10 Other | | 0.05588 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 722292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722292 -380.56877 -380.56877 245.032 615.01951 -269.7833 389.8598 -380.56877 0 722300 -380.56919 -380.56919 14.850564 0.76648456 21.686947 22.09826 -380.56919 0 722400 -380.56935 -380.56935 3.2876985 -8.3157845 -12.267784 30.446664 -380.56935 0 722500 -380.56935 -380.56935 -0.59521558 -1.5041262 -0.48162803 0.20010746 -380.56935 0 722600 -380.56935 -380.56935 -0.4557707 -0.7957122 0.086450235 -0.65805014 -380.56935 0 722700 -380.56935 -380.56935 0.19417329 0.23177544 0.12889559 0.22184884 -380.56935 0 722800 -380.56935 -380.56935 0.046550374 0.026248778 0.091685303 0.02171704 -380.56935 0 722900 -380.56935 -380.56935 0.011809475 0.021944953 -0.020352065 0.033835537 -380.56935 0 723000 -380.56935 -380.56935 9.4374382e-06 0.00045944487 -2.5024684e-06 -0.00042863009 -380.56935 0 723100 -380.56935 -380.56935 2.5694709e-09 -6.8499457e-08 8.8481355e-08 -1.2273486e-08 -380.56935 0 723200 -380.56935 -380.56935 -3.8034564e-08 -2.7363471e-08 -2.3636667e-08 -6.3103554e-08 -380.56935 0 723219 -380.56935 -380.56935 1.9227537e-09 2.615855e-09 2.4328279e-09 7.1957816e-10 -380.56935 0 Loop time of 1.07526 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.568774649 -380.569351927 -380.569351927 Force two-norm initial, final = 0.680858 4.4536e-12 Force max component initial, final = 0.53682 2.28285e-12 Final line search alpha, max atom move = 1 2.28285e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90694 | 0.90694 | 0.90694 | 0.0 | 84.35 Neigh | 0.031489 | 0.031489 | 0.031489 | 0.0 | 2.93 Comm | 0.032903 | 0.032903 | 0.032903 | 0.0 | 3.06 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.10 Other | | 0.1026 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723219 -380.49721 -380.49721 223.07628 432.06684 -256.41926 493.58125 -380.49721 0 723300 -380.49803 -380.49803 -0.68584492 -3.4036564 4.0036418 -2.6575202 -380.49803 0 723400 -380.49804 -380.49804 0.72054411 0.17036034 0.8890405 1.1022315 -380.49804 0 723500 -380.49804 -380.49804 0.39800395 0.83028738 0.050524185 0.31320029 -380.49804 0 723600 -380.49804 -380.49804 0.011129348 -0.0064522636 -0.0071839843 0.047024291 -380.49804 0 723700 -380.49804 -380.49804 2.0230651e-05 -3.3796881e-05 -0.00025125769 0.00034574653 -380.49804 0 723800 -380.49804 -380.49804 4.7859052e-07 4.6963227e-07 3.7659246e-07 5.8954685e-07 -380.49804 0 723900 -380.49804 -380.49804 -2.500112e-07 -2.5087462e-07 -2.4577642e-07 -2.5338258e-07 -380.49804 0 724000 -380.49804 -380.49804 1.1503394e-08 1.1625822e-08 1.3449019e-08 9.4353423e-09 -380.49804 0 724005 -380.49804 -380.49804 -3.75221e-09 -1.837428e-08 -5.5066229e-09 1.2624273e-08 -380.49804 0 Loop time of 0.919117 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.49720583 -380.498039495 -380.498039495 Force two-norm initial, final = 0.620484 2.26232e-11 Force max component initial, final = 0.430898 1.60399e-11 Final line search alpha, max atom move = 1 1.60399e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77415 | 0.77415 | 0.77415 | 0.0 | 84.23 Neigh | 0.02776 | 0.02776 | 0.02776 | 0.0 | 3.02 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 3.04 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.11 Other | | 0.08807 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724005 -380.40054 -380.40054 158.91023 188.98222 -256.16608 543.91456 -380.40054 0 724100 -380.40156 -380.40156 10.266761 9.8768183 7.8475423 13.075923 -380.40156 0 724200 -380.40156 -380.40156 -0.05273671 -0.48388319 -0.13185878 0.45753184 -380.40156 0 724300 -380.40156 -380.40156 -0.067351065 0.023524355 -0.062143992 -0.16343356 -380.40156 0 724371 -380.40156 -380.40156 0.035367288 -0.049535168 -0.09785682 0.25349385 -380.40156 0 Loop time of 0.447567 on 1 procs for 366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400542438 -380.401560245 -380.401560245 Force two-norm initial, final = 0.558472 0.000245659 Force max component initial, final = 0.474919 0.000221308 Final line search alpha, max atom move = 1 0.000221308 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3652 | 0.3652 | 0.3652 | 0.0 | 81.60 Neigh | 0.025177 | 0.025177 | 0.025177 | 0.0 | 5.63 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 3.19 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.04241 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724371 -380.28121 -380.28121 109.44062 -25.862879 -223.19692 577.38166 -380.28121 0 724400 -380.2824 -380.2824 140.466 206.85818 77.312788 137.22702 -380.2824 0 724500 -380.28249 -380.28249 0.65792481 -0.10647205 -0.28890268 2.3691492 -380.28249 0 724600 -380.28249 -380.28249 1.271879 2.2450719 -2.1803586 3.7509238 -380.28249 0 724700 -380.28249 -380.28249 -0.46177164 0.73610602 -0.15977455 -1.9616464 -380.28249 0 724800 -380.28249 -380.28249 -0.079579759 -0.10388455 -0.17713894 0.042284214 -380.28249 0 724900 -380.28249 -380.28249 -0.0070034681 -0.013448406 -0.0038059393 -0.0037560588 -380.28249 0 725000 -380.28249 -380.28249 -0.0037591284 -0.0076896734 -1.918533e-05 -0.0035685265 -380.28249 0 725100 -380.28249 -380.28249 1.4909359e-07 5.7114071e-07 2.2450383e-07 -3.4836375e-07 -380.28249 0 725166 -380.28249 -380.28249 -3.271446e-08 1.2637859e-07 -4.2372099e-08 -1.8214987e-07 -380.28249 0 Loop time of 0.957579 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.281213497 -380.282490477 -380.282490477 Force two-norm initial, final = 0.552242 1.99668e-10 Force max component initial, final = 0.504209 1.59033e-10 Final line search alpha, max atom move = 1 1.59033e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79049 | 0.79049 | 0.79049 | 0.0 | 82.55 Neigh | 0.045299 | 0.045299 | 0.045299 | 0.0 | 4.73 Comm | 0.029717 | 0.029717 | 0.029717 | 0.0 | 3.10 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.0909 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725166 -380.14379 -380.14379 62.681258 -216.14705 -195.57307 599.7639 -380.14379 0 725200 -380.14537 -380.14537 -59.145829 -53.577141 -143.69781 19.837469 -380.14537 0 725300 -380.14551 -380.14551 5.3857701 9.2233846 -4.8873144 11.82124 -380.14551 0 725400 -380.14551 -380.14551 -1.0955939 -1.6382536 0.56887407 -2.2174021 -380.14551 0 725500 -380.14551 -380.14551 0.067604056 0.18818266 -0.10246739 0.1170969 -380.14551 0 725600 -380.14551 -380.14551 0.00064208929 0.0024326454 0.00028593767 -0.00079231517 -380.14551 0 725700 -380.14551 -380.14551 -5.6417216e-07 -4.2244064e-07 2.1603307e-07 -1.4861089e-06 -380.14551 0 725800 -380.14551 -380.14551 1.6427417e-08 2.5699881e-09 4.17566e-08 4.9556634e-09 -380.14551 0 725840 -380.14551 -380.14551 -7.1538515e-09 -2.0202152e-09 -1.4997398e-08 -4.4439416e-09 -380.14551 0 Loop time of 0.832864 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.143786086 -380.145508703 -380.145508703 Force two-norm initial, final = 0.597134 1.4046e-11 Force max component initial, final = 0.523814 1.31005e-11 Final line search alpha, max atom move = 1 1.31005e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68904 | 0.68904 | 0.68904 | 0.0 | 82.73 Neigh | 0.036866 | 0.036866 | 0.036866 | 0.0 | 4.43 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 3.09 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.08021 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 64 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 : 725840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725840 -379.99371 -379.99371 9.133338 -396.09 -188.95444 612.44446 -379.99371 0 725900 -379.99601 -379.99601 8.0177766 12.201834 -17.509966 29.361462 -379.99601 0 726000 -379.9961 -379.9961 2.5521703 1.3409707 3.8794043 2.4361359 -379.9961 0 726100 -379.9961 -379.9961 -0.50228548 -0.47387339 -0.60685139 -0.42613166 -379.9961 0 726200 -379.9961 -379.9961 -0.0020490732 -0.018139074 0.0010625521 0.010929302 -379.9961 0 726300 -379.9961 -379.9961 -0.019635734 -0.021793982 -0.025042669 -0.012070551 -379.9961 0 726400 -379.9961 -379.9961 -3.7476422e-06 3.117423e-07 2.987494e-05 -4.1429608e-05 -379.9961 0 726500 -379.9961 -379.9961 -2.6632665e-06 -9.7042735e-06 1.6171033e-05 -1.4456559e-05 -379.9961 0 726600 -379.9961 -379.9961 7.3242633e-07 7.7015763e-07 7.6049926e-07 6.6662209e-07 -379.9961 0 726664 -379.9961 -379.9961 1.0645133e-08 2.1062584e-08 -1.3629082e-08 2.4501898e-08 -379.9961 0 Loop time of 0.972024 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.993708316 -379.996099082 -379.996099082 Force two-norm initial, final = 0.676462 3.17374e-11 Force max component initial, final = 0.534944 2.13948e-11 Final line search alpha, max atom move = 1 2.13948e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80347 | 0.80347 | 0.80347 | 0.0 | 82.66 Neigh | 0.043605 | 0.043605 | 0.043605 | 0.0 | 4.49 Comm | 0.030433 | 0.030433 | 0.030433 | 0.0 | 3.13 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.10 Other | | 0.09339 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 70 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 : 726664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726664 -379.83755 -379.83755 2.9107535 -452.53874 -151.01419 612.28519 -379.83755 0 726700 -379.8402 -379.8402 42.305187 90.230255 34.745 1.9403068 -379.8402 0 726800 -379.84063 -379.84063 7.2001985 3.7669571 8.9205647 8.9130735 -379.84063 0 726900 -379.84063 -379.84063 -1.1422263 -0.4958304 -1.9260574 -1.004791 -379.84063 0 727000 -379.84063 -379.84063 0.01322592 0.072988892 -0.025489278 -0.0078218523 -379.84063 0 727011 -379.84063 -379.84063 0.0058092864 -0.068048589 -0.035557079 0.12103353 -379.84063 0 Loop time of 0.432368 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.837546524 -379.840632153 -379.840632153 Force two-norm initial, final = 0.701091 0.00015627 Force max component initial, final = 0.534859 0.000105698 Final line search alpha, max atom move = 1 0.000105698 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34112 | 0.34112 | 0.34112 | 0.0 | 78.89 Neigh | 0.037428 | 0.037428 | 0.037428 | 0.0 | 8.66 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 3.28 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03921 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 64 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 : 727011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727011 -379.80827 -379.80827 34.649735 34.566552 -68.748746 138.1314 -379.80827 0 727100 -379.80841 -379.80841 -1.5287895 -1.8128742 -2.3881386 -0.38535571 -379.80841 0 727200 -379.80842 -379.80842 -2.004691 -2.4077168 -2.4698582 -1.1364978 -379.80842 0 727300 -379.80842 -379.80842 -0.071862176 -0.059986334 -0.1038785 -0.051721689 -379.80842 0 727400 -379.80842 -379.80842 -0.0087500897 -0.0093813087 -0.0073267018 -0.0095422586 -379.80842 0 727500 -379.80842 -379.80842 -6.0397415e-07 2.4065197e-06 5.6301269e-06 -9.8485691e-06 -379.80842 0 727600 -379.80842 -379.80842 4.245193e-09 -2.0723892e-09 2.089326e-09 1.2718642e-08 -379.80842 0 727630 -379.80842 -379.80842 -6.6219952e-09 -2.2500271e-08 5.0176822e-09 -2.3833972e-09 -379.80842 0 Loop time of 0.719696 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.808273439 -379.808415135 -379.808415135 Force two-norm initial, final = 0.142598 2.11143e-11 Force max component initial, final = 0.120681 1.96589e-11 Final line search alpha, max atom move = 1 1.96589e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61008 | 0.61008 | 0.61008 | 0.0 | 84.77 Neigh | 0.015947 | 0.015947 | 0.015947 | 0.0 | 2.22 Comm | 0.022181 | 0.022181 | 0.022181 | 0.0 | 3.08 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.07067 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727630 -379.64728 -379.64728 72.089976 -350.45673 -67.292698 634.01936 -379.64728 0 727700 -379.6515 -379.6515 49.797246 47.68242 34.21083 67.498488 -379.6515 0 727800 -379.65159 -379.65159 -4.8948881 -2.162552 -4.9532113 -7.5689011 -379.65159 0 727900 -379.65159 -379.65159 0.76279125 -0.011108152 0.89920447 1.4002774 -379.65159 0 728000 -379.65159 -379.65159 -0.21732718 -0.33932277 -0.11725469 -0.19540409 -379.65159 0 728100 -379.65159 -379.65159 -0.0002678308 -0.0017179499 -0.00096071519 0.0018751726 -379.65159 0 728200 -379.65159 -379.65159 -9.1124391e-06 -6.8023595e-06 -1.0864682e-05 -9.6702763e-06 -379.65159 0 728300 -379.65159 -379.65159 -4.6468642e-08 -1.9456293e-07 1.1548287e-07 -6.0325859e-08 -379.65159 0 728400 -379.65159 -379.65159 1.6575781e-08 2.5163979e-08 -3.1792682e-09 2.7742633e-08 -379.65159 0 728408 -379.65159 -379.65159 -8.8878707e-10 -1.0628104e-09 -5.9586939e-10 -1.0076814e-09 -379.65159 0 Loop time of 0.967839 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.647281569 -379.651592074 -379.651592074 Force two-norm initial, final = 0.667367 4.21984e-12 Force max component initial, final = 0.553958 1.03429e-12 Final line search alpha, max atom move = 1 1.03429e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78315 | 0.78315 | 0.78315 | 0.0 | 80.92 Neigh | 0.061746 | 0.061746 | 0.061746 | 0.0 | 6.38 Comm | 0.03076 | 0.03076 | 0.03076 | 0.0 | 3.18 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.10 Other | | 0.09106 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728408 -379.50394 -379.50394 121.88437 -238.08218 -18.8103 622.54558 -379.50394 0 728500 -379.50844 -379.50844 -1.4936197 -5.8891702 4.9770965 -3.5687853 -379.50844 0 728600 -379.50845 -379.50845 -1.7044017 -1.0910003 -3.3430228 -0.67918212 -379.50845 0 728700 -379.50845 -379.50845 -2.0897361 -2.126198 -1.1975176 -2.9454926 -379.50845 0 728800 -379.50845 -379.50845 -1.0515748 -1.0490765 -1.2228841 -0.88276372 -379.50845 0 728900 -379.50845 -379.50845 -0.23677369 -0.3076532 -0.45064 0.047972122 -379.50845 0 729000 -379.50845 -379.50845 0.0021013312 -0.024451345 -0.025250903 0.056006241 -379.50845 0 729100 -379.50845 -379.50845 0.052234176 0.047090758 0.035266816 0.074344953 -379.50845 0 729200 -379.50845 -379.50845 9.2103585e-05 0.00034231807 0.0005764768 -0.00064248412 -379.50845 0 729300 -379.50845 -379.50845 -2.9133523e-08 -3.569397e-08 -4.1732254e-08 -9.9743452e-09 -379.50845 0 729400 -379.50845 -379.50845 -2.0521312e-08 -8.3841381e-09 -2.5814217e-08 -2.7365582e-08 -379.50845 0 729448 -379.50845 -379.50845 1.3950481e-09 4.0835248e-10 3.6809281e-09 9.586364e-11 -379.50845 0 Loop time of 1.21725 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.503940741 -379.508450269 -379.508450269 Force two-norm initial, final = 0.616065 3.73166e-12 Force max component initial, final = 0.544096 3.21798e-12 Final line search alpha, max atom move = 1 3.21798e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 84.13 Neigh | 0.040101 | 0.040101 | 0.040101 | 0.0 | 3.29 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 3.03 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.10 Other | | 0.1147 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 69 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 : 729448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729448 -379.38192 -379.38192 160.35064 -151.8006 8.0285308 624.82399 -379.38192 0 729500 -379.38622 -379.38622 27.15746 52.690554 1.7803489 27.001477 -379.38622 0 729600 -379.38635 -379.38635 1.9569525 -2.2282818 8.1244137 -0.025274405 -379.38635 0 729700 -379.38635 -379.38635 1.1347316 1.2444894 1.6452096 0.51449589 -379.38635 0 729800 -379.38636 -379.38636 0.8339407 1.2879507 1.1050344 0.10883705 -379.38636 0 729900 -379.38636 -379.38636 0.0078239057 0.059333593 -0.010217224 -0.025644651 -379.38636 0 730000 -379.38636 -379.38636 0.010938156 0.0069358475 0.016766964 0.0091116561 -379.38636 0 730100 -379.38636 -379.38636 0.002712065 0.0028931301 0.0089417712 -0.0036987062 -379.38636 0 730200 -379.38636 -379.38636 0.00029086044 0.00031106296 0.00029940379 0.00026211457 -379.38636 0 730275 -379.38636 -379.38636 2.4157669e-09 6.0593108e-09 -3.226631e-09 4.414621e-09 -379.38636 0 Loop time of 0.997792 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.3819213 -379.38635521 -379.38635521 Force two-norm initial, final = 0.591528 5.04418e-11 Force max component initial, final = 0.546304 1.38891e-11 Final line search alpha, max atom move = 1 1.38891e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82879 | 0.82879 | 0.82879 | 0.0 | 83.06 Neigh | 0.042764 | 0.042764 | 0.042764 | 0.0 | 4.29 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 3.06 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.10 Other | | 0.09445 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 73 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 : 730275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730275 -379.28653 -379.28653 162.47866 -141.85512 8.8453065 620.44578 -379.28653 0 730300 -379.28984 -379.28984 -65.709023 19.301891 -145.43839 -70.990572 -379.28984 0 730400 -379.29037 -379.29037 6.0174235 2.3979987 8.6181574 7.0361144 -379.29037 0 730500 -379.29038 -379.29038 -10.91919 -5.8528917 -14.664981 -12.239697 -379.29038 0 730600 -379.29038 -379.29038 0.90639195 0.3351355 0.56343546 1.8206049 -379.29038 0 730700 -379.29038 -379.29038 -0.027305252 -0.058543964 -0.010447611 -0.012924181 -379.29038 0 730800 -379.29038 -379.29038 2.4132426e-05 -0.00059375138 0.00013212551 0.00053402314 -379.29038 0 730900 -379.29038 -379.29038 4.2545659e-05 5.8489253e-05 1.7810222e-05 5.13375e-05 -379.29038 0 731000 -379.29038 -379.29038 -3.0899873e-09 -2.9094351e-06 7.5913868e-08 2.8242513e-06 -379.29038 0 731043 -379.29038 -379.29038 6.400346e-08 4.8546168e-08 3.8489671e-08 1.0497454e-07 -379.29038 0 Loop time of 0.939295 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.28652689 -379.290383541 -379.290383541 Force two-norm initial, final = 0.577736 1.1309e-10 Force max component initial, final = 0.542736 9.18204e-11 Final line search alpha, max atom move = 1 9.18204e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77573 | 0.77573 | 0.77573 | 0.0 | 82.59 Neigh | 0.043924 | 0.043924 | 0.043924 | 0.0 | 4.68 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 3.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.08934 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731043 -379.21807 -379.21807 70.02624 -306.8773 -21.187863 538.14388 -379.21807 0 731100 -379.22029 -379.22029 68.521621 57.709408 74.819693 73.035762 -379.22029 0 731200 -379.22038 -379.22038 -2.2732279 -0.75960807 0.48403875 -6.5441143 -379.22038 0 731300 -379.22038 -379.22038 3.3462222 3.5575361 4.667742 1.8133884 -379.22038 0 731400 -379.22038 -379.22038 -4.7964151 -2.994753 -8.4469216 -2.9475708 -379.22038 0 731500 -379.22038 -379.22038 -0.15022282 -0.56523227 0.10046685 0.014096945 -379.22038 0 731600 -379.22038 -379.22038 -0.031573546 0.0010870251 -0.06503157 -0.030776093 -379.22038 0 731700 -379.22038 -379.22038 -0.0076177496 -0.010341413 -0.0041580355 -0.0083538009 -379.22038 0 731800 -379.22038 -379.22038 -7.0714581e-06 -0.00025314034 0.00050604572 -0.00027411976 -379.22038 0 731900 -379.22038 -379.22038 -5.6780097e-09 1.655058e-08 -2.0535753e-08 -1.3048856e-08 -379.22038 0 731974 -379.22038 -379.22038 4.553083e-09 7.1676427e-09 5.8138457e-09 6.7776065e-10 -379.22038 0 Loop time of 1.1667 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.218067636 -379.220382722 -379.220382722 Force two-norm initial, final = 0.552691 1.0874e-11 Force max component initial, final = 0.470976 6.27656e-12 Final line search alpha, max atom move = 1 6.27656e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97015 | 0.97015 | 0.97015 | 0.0 | 83.15 Neigh | 0.049535 | 0.049535 | 0.049535 | 0.0 | 4.25 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 3.09 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.09 Other | | 0.1097 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731974 -379.17075 -379.17075 -53.600572 -477.48618 -66.666199 383.35066 -379.17075 0 732000 -379.17147 -379.17147 41.959958 172.214 27.665298 -73.999425 -379.17147 0 732100 -379.17165 -379.17165 -10.02384 -4.5651608 -8.9027752 -16.603585 -379.17165 0 732200 -379.17165 -379.17165 1.9192003 2.460934 2.4273743 0.86929265 -379.17165 0 732300 -379.17165 -379.17165 -0.49622646 0.22182491 -0.14222 -1.5682843 -379.17165 0 732400 -379.17165 -379.17165 -0.24909189 -0.12944425 -0.38299373 -0.23483769 -379.17165 0 732500 -379.17165 -379.17165 -0.034979485 -0.028442374 -0.05161507 -0.024881012 -379.17165 0 732600 -379.17165 -379.17165 -0.0012800061 -0.0071681337 -1.4305189e-05 0.0033424206 -379.17165 0 732700 -379.17165 -379.17165 -0.00010983929 -0.00090908768 -0.00073988976 0.0013194596 -379.17165 0 732800 -379.17165 -379.17165 -1.2375266e-06 -6.9280617e-07 -1.6901402e-06 -1.3296335e-06 -379.17165 0 732829 -379.17165 -379.17165 -6.2280358e-09 5.3869517e-09 1.8065185e-08 -4.2136244e-08 -379.17165 0 Loop time of 1.04154 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.170750906 -379.171653306 -379.171653306 Force two-norm initial, final = 0.542026 4.68238e-11 Force max component initial, final = 0.418032 3.68806e-11 Final line search alpha, max atom move = 1 3.68806e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8708 | 0.8708 | 0.8708 | 0.0 | 83.61 Neigh | 0.040212 | 0.040212 | 0.040212 | 0.0 | 3.86 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 3.05 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.09751 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 732829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732829 -379.14261 -379.14261 -59.211409 -355.68732 -68.15515 246.20825 -379.14261 0 732900 -379.1429 -379.1429 5.8727271 6.4415256 -4.6744881 15.851144 -379.1429 0 733000 -379.14292 -379.14292 9.735221 9.9044492 6.595424 12.70579 -379.14292 0 733100 -379.14292 -379.14292 4.233068 1.5688436 5.5298873 5.6004731 -379.14292 0 733200 -379.14293 -379.14293 0.40751402 3.6356888 -2.8678308 0.45468411 -379.14293 0 733300 -379.14293 -379.14293 0.011903325 0.0055504655 0.014960901 0.01519861 -379.14293 0 733400 -379.14293 -379.14293 6.3970815e-05 0.00022764124 0.00014278698 -0.00017851578 -379.14293 0 733500 -379.14293 -379.14293 1.1111335e-06 9.5151705e-06 -3.2541493e-06 -2.9276207e-06 -379.14293 0 733600 -379.14293 -379.14293 3.0965536e-09 2.8350538e-09 -4.7616431e-09 1.121625e-08 -379.14293 0 733627 -379.14293 -379.14293 3.0970829e-07 1.3429602e-07 4.3693477e-07 3.5789407e-07 -379.14293 0 Loop time of 0.991073 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.142605635 -379.142925622 -379.142925622 Force two-norm initial, final = 0.384503 5.12363e-10 Force max component initial, final = 0.311441 3.82594e-10 Final line search alpha, max atom move = 1 3.82594e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83144 | 0.83144 | 0.83144 | 0.0 | 83.89 Neigh | 0.037537 | 0.037537 | 0.037537 | 0.0 | 3.79 Comm | 0.029394 | 0.029394 | 0.029394 | 0.0 | 2.97 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.09161 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733627 -379.13554 -379.13554 -4.472202 -78.811732 -30.206128 95.601254 -379.13554 0 733700 -379.1356 -379.1356 -3.8724142 -18.745949 -0.15806265 7.286769 -379.1356 0 733800 -379.13561 -379.13561 -1.9492087 2.1437581 -3.0854876 -4.9058966 -379.13561 0 733900 -379.13561 -379.13561 -0.66822467 -2.410072 -0.88104523 1.2864432 -379.13561 0 734000 -379.13561 -379.13561 -2.561824 -1.0028253 -2.6802944 -4.0023523 -379.13561 0 734100 -379.13561 -379.13561 0.00067196712 -0.040656489 -0.022032026 0.064704416 -379.13561 0 734200 -379.13561 -379.13561 -0.0026724803 -0.00061942988 -0.0037505855 -0.0036474257 -379.13561 0 734300 -379.13561 -379.13561 4.1978482e-06 7.3282486e-06 6.8881911e-06 -1.6228952e-06 -379.13561 0 734400 -379.13561 -379.13561 -4.5520552e-08 -2.4032318e-08 -5.5059957e-08 -5.746938e-08 -379.13561 0 734500 -379.13561 -379.13561 6.9533461e-09 9.3522064e-09 8.4419304e-09 3.0659016e-09 -379.13561 0 734502 -379.13561 -379.13561 -2.5854813e-08 -2.3982052e-08 -2.9885965e-08 -2.3696423e-08 -379.13561 0 Loop time of 1.03688 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.135541622 -379.135610243 -379.135610243 Force two-norm initial, final = 0.112454 3.97978e-11 Force max component initial, final = 0.0837129 2.61706e-11 Final line search alpha, max atom move = 1 2.61706e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89275 | 0.89275 | 0.89275 | 0.0 | 86.10 Neigh | 0.014494 | 0.014494 | 0.014494 | 0.0 | 1.40 Comm | 0.029941 | 0.029941 | 0.029941 | 0.0 | 2.89 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.10 Other | | 0.09845 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 734502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734502 -379.15021 -379.15021 52.201706 223.54673 19.831256 -86.77287 -379.15021 0 734600 -379.15029 -379.15029 3.2979527 4.10529 2.602602 3.1859661 -379.15029 0 734700 -379.1503 -379.1503 1.2802694 -1.2816915 0.033734395 5.0887652 -379.1503 0 734800 -379.1503 -379.1503 0.093989606 0.69683809 1.0472449 -1.4621142 -379.1503 0 734900 -379.1503 -379.1503 0.15191608 0.054230963 0.070379763 0.33113753 -379.1503 0 735000 -379.1503 -379.1503 0.0015737591 0.00082932238 0.0014154474 0.0024765075 -379.1503 0 735100 -379.1503 -379.1503 2.1206674e-05 -8.2656724e-05 -0.00012480595 0.00027108269 -379.1503 0 735200 -379.1503 -379.1503 4.5736187e-05 5.0571199e-05 1.2146111e-05 7.4491251e-05 -379.1503 0 735212 -379.1503 -379.1503 2.0067753e-06 2.5300385e-06 3.0729944e-06 4.1729292e-07 -379.1503 0 Loop time of 0.830691 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.150210543 -379.150296599 -379.150296599 Force two-norm initial, final = 0.211204 5.43295e-09 Force max component initial, final = 0.195754 2.69104e-09 Final line search alpha, max atom move = 1 2.69104e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71592 | 0.71592 | 0.71592 | 0.0 | 86.18 Neigh | 0.011068 | 0.011068 | 0.011068 | 0.0 | 1.33 Comm | 0.024047 | 0.024047 | 0.024047 | 0.0 | 2.89 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.07874 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 20 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 : 735212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735212 -379.18569 -379.18569 65.602912 440.91949 53.921361 -298.03212 -379.18569 0 735300 -379.18615 -379.18615 -0.16281435 0.81300488 1.1857485 -2.4871965 -379.18615 0 735400 -379.18617 -379.18617 -3.8337157 -2.5387146 -6.1343211 -2.8281115 -379.18617 0 735500 -379.18617 -379.18617 -0.68151414 -0.33511033 0.47874486 -2.1881769 -379.18617 0 735600 -379.18618 -379.18618 2.9512745 0.80706722 3.5705104 4.476246 -379.18618 0 735700 -379.18618 -379.18618 0.096407505 0.084780019 0.12661464 0.077827856 -379.18618 0 735717 -379.18618 -379.18618 -0.016503149 -0.0018644104 -0.017966233 -0.029678802 -379.18618 0 Loop time of 0.656881 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.1856879 -379.186175429 -379.186175429 Force two-norm initial, final = 0.469849 5.50011e-05 Force max component initial, final = 0.386105 2.59949e-05 Final line search alpha, max atom move = 1 2.59949e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52931 | 0.52931 | 0.52931 | 0.0 | 80.58 Neigh | 0.047823 | 0.047823 | 0.047823 | 0.0 | 7.28 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 3.15 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.05831 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735717 -379.24149 -379.24149 -19.508673 440.3678 46.824121 -545.71794 -379.24149 0 735800 -379.24317 -379.24317 4.8919384 -5.38065 6.1173591 13.939106 -379.24317 0 735900 -379.24321 -379.24321 1.0686152 1.5135627 0.67962669 1.0126562 -379.24321 0 736000 -379.24321 -379.24321 2.221256 3.0064575 0.8226403 2.83467 -379.24321 0 736100 -379.24321 -379.24321 -0.011518683 0.001052616 0.046959236 -0.082567901 -379.24321 0 736200 -379.24321 -379.24321 -0.00023703212 -5.9939143e-05 -0.00031327042 -0.00033788679 -379.24321 0 736275 -379.24321 -379.24321 5.1588026e-06 -1.5613433e-05 2.9373836e-05 1.7160044e-06 -379.24321 0 Loop time of 0.695914 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.241490202 -379.243208331 -379.243208331 Force two-norm initial, final = 0.620089 3.31775e-08 Force max component initial, final = 0.477847 2.57153e-08 Final line search alpha, max atom move = 1 2.57153e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56224 | 0.56224 | 0.56224 | 0.0 | 80.79 Neigh | 0.049996 | 0.049996 | 0.049996 | 0.0 | 7.18 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 3.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.06132 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 736275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736275 -379.32236 -379.32236 -215.93582 172.77888 4.8010426 -825.38738 -379.32236 0 736300 -379.32585 -379.32585 195.90423 67.593231 282.27725 237.84221 -379.32585 0 736400 -379.32669 -379.32669 -7.3751373 4.5586731 -2.7842489 -23.899836 -379.32669 0 736500 -379.32674 -379.32674 1.2604782 1.4896594 1.2805546 1.0112205 -379.32674 0 736600 -379.32674 -379.32674 0.062643513 -0.48225782 0.10053581 0.56965254 -379.32674 0 736700 -379.32674 -379.32674 -0.0015898791 -0.0030629211 -0.006288611 0.0045818947 -379.32674 0 736800 -379.32674 -379.32674 1.3748976e-06 4.2982833e-05 4.9878674e-05 -8.8736814e-05 -379.32674 0 736900 -379.32674 -379.32674 8.2188641e-07 -1.4397218e-05 2.6854642e-06 1.4177413e-05 -379.32674 0 737000 -379.32674 -379.32674 -4.304079e-08 -1.7322412e-07 -7.6577819e-08 1.2067957e-07 -379.32674 0 737079 -379.32674 -379.32674 -3.0056503e-09 -7.7407012e-10 -5.1532146e-09 -3.0896663e-09 -379.32674 0 Loop time of 1.01729 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.322355514 -379.32673948 -379.32673948 Force two-norm initial, final = 0.750892 5.62922e-12 Force max component initial, final = 0.72256 4.50883e-12 Final line search alpha, max atom move = 1 4.50883e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83027 | 0.83027 | 0.83027 | 0.0 | 81.62 Neigh | 0.0641 | 0.0641 | 0.0641 | 0.0 | 6.30 Comm | 0.030993 | 0.030993 | 0.030993 | 0.0 | 3.05 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.09 Other | | 0.09081 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 111 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 : 737079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737079 -379.43672 -379.43672 -326.25399 15.240717 -16.732624 -977.27006 -379.43672 0 737100 -379.44182 -379.44182 -481.22501 -343.19806 -424.62941 -675.84757 -379.44182 0 737200 -379.44281 -379.44281 -9.1623501 -3.0118043 -17.232134 -7.2431125 -379.44281 0 737300 -379.44287 -379.44287 12.226448 8.7395352 15.366433 12.573375 -379.44287 0 737400 -379.44288 -379.44288 -2.0258771 -5.1544435 -6.9689759 6.0457881 -379.44288 0 737500 -379.44288 -379.44288 0.37013927 0.1794864 0.33256237 0.59836903 -379.44288 0 737600 -379.44288 -379.44288 0.0082002804 0.01994883 0.038512357 -0.033860346 -379.44288 0 737700 -379.44288 -379.44288 -0.021550621 0.0036690001 -0.0090963536 -0.05922451 -379.44288 0 737752 -379.44288 -379.44288 -0.0096981747 -0.0070091542 -0.034141886 0.012056516 -379.44288 0 Loop time of 0.928675 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.436717661 -379.442877168 -379.442877168 Force two-norm initial, final = 0.875473 3.31456e-05 Force max component initial, final = 0.85507 2.98547e-05 Final line search alpha, max atom move = 1 2.98547e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71336 | 0.71336 | 0.71336 | 0.0 | 76.82 Neigh | 0.10642 | 0.10642 | 0.10642 | 0.0 | 11.46 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 3.26 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.09 Other | | 0.07768 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 180 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737752 -379.58295 -379.58295 -299.32771 68.95204 -4.9250098 -962.01016 -379.58295 0 737800 -379.58861 -379.58861 20.725501 31.718409 -25.734125 56.192218 -379.58861 0 737900 -379.58879 -379.58879 5.1583767 6.0453104 4.3408826 5.0889371 -379.58879 0 738000 -379.5888 -379.5888 -1.3402039 -2.6973604 -0.24404597 -1.0792055 -379.5888 0 738100 -379.5888 -379.5888 -0.33889617 -0.22193929 -0.41738679 -0.37736242 -379.5888 0 738200 -379.5888 -379.5888 -0.18243093 0.20473838 0.19857997 -0.95061113 -379.5888 0 738300 -379.5888 -379.5888 -0.003232355 -0.022543711 0.040170783 -0.027324137 -379.5888 0 738400 -379.5888 -379.5888 0.0064321337 0.033429451 -0.0067041486 -0.0074289019 -379.5888 0 738500 -379.5888 -379.5888 -0.0012718012 0.00077962241 -0.003001756 -0.0015932699 -379.5888 0 738600 -379.5888 -379.5888 -1.6446504e-06 -1.1662716e-05 -1.1388563e-06 7.8676212e-06 -379.5888 0 738700 -379.5888 -379.5888 8.4165019e-09 1.0347801e-08 8.725851e-09 6.1758539e-09 -379.5888 0 738769 -379.5888 -379.5888 7.9825925e-10 9.9858626e-10 -1.4152738e-09 2.8114653e-09 -379.5888 0 Loop time of 1.27983 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.5829497 -379.588803163 -379.588803163 Force two-norm initial, final = 0.869567 4.22204e-12 Force max component initial, final = 0.841221 2.45871e-12 Final line search alpha, max atom move = 1 2.45871e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 83.29 Neigh | 0.059226 | 0.059226 | 0.059226 | 0.0 | 4.63 Comm | 0.038256 | 0.038256 | 0.038256 | 0.0 | 2.99 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.10 Other | | 0.1149 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 738769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738769 -379.75021 -379.75021 -207.78957 217.6449 29.025794 -870.03941 -379.75021 0 738800 -379.75474 -379.75474 17.918814 93.928914 -26.16256 -14.009911 -379.75474 0 738900 -379.75504 -379.75504 11.095405 35.378815 18.622384 -20.714985 -379.75504 0 739000 -379.75509 -379.75509 7.2234768 3.6395725 14.396327 3.6345312 -379.75509 0 739100 -379.7551 -379.7551 -0.55660268 -2.1893897 0.11348797 0.40609365 -379.7551 0 739200 -379.7551 -379.7551 0.39841104 0.12744113 0.52210959 0.5456824 -379.7551 0 739300 -379.7551 -379.7551 -0.89403181 -0.63465626 -0.93278338 -1.1146558 -379.7551 0 739400 -379.7551 -379.7551 0.2226603 0.41930015 0.39558416 -0.1469034 -379.7551 0 739500 -379.7551 -379.7551 0.0047553237 0.0039269445 0.0056793452 0.0046596816 -379.7551 0 739600 -379.7551 -379.7551 0.00020168624 0.00017693178 0.0004644283 -3.6301355e-05 -379.7551 0 739700 -379.7551 -379.7551 -2.2629072e-08 -2.2409731e-08 -2.8352469e-08 -1.7125015e-08 -379.7551 0 739709 -379.7551 -379.7551 2.0120679e-09 -7.3797972e-09 -2.5745998e-09 1.5990601e-08 -379.7551 0 Loop time of 1.26018 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.75021225 -379.755097513 -379.755097513 Force two-norm initial, final = 0.814031 1.72352e-11 Force max component initial, final = 0.760454 1.39789e-11 Final line search alpha, max atom move = 1 1.39789e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 79.45 Neigh | 0.10913 | 0.10913 | 0.10913 | 0.0 | 8.66 Comm | 0.039572 | 0.039572 | 0.039572 | 0.0 | 3.14 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.09 Other | | 0.109 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739709 -379.92609 -379.92609 -111.43778 372.73585 74.019975 -781.06917 -379.92609 0 739800 -379.93006 -379.93006 -10.961532 -0.8834 -8.9726075 -23.02859 -379.93006 0 739900 -379.93008 -379.93008 -0.86153216 -0.95916886 1.0589476 -2.6843752 -379.93008 0 740000 -379.93008 -379.93008 0.00031379828 0.0043611616 -0.0046459206 0.0012261538 -379.93008 0 740100 -379.93008 -379.93008 1.151612e-06 1.8003542e-05 4.7191542e-05 -6.1740249e-05 -379.93008 0 740200 -379.93008 -379.93008 7.3871479e-08 1.76464e-07 6.2455623e-08 -1.7305187e-08 -379.93008 0 740208 -379.93008 -379.93008 3.1189721e-08 6.2774018e-08 -6.5186135e-09 3.7313759e-08 -379.93008 0 Loop time of 0.681719 on 1 procs for 499 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 = -379.926087221 -379.930080624 -379.930080624 Force two-norm initial, final = 0.787895 6.83018e-11 Force max component initial, final = 0.682498 5.4827e-11 Final line search alpha, max atom move = 1 5.4827e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53854 | 0.53854 | 0.53854 | 0.0 | 79.00 Neigh | 0.062113 | 0.062113 | 0.062113 | 0.0 | 9.11 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 3.16 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.05883 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 103 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 : 740208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740208 -380.09906 -380.09906 -63.071756 455.94695 114.93676 -760.09898 -380.09906 0 740300 -380.10245 -380.10245 -0.81247924 -17.111888 33.039766 -18.365316 -380.10245 0 740400 -380.10249 -380.10249 0.63973426 4.586202 0.69329694 -3.3602961 -380.10249 0 740500 -380.10249 -380.10249 -0.54847416 -0.50392828 -0.92596383 -0.21553038 -380.10249 0 740600 -380.10249 -380.10249 0.0099677689 -0.014276587 -0.0042054883 0.048385382 -380.10249 0 740700 -380.10249 -380.10249 -0.00013162926 -0.00013279568 -0.00011754508 -0.00014454701 -380.10249 0 740800 -380.10249 -380.10249 1.0042662e-06 1.0558055e-06 8.7547686e-07 1.0815164e-06 -380.10249 0 740852 -380.10249 -380.10249 5.7822382e-09 -7.3095745e-09 1.3831208e-08 1.0825081e-08 -380.10249 0 Loop time of 0.815744 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099058395 -380.102487671 -380.102487671 Force two-norm initial, final = 0.805574 1.87313e-11 Force max component initial, final = 0.664078 1.20835e-11 Final line search alpha, max atom move = 1 1.20835e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66406 | 0.66406 | 0.66406 | 0.0 | 81.41 Neigh | 0.054441 | 0.054441 | 0.054441 | 0.0 | 6.67 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 3.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.07134 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 740852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740852 -380.26048 -380.26048 -106.89806 380.9901 126.54454 -828.22883 -380.26048 0 740900 -380.26355 -380.26355 86.884291 141.36286 105.41262 13.877396 -380.26355 0 741000 -380.26363 -380.26363 6.999194 9.5145889 2.4000907 9.0829023 -380.26363 0 741100 -380.26363 -380.26363 2.9207815 3.4983232 3.3821092 1.8819121 -380.26363 0 741200 -380.26363 -380.26363 0.51649346 0.63694638 0.87004293 0.042491069 -380.26363 0 741300 -380.26363 -380.26363 0.01941183 0.047387806 0.13109358 -0.1202459 -380.26363 0 741400 -380.26363 -380.26363 -3.0795445e-06 -0.00026460134 -1.750117e-05 0.00027286387 -380.26363 0 741500 -380.26363 -380.26363 -1.6906036e-06 3.116204e-05 -1.9042357e-05 -1.7191494e-05 -380.26363 0 741600 -380.26363 -380.26363 2.8461656e-06 1.9738245e-06 1.6511925e-06 4.9134799e-06 -380.26363 0 741604 -380.26363 -380.26363 -1.1037827e-08 -3.3156351e-08 2.1845327e-07 -2.184104e-07 -380.26363 0 Loop time of 0.926282 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.260477173 -380.263627814 -380.263627814 Force two-norm initial, final = 0.824634 3.34306e-10 Force max component initial, final = 0.723544 1.9087e-10 Final line search alpha, max atom move = 1 1.9087e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77703 | 0.77703 | 0.77703 | 0.0 | 83.89 Neigh | 0.037846 | 0.037846 | 0.037846 | 0.0 | 4.09 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.96 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.09 Other | | 0.083 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 741604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741604 -380.40455 -380.40455 -185.01299 166.44207 128.13802 -849.61906 -380.40455 0 741700 -380.4071 -380.4071 -6.1322982 -9.2240131 0.57167699 -9.7445585 -380.4071 0 741800 -380.40711 -380.40711 -0.012357191 0.011785217 0.032247236 -0.081104025 -380.40711 0 741900 -380.40711 -380.40711 0.12311362 0.1730753 0.20566923 -0.0094036837 -380.40711 0 742000 -380.40711 -380.40711 0.063626959 0.060785251 0.064675344 0.065420282 -380.40711 0 742100 -380.40711 -380.40711 2.6100933e-06 -0.00010070525 0.00010328108 5.2544499e-06 -380.40711 0 742163 -380.40711 -380.40711 -8.0162128e-08 -9.5832983e-08 2.5070784e-07 -3.9536124e-07 -380.40711 0 Loop time of 0.717968 on 1 procs for 559 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 = -380.404553707 -380.407108206 -380.407108206 Force two-norm initial, final = 0.780794 4.58383e-10 Force max component initial, final = 0.742161 3.45459e-10 Final line search alpha, max atom move = 1 3.45459e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59362 | 0.59362 | 0.59362 | 0.0 | 82.68 Neigh | 0.037769 | 0.037769 | 0.037769 | 0.0 | 5.26 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 2.99 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.10 Other | | 0.06431 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742163 -380.52515 -380.52515 -225.12867 -64.202011 154.02736 -765.21136 -380.52515 0 742200 -380.52683 -380.52683 -12.764473 -44.880876 12.155498 -5.5680412 -380.52683 0 742300 -380.52694 -380.52694 1.9931038 9.7348889 3.7762201 -7.5317976 -380.52694 0 742400 -380.52695 -380.52695 -2.1917224 -1.9366319 -1.200067 -3.4384683 -380.52695 0 742500 -380.52695 -380.52695 0.86823779 -0.33358185 0.018298222 2.919997 -380.52695 0 742600 -380.52695 -380.52695 -0.086574928 -0.11303026 -0.08025234 -0.066442181 -380.52695 0 742700 -380.52695 -380.52695 -0.0014155997 0.0064330675 -0.0074271066 -0.0032527599 -380.52695 0 742800 -380.52695 -380.52695 -8.1522447e-05 7.6272124e-05 -0.0003311772 1.0337736e-05 -380.52695 0 742900 -380.52695 -380.52695 -1.7199863e-05 -5.4625222e-05 2.0682191e-05 -1.7656559e-05 -380.52695 0 743000 -380.52695 -380.52695 -5.6122129e-08 -1.9868343e-07 1.244935e-07 -9.4176454e-08 -380.52695 0 743100 -380.52695 -380.52695 -3.389136e-09 6.239955e-09 -1.9643389e-08 3.2360259e-09 -380.52695 0 743165 -380.52695 -380.52695 -5.154927e-09 -9.2697332e-09 -3.0244596e-09 -3.1705882e-09 -380.52695 0 Loop time of 1.25877 on 1 procs for 1002 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.525153378 -380.526947325 -380.526947325 Force two-norm initial, final = 0.695889 1.09219e-11 Force max component initial, final = 0.66834 8.0945e-12 Final line search alpha, max atom move = 1 8.0945e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 83.57 Neigh | 0.054868 | 0.054868 | 0.054868 | 0.0 | 4.36 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 3.00 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.09 Other | | 0.1128 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 743165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743165 -380.61809 -380.61809 -273.33582 -328.0708 158.56066 -650.49732 -380.61809 0 743200 -380.61918 -380.61918 20.399067 -23.899275 14.529178 70.567297 -380.61918 0 743300 -380.61933 -380.61933 26.51649 26.123465 41.428584 11.99742 -380.61933 0 743400 -380.61935 -380.61935 0.3187648 3.5679875 -3.0463268 0.43463369 -380.61935 0 743500 -380.61935 -380.61935 0.43031013 0.16356364 0.49006235 0.6373044 -380.61935 0 743600 -380.61935 -380.61935 -0.26051901 -0.1183315 -0.38169233 -0.28153322 -380.61935 0 743641 -380.61935 -380.61935 0.071988952 -0.020460825 0.098753998 0.13767368 -380.61935 0 Loop time of 0.654814 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.618088424 -380.61934726 -380.61934726 Force two-norm initial, final = 0.659322 0.000154628 Force max component initial, final = 0.568061 0.000120238 Final line search alpha, max atom move = 1 0.000120238 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4856 | 0.4856 | 0.4856 | 0.0 | 74.16 Neigh | 0.09336 | 0.09336 | 0.09336 | 0.0 | 14.26 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 3.41 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.08 Other | | 0.05288 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 743641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743641 -380.6833 -380.6833 -294.32574 -550.58171 167.65727 -500.05279 -380.6833 0 743700 -380.68404 -380.68404 7.1429235 -14.4965 8.4358294 27.489441 -380.68404 0 743800 -380.68409 -380.68409 4.1567572 6.4317074 10.149463 -4.1108991 -380.68409 0 743900 -380.68409 -380.68409 -2.0525954 -1.0280769 -1.2511609 -3.8785485 -380.68409 0 744000 -380.68409 -380.68409 0.17630122 0.097530886 0.17060574 0.26076705 -380.68409 0 744100 -380.68409 -380.68409 -0.24071193 -0.29971675 -0.20966957 -0.21274948 -380.68409 0 744200 -380.68409 -380.68409 -0.022363277 -0.021207046 -0.017790462 -0.028092325 -380.68409 0 744300 -380.68409 -380.68409 -0.0056299609 0.0018206153 -0.0088010905 -0.0099094073 -380.68409 0 744400 -380.68409 -380.68409 1.5015428e-06 1.7707894e-06 1.4947583e-06 1.2390808e-06 -380.68409 0 744500 -380.68409 -380.68409 -1.4564986e-07 -2.8789451e-07 -9.855893e-08 -5.0496149e-08 -380.68409 0 744600 -380.68409 -380.68409 -1.484228e-09 -6.2135258e-10 -9.1288403e-11 -3.740043e-09 -380.68409 0 744691 -380.68409 -380.68409 -9.7660841e-10 -3.820804e-09 -2.1369915e-09 3.0279703e-09 -380.68409 0 Loop time of 1.36525 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.683296035 -380.684092083 -380.684092083 Force two-norm initial, final = 0.670297 4.91884e-12 Force max component initial, final = 0.480715 3.3362e-12 Final line search alpha, max atom move = 1 3.3362e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 81.32 Neigh | 0.093369 | 0.093369 | 0.093369 | 0.0 | 6.84 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 3.03 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.09 Other | | 0.1188 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 156 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 : 744691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744691 -380.72175 -380.72175 -239.00149 -636.83797 225.11555 -305.28205 -380.72175 0 744700 -380.72204 -380.72204 -4.7421721 -6.3780073 8.190008 -16.038517 -380.72204 0 744800 -380.72215 -380.72215 -2.567774 -5.440648 -5.0147326 2.7520586 -380.72215 0 744900 -380.72215 -380.72215 3.0176389 2.2304559 0.58275912 6.2397016 -380.72215 0 745000 -380.72215 -380.72215 1.0122355 1.2063376 1.8539817 -0.02361263 -380.72215 0 745100 -380.72215 -380.72215 -0.12717722 -0.084671276 -0.24499658 -0.051863805 -380.72215 0 745200 -380.72215 -380.72215 -0.0024481201 -0.01818052 0.0012120093 0.0096241503 -380.72215 0 745300 -380.72215 -380.72215 -6.6480192e-05 -0.00016775567 0.00020290728 -0.00023459219 -380.72215 0 745400 -380.72215 -380.72215 -2.745523e-07 -1.28639e-05 2.2470621e-05 -1.0430378e-05 -380.72215 0 745500 -380.72215 -380.72215 6.7131482e-09 1.2689067e-08 3.5370453e-08 -2.7920076e-08 -380.72215 0 745509 -380.72215 -380.72215 -9.2545341e-09 -1.1075432e-08 -1.8838922e-08 2.1507519e-09 -380.72215 0 Loop time of 1.0054 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.721752831 -380.7221524 -380.7221524 Force two-norm initial, final = 0.648799 2.04486e-11 Force max component initial, final = 0.55591 1.64372e-11 Final line search alpha, max atom move = 1 1.64372e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86356 | 0.86356 | 0.86356 | 0.0 | 85.89 Neigh | 0.018389 | 0.018389 | 0.018389 | 0.0 | 1.83 Comm | 0.029012 | 0.029012 | 0.029012 | 0.0 | 2.89 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Other | | 0.0932 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 745509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745509 -380.7344 -380.7344 -120.16123 -565.46946 303.93562 -98.949864 -380.7344 0 745600 -380.73458 -380.73458 -1.043951 -0.63467106 -3.1371317 0.63994968 -380.73458 0 745700 -380.73458 -380.73458 1.0128285 0.83450421 -0.17762085 2.381602 -380.73458 0 745800 -380.73458 -380.73458 0.055727092 0.37342438 -0.42634126 0.22009815 -380.73458 0 745900 -380.73458 -380.73458 0.0031112082 0.0017787518 0.00067831 0.0068765627 -380.73458 0 746000 -380.73458 -380.73458 1.9888009e-05 -0.00020183565 0.00017204669 8.9452989e-05 -380.73458 0 746100 -380.73458 -380.73458 2.2803068e-07 2.7925122e-07 1.9927369e-07 2.0556711e-07 -380.73458 0 746172 -380.73458 -380.73458 3.9608888e-08 2.3130187e-08 7.3002153e-08 2.2694326e-08 -380.73458 0 Loop time of 0.7859 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.734401886 -380.73458483 -380.73458483 Force two-norm initial, final = 0.567284 7.00166e-11 Force max component initial, final = 0.493528 6.36896e-11 Final line search alpha, max atom move = 1 6.36896e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68192 | 0.68192 | 0.68192 | 0.0 | 86.77 Neigh | 0.0076377 | 0.0076377 | 0.0076377 | 0.0 | 0.97 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 2.84 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.11 Other | | 0.07305 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746172 -380.72207 -380.72207 35.133608 -370.07443 382.55163 92.923624 -380.72207 0 746200 -380.72219 -380.72219 12.722116 12.259333 3.2963178 22.610698 -380.72219 0 746300 -380.7222 -380.7222 2.8333238 4.6700223 0.1158305 3.7141186 -380.7222 0 746400 -380.7222 -380.7222 1.1630897 0.37558148 2.0506729 1.0630148 -380.7222 0 746500 -380.7222 -380.7222 0.76629035 -0.63520014 2.4190452 0.51502604 -380.7222 0 746600 -380.7222 -380.7222 -0.11334317 -0.14449156 -0.010960395 -0.18457756 -380.7222 0 746700 -380.7222 -380.7222 0.00042543897 -0.0011249191 0.0012678629 0.0011333732 -380.7222 0 746800 -380.7222 -380.7222 -1.5304735e-06 -8.128159e-06 1.4108259e-05 -1.0571521e-05 -380.7222 0 746900 -380.7222 -380.7222 -6.3087795e-07 -7.863549e-07 -1.4910046e-06 3.847256e-07 -380.7222 0 746970 -380.7222 -380.7222 1.1632983e-08 1.8845046e-08 1.8899115e-08 -2.8452123e-09 -380.7222 0 Loop time of 0.960555 on 1 procs for 798 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 = -380.722068758 -380.722198483 -380.722198483 Force two-norm initial, final = 0.471764 2.6561e-11 Force max component initial, final = 0.333854 1.6489e-11 Final line search alpha, max atom move = 1 1.6489e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8319 | 0.8319 | 0.8319 | 0.0 | 86.61 Neigh | 0.009356 | 0.009356 | 0.009356 | 0.0 | 0.97 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 2.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.10 Other | | 0.0908 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746970 -380.68625 -380.68625 188.83837 -140.44358 442.21399 264.74469 -380.68625 0 747000 -380.68645 -380.68645 4.7461725 3.5165629 6.3370782 4.3848764 -380.68645 0 747100 -380.68647 -380.68647 -0.098609964 -0.81570869 -1.2194415 1.7393203 -380.68647 0 747200 -380.68647 -380.68647 0.014102227 -0.0027034193 -0.15571532 0.20072542 -380.68647 0 747300 -380.68647 -380.68647 -0.065151031 -0.0204788 0.10091538 -0.27588967 -380.68647 0 747400 -380.68647 -380.68647 3.1202406e-05 -0.00026342076 0.00015329168 0.00020373629 -380.68647 0 747494 -380.68647 -380.68647 -5.2770891e-07 -5.4581658e-07 -6.1862896e-07 -4.1868119e-07 -380.68647 0 Loop time of 0.651966 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.68624979 -380.68647256 -380.68647256 Force two-norm initial, final = 0.467644 1.04369e-09 Force max component initial, final = 0.38593 5.39826e-10 Final line search alpha, max atom move = 1 5.39826e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54981 | 0.54981 | 0.54981 | 0.0 | 84.33 Neigh | 0.022748 | 0.022748 | 0.022748 | 0.0 | 3.49 Comm | 0.01916 | 0.01916 | 0.01916 | 0.0 | 2.94 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.10 Other | | 0.05949 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747494 -380.63128 -380.63128 315.45724 39.092865 467.93025 439.34859 -380.63128 0 747500 -380.63164 -380.63164 -13.464796 -28.981118 22.17385 -33.587118 -380.63164 0 747600 -380.63184 -380.63184 -1.4475139 -3.2997012 -3.7813784 2.7385379 -380.63184 0 747700 -380.63184 -380.63184 -0.35235155 -0.92046049 -1.6791067 1.5425126 -380.63184 0 747800 -380.63184 -380.63184 2.0571476 3.6268972 2.3849748 0.15957069 -380.63184 0 747900 -380.63184 -380.63184 0.0016928334 -0.0053689098 0.0090287838 0.0014186262 -380.63184 0 748000 -380.63184 -380.63184 -0.00019366355 -0.00064011066 -0.00032164596 0.00038076596 -380.63184 0 748100 -380.63184 -380.63184 8.6766709e-05 3.0469407e-05 0.00014330223 8.6528488e-05 -380.63184 0 748103 -380.63184 -380.63184 0.00013740581 -1.4412335e-06 8.5848773e-05 0.00032780989 -380.63184 0 Loop time of 0.740348 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 = -380.631281553 -380.631841136 -380.631841136 Force two-norm initial, final = 0.56582 3.03602e-07 Force max component initial, final = 0.408425 2.86145e-07 Final line search alpha, max atom move = 1 2.86145e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62683 | 0.62683 | 0.62683 | 0.0 | 84.67 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 3.19 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 2.94 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.06726 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748103 -380.56573 -380.56573 358.71196 46.622942 439.0843 590.42864 -380.56573 0 748200 -380.5669 -380.5669 -0.6847542 2.2365643 -1.136199 -3.1546279 -380.5669 0 748300 -380.5669 -380.5669 0.86208099 0.18496406 0.8006033 1.6006756 -380.5669 0 748400 -380.5669 -380.5669 -0.51039735 -1.4621442 -0.238753 0.16970516 -380.5669 0 748500 -380.5669 -380.5669 -0.15258093 -0.030981577 -0.030435405 -0.39632582 -380.5669 0 748577 -380.5669 -380.5669 0.035873399 0.054259465 -0.0040513879 0.05741212 -380.5669 0 Loop time of 0.59119 on 1 procs for 474 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.565732703 -380.566903957 -380.566903957 Force two-norm initial, final = 0.652914 7.03008e-05 Force max component initial, final = 0.515456 5.01234e-05 Final line search alpha, max atom move = 1 5.01234e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48982 | 0.48982 | 0.48982 | 0.0 | 82.85 Neigh | 0.030721 | 0.030721 | 0.030721 | 0.0 | 5.20 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 3.00 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.10 Other | | 0.05227 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 50 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 : 748577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748577 -380.49859 -380.49859 248.88192 -203.51968 354.4031 595.76233 -380.49859 0 748600 -380.49972 -380.49972 -20.303825 -18.564894 3.7647853 -46.111365 -380.49972 0 748700 -380.49991 -380.49991 -22.047894 -16.397723 -18.374669 -31.37129 -380.49991 0 748800 -380.49992 -380.49992 4.2815757 5.2255151 3.0249639 4.5942481 -380.49992 0 748900 -380.49992 -380.49992 0.84420302 1.5533912 0.56948101 0.40973688 -380.49992 0 749000 -380.49992 -380.49992 0.19989232 -0.010406804 0.18993404 0.42014973 -380.49992 0 749100 -380.49992 -380.49992 0.0041870014 0.0062037524 0.0016334545 0.0047237974 -380.49992 0 749200 -380.49992 -380.49992 3.1490199e-05 2.3641251e-05 4.060408e-05 3.0225267e-05 -380.49992 0 749300 -380.49992 -380.49992 -1.1711081e-06 -1.7992152e-06 -3.9435992e-07 -1.3197493e-06 -380.49992 0 749340 -380.49992 -380.49992 1.6190526e-08 2.5147401e-08 1.5700843e-08 7.7233338e-09 -380.49992 0 Loop time of 0.956957 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.498591034 -380.499917293 -380.499917293 Force two-norm initial, final = 0.641166 3.01155e-11 Force max component initial, final = 0.520242 2.19685e-11 Final line search alpha, max atom move = 1 2.19685e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77639 | 0.77639 | 0.77639 | 0.0 | 81.13 Neigh | 0.065644 | 0.065644 | 0.065644 | 0.0 | 6.86 Comm | 0.029852 | 0.029852 | 0.029852 | 0.0 | 3.12 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.09 Other | | 0.08396 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 114 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 : 749340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749340 -380.4354 -380.4354 93.153377 -465.41274 255.71099 489.16188 -380.4354 0 749400 -380.43635 -380.43635 -21.722912 -69.672993 25.986284 -21.482028 -380.43635 0 749500 -380.43637 -380.43637 -4.278304 -8.0590157 -2.940479 -1.8354173 -380.43637 0 749600 -380.43637 -380.43637 -2.0751861 -1.0222322 -0.76406681 -4.4392591 -380.43637 0 749700 -380.43638 -380.43638 0.36465995 1.2797501 1.3897334 -1.5755037 -380.43638 0 749800 -380.43638 -380.43638 -0.00050086869 -0.0028311467 0.0014456636 -0.00011712294 -380.43638 0 749807 -380.43638 -380.43638 0.00055071442 0.0017147135 0.00080642372 -0.00086899398 -380.43638 0 Loop time of 0.604308 on 1 procs for 467 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 = -380.435402766 -380.436375312 -380.436375312 Force two-norm initial, final = 0.637144 2.68905e-06 Force max component initial, final = 0.427233 1.49825e-06 Final line search alpha, max atom move = 1 1.49825e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50194 | 0.50194 | 0.50194 | 0.0 | 83.06 Neigh | 0.028645 | 0.028645 | 0.028645 | 0.0 | 4.74 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 3.00 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.05492 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749807 -380.38294 -380.38294 25.241671 -462.08156 167.1931 370.61347 -380.38294 0 749900 -380.38351 -380.38351 3.7719056 33.381726 1.6860064 -23.752016 -380.38351 0 750000 -380.38352 -380.38352 0.74614084 3.8042721 -0.11619378 -1.4496558 -380.38352 0 750100 -380.38352 -380.38352 -1.1854715 -1.0674315 -1.2361824 -1.2528006 -380.38352 0 750200 -380.38352 -380.38352 0.016280719 0.0090391785 0.044178692 -0.0043757137 -380.38352 0 750300 -380.38352 -380.38352 3.3312285e-05 -2.0265657e-05 7.829135e-05 4.1911163e-05 -380.38352 0 750400 -380.38352 -380.38352 1.5818897e-07 1.2059232e-06 -3.7732659e-07 -3.5402966e-07 -380.38352 0 750429 -380.38352 -380.38352 -1.0864626e-06 -3.2561843e-06 -1.4305218e-06 1.4273183e-06 -380.38352 0 Loop time of 0.7692 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.382938111 -380.383516172 -380.383516172 Force two-norm initial, final = 0.541604 3.35433e-09 Force max component initial, final = 0.403616 2.84515e-09 Final line search alpha, max atom move = 1 2.84515e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63245 | 0.63245 | 0.63245 | 0.0 | 82.22 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 5.79 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 3.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06801 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750429 -380.34997 -380.34997 7.8425531 -281.22045 77.028135 227.71997 -380.34997 0 750500 -380.35018 -380.35018 -16.578896 -19.778059 -23.174817 -6.7838101 -380.35018 0 750600 -380.35018 -380.35018 0.24578587 0.61112195 0.71831795 -0.5920823 -380.35018 0 750700 -380.35018 -380.35018 0.3618919 0.64586596 -0.54877831 0.98858804 -380.35018 0 750800 -380.35018 -380.35018 -0.0053671428 -0.17438525 0.23647836 -0.078194546 -380.35018 0 750900 -380.35018 -380.35018 -0.0010386965 -0.0010992324 -0.00093530666 -0.0010815505 -380.35018 0 751000 -380.35018 -380.35018 -2.135025e-05 -8.380001e-06 -1.7559247e-05 -3.8111501e-05 -380.35018 0 751100 -380.35018 -380.35018 -3.8802001e-06 -4.5737098e-06 -3.1386263e-06 -3.9282643e-06 -380.35018 0 751200 -380.35018 -380.35018 -5.862913e-08 1.6703198e-08 -7.9337208e-08 -1.1325338e-07 -380.35018 0 751206 -380.35018 -380.35018 -2.0790392e-08 -2.5793519e-08 -3.5062898e-08 -1.5147581e-09 -380.35018 0 Loop time of 0.931687 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 = -380.349969152 -380.350182759 -380.350182759 Force two-norm initial, final = 0.325329 3.99353e-11 Force max component initial, final = 0.24565 3.06272e-11 Final line search alpha, max atom move = 1 3.06272e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80149 | 0.80149 | 0.80149 | 0.0 | 86.03 Neigh | 0.014038 | 0.014038 | 0.014038 | 0.0 | 1.51 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 2.88 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.10 Other | | 0.08817 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 751206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751206 -380.34215 -380.34215 -13.22351 -53.237716 -22.274504 35.841691 -380.34215 0 751300 -380.34218 -380.34218 1.5633907 1.2874934 -0.32426905 3.7269477 -380.34218 0 751400 -380.34218 -380.34218 -2.3670949 -2.3220002 -4.0354224 -0.743862 -380.34218 0 751500 -380.34218 -380.34218 -1.1308869 -1.8532004 -1.2025122 -0.33694826 -380.34218 0 751600 -380.34218 -380.34218 0.12168643 0.5040498 0.64617804 -0.78516855 -380.34218 0 751700 -380.34218 -380.34218 -0.0022836654 -0.015195985 0.015402892 -0.0070579036 -380.34218 0 751800 -380.34218 -380.34218 -0.0018882593 -0.0075937245 -0.0090045132 0.01093346 -380.34218 0 751900 -380.34218 -380.34218 -0.00022113972 0.0024478919 -0.0010751632 -0.0020361478 -380.34218 0 752000 -380.34218 -380.34218 -4.3021944e-06 -1.9428005e-06 -6.7824204e-06 -4.1813623e-06 -380.34218 0 752036 -380.34218 -380.34218 -2.8800062e-08 1.9906612e-07 -2.3457249e-07 -5.0893817e-08 -380.34218 0 Loop time of 1.0054 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.342146489 -380.342177721 -380.342177721 Force two-norm initial, final = 0.0610918 3.25123e-10 Force max component initial, final = 0.0465051 2.04907e-10 Final line search alpha, max atom move = 1 2.04907e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8699 | 0.8699 | 0.8699 | 0.0 | 86.52 Neigh | 0.010168 | 0.010168 | 0.010168 | 0.0 | 1.01 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 2.84 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.09562 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752036 -380.35982 -380.35982 -49.325859 167.64091 -125.627 -189.99148 -380.35982 0 752100 -380.36003 -380.36003 3.5862398 -1.0194052 3.7474967 8.0306278 -380.36003 0 752200 -380.36003 -380.36003 1.5304722 0.14886329 1.9755274 2.4670258 -380.36003 0 752300 -380.36003 -380.36003 0.18793811 -0.44687464 0.5687651 0.44192386 -380.36003 0 752400 -380.36003 -380.36003 -1.1849653 0.33583291 -1.6470469 -2.2436819 -380.36003 0 752500 -380.36003 -380.36003 0.0035281868 -0.044095418 0.0010707147 0.053609264 -380.36003 0 752600 -380.36003 -380.36003 0.00025037141 0.00029505887 0.00019780304 0.00025825231 -380.36003 0 752700 -380.36003 -380.36003 3.3084342e-08 -1.21375e-07 8.973268e-07 -6.7669877e-07 -380.36003 0 752800 -380.36003 -380.36003 -3.1524282e-08 7.808155e-09 -3.304033e-08 -6.9340669e-08 -380.36003 0 752872 -380.36003 -380.36003 -1.0787656e-08 -3.0727688e-09 -1.4102566e-08 -1.5187634e-08 -380.36003 0 Loop time of 0.964626 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.359824224 -380.360030439 -380.360030439 Force two-norm initial, final = 0.250664 1.98624e-11 Force max component initial, final = 0.165963 1.32675e-11 Final line search alpha, max atom move = 1 1.32675e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83282 | 0.83282 | 0.83282 | 0.0 | 86.34 Neigh | 0.011879 | 0.011879 | 0.011879 | 0.0 | 1.23 Comm | 0.027972 | 0.027972 | 0.027972 | 0.0 | 2.90 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.10 Other | | 0.09079 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 752872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752872 -380.39862 -380.39862 -101.36576 327.36862 -225.91526 -405.55063 -380.39862 0 752900 -380.39922 -380.39922 -14.886303 15.603857 -33.941047 -26.321718 -380.39922 0 753000 -380.3993 -380.3993 -3.7093656 -3.6050645 -0.4484665 -7.0745659 -380.3993 0 753100 -380.3993 -380.3993 -1.0382198 -1.0468352 -2.5866714 0.51884715 -380.3993 0 753200 -380.3993 -380.3993 -0.07117104 0.72538268 -0.3181352 -0.6207606 -380.3993 0 753300 -380.3993 -380.3993 0.13006991 0.33901989 -0.063064121 0.11425395 -380.3993 0 753400 -380.3993 -380.3993 4.4744241e-05 0.0012454721 -0.0014091166 0.00029787725 -380.3993 0 753500 -380.3993 -380.3993 1.0130578e-07 1.0832973e-06 -5.1944243e-06 4.4150444e-06 -380.3993 0 753530 -380.3993 -380.3993 1.3379636e-05 1.8171113e-05 1.2480676e-05 9.4871184e-06 -380.3993 0 Loop time of 0.821786 on 1 procs for 658 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 = -380.398621054 -380.399301482 -380.399301482 Force two-norm initial, final = 0.501924 2.15432e-08 Force max component initial, final = 0.354241 1.58671e-08 Final line search alpha, max atom move = 1 1.58671e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66939 | 0.66939 | 0.66939 | 0.0 | 81.46 Neigh | 0.052768 | 0.052768 | 0.052768 | 0.0 | 6.42 Comm | 0.025407 | 0.025407 | 0.025407 | 0.0 | 3.09 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.09 Other | | 0.07323 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 91 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 : 753530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753530 -380.45203 -380.45203 -210.35302 288.24563 -328.64904 -590.65566 -380.45203 0 753600 -380.45328 -380.45328 -9.5570605 -2.7932591 -10.815707 -15.062215 -380.45328 0 753700 -380.45331 -380.45331 -1.0029745 -1.257719 -2.5297991 0.77859467 -380.45331 0 753800 -380.45331 -380.45331 -1.5198431 -1.7353948 -1.0890374 -1.7350971 -380.45331 0 753900 -380.45331 -380.45331 -0.034423684 -0.039716028 -0.029618418 -0.033936605 -380.45331 0 754000 -380.45331 -380.45331 -0.0020536764 -0.0012624505 -0.0017555733 -0.0031430054 -380.45331 0 754100 -380.45331 -380.45331 -3.2332272e-06 -3.0823974e-06 -3.6077957e-06 -3.0094887e-06 -380.45331 0 754200 -380.45331 -380.45331 2.1902209e-08 1.5193325e-08 1.4865382e-08 3.5647921e-08 -380.45331 0 754218 -380.45331 -380.45331 2.9462481e-09 9.5259673e-09 1.9542162e-09 -2.6414392e-09 -380.45331 0 Loop time of 0.849707 on 1 procs for 688 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452029803 -380.453307152 -380.453307152 Force two-norm initial, final = 0.650746 1.69871e-11 Force max component initial, final = 0.515876 8.31659e-12 Final line search alpha, max atom move = 1 8.31659e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70976 | 0.70976 | 0.70976 | 0.0 | 83.53 Neigh | 0.033714 | 0.033714 | 0.033714 | 0.0 | 3.97 Comm | 0.025711 | 0.025711 | 0.025711 | 0.0 | 3.03 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.10 Other | | 0.0795 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 54 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 : 754218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754218 -380.51472 -380.51472 -356.13135 69.105219 -435.13578 -702.36348 -380.51472 0 754300 -380.51633 -380.51633 2.3808924 6.1311212 -3.7649094 4.7764653 -380.51633 0 754400 -380.51633 -380.51633 -1.3874655 -1.864838 -0.62824727 -1.6693113 -380.51633 0 754500 -380.51633 -380.51633 -1.8304778 -2.4706963 -0.66079953 -2.3599374 -380.51633 0 754600 -380.51633 -380.51633 0.20264492 0.46476401 0.28506404 -0.14189327 -380.51633 0 754700 -380.51633 -380.51633 0.00030769667 0.0015755363 -0.00082749695 0.00017505071 -380.51633 0 754800 -380.51633 -380.51633 -4.8650715e-07 6.1215181e-06 5.1172831e-06 -1.2698323e-05 -380.51633 0 754900 -380.51633 -380.51633 -4.4954716e-07 -9.9226064e-07 2.0968183e-07 -5.6606268e-07 -380.51633 0 755000 -380.51633 -380.51633 1.0497897e-08 8.1250226e-09 1.1730286e-08 1.1638383e-08 -380.51633 0 755055 -380.51633 -380.51633 2.7531756e-09 1.150116e-09 2.4400221e-09 4.6693887e-09 -380.51633 0 Loop time of 0.991581 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.514715161 -380.516333448 -380.516333448 Force two-norm initial, final = 0.735292 5.4205e-12 Force max component initial, final = 0.613337 4.07762e-12 Final line search alpha, max atom move = 1 4.07762e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.841 | 0.841 | 0.841 | 0.0 | 84.81 Neigh | 0.026459 | 0.026459 | 0.026459 | 0.0 | 2.67 Comm | 0.0295 | 0.0295 | 0.0295 | 0.0 | 2.98 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.10 Other | | 0.0935 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755055 -380.57934 -380.57934 -388.46216 -24.204716 -515.50037 -625.6814 -380.57934 0 755100 -380.58041 -380.58041 -41.901968 -51.550216 -52.797871 -21.357815 -380.58041 0 755200 -380.58045 -380.58045 -0.17931521 0.33169423 -1.833822 0.96418217 -380.58045 0 755300 -380.58045 -380.58045 0.87704385 -0.28058591 1.1945918 1.7171257 -380.58045 0 755400 -380.58045 -380.58045 -0.99379824 0.19452262 -0.88279425 -2.2931231 -380.58045 0 755500 -380.58045 -380.58045 -0.050065852 -0.028090458 -0.045670594 -0.076436504 -380.58045 0 755600 -380.58045 -380.58045 -0.00024697182 0.0011574449 -0.00097126922 -0.00092709116 -380.58045 0 755700 -380.58045 -380.58045 -2.7794851e-07 -1.2004054e-06 4.8107186e-07 -1.1451203e-07 -380.58045 0 755800 -380.58045 -380.58045 7.978382e-10 1.258648e-09 -7.925808e-10 1.9274475e-09 -380.58045 0 755807 -380.58045 -380.58045 -3.0644944e-10 -4.5195332e-10 -9.0814063e-10 4.4074562e-10 -380.58045 0 Loop time of 0.899183 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.579336402 -380.580451701 -380.580451701 Force two-norm initial, final = 0.716392 5.57724e-12 Force max component initial, final = 0.546235 1.4389e-12 Final line search alpha, max atom move = 1 1.4389e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75444 | 0.75444 | 0.75444 | 0.0 | 83.90 Neigh | 0.032104 | 0.032104 | 0.032104 | 0.0 | 3.57 Comm | 0.027188 | 0.027188 | 0.027188 | 0.0 | 3.02 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.11 Other | | 0.08429 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755807 -380.63287 -380.63287 -270.46924 129.78497 -534.46753 -406.72517 -380.63287 0 755900 -380.63332 -380.63332 -1.4038366 0.35997872 -0.13674908 -4.4347395 -380.63332 0 756000 -380.63332 -380.63332 -2.3562852 -1.5658508 -3.1634785 -2.3395262 -380.63332 0 756100 -380.63332 -380.63332 0.11453312 0.24281899 0.11697151 -0.016191129 -380.63332 0 756200 -380.63332 -380.63332 -5.0432043e-05 0.0029914482 -0.0028063243 -0.00033642003 -380.63332 0 756300 -380.63332 -380.63332 -1.5202526e-07 -7.4122566e-08 -2.3244425e-07 -1.4950895e-07 -380.63332 0 756309 -380.63332 -380.63332 -1.2770571e-07 -1.3164944e-07 -1.6005973e-07 -9.1407945e-08 -380.63332 0 Loop time of 0.594473 on 1 procs for 502 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.632871739 -380.6333186 -380.6333186 Force two-norm initial, final = 0.600188 2.03254e-10 Force max component initial, final = 0.466486 1.39717e-10 Final line search alpha, max atom move = 1 1.39717e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49059 | 0.49059 | 0.49059 | 0.0 | 82.53 Neigh | 0.030142 | 0.030142 | 0.030142 | 0.0 | 5.07 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.12 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.10 Other | | 0.05449 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756309 -380.66424 -380.66424 -113.43526 354.70913 -503.65412 -191.36078 -380.66424 0 756400 -380.66444 -380.66444 -3.6005849 -5.9401594 -4.1767616 -0.68483372 -380.66444 0 756500 -380.66445 -380.66445 -0.77677416 1.9873108 -2.3145467 -2.0030867 -380.66445 0 756600 -380.66445 -380.66445 1.1363637 1.5090137 0.79334757 1.1067298 -380.66445 0 756700 -380.66445 -380.66445 -0.047386134 0.073490388 -0.20376028 -0.01188851 -380.66445 0 756800 -380.66445 -380.66445 0.0012124941 0.004454316 -0.0095555697 0.0087387359 -380.66445 0 756900 -380.66445 -380.66445 1.232063e-06 1.4403331e-05 -1.8897002e-05 8.1898596e-06 -380.66445 0 757000 -380.66445 -380.66445 8.7416238e-08 9.4511423e-08 9.9641152e-08 6.8096138e-08 -380.66445 0 757043 -380.66445 -380.66445 2.5156192e-07 3.4140533e-07 1.613778e-07 2.5190262e-07 -380.66445 0 Loop time of 0.825075 on 1 procs for 734 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 = -380.664237844 -380.664448531 -380.664448531 Force two-norm initial, final = 0.563551 4.03427e-10 Force max component initial, final = 0.439518 2.97811e-10 Final line search alpha, max atom move = 1 2.97811e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71319 | 0.71319 | 0.71319 | 0.0 | 86.44 Neigh | 0.0062962 | 0.0062962 | 0.0062962 | 0.0 | 0.76 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 2.97 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.10 Other | | 0.08013 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 757043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757043 -380.66837 -380.66837 45.573858 558.70325 -440.56181 18.580126 -380.66837 0 757100 -380.66857 -380.66857 -3.6106418 -3.6329212 -3.8496527 -3.3493514 -380.66857 0 757200 -380.66857 -380.66857 2.8315875 3.96053 3.1733691 1.3608636 -380.66857 0 757300 -380.66857 -380.66857 -0.63308848 -1.782711 -0.20037406 0.083819667 -380.66857 0 757400 -380.66857 -380.66857 0.087824422 0.093892641 0.084313791 0.085266834 -380.66857 0 757500 -380.66857 -380.66857 -1.4025696e-06 -4.4763561e-06 3.1012049e-06 -2.8325577e-06 -380.66857 0 757600 -380.66857 -380.66857 1.910337e-09 1.8290042e-10 4.3136735e-09 1.2344371e-09 -380.66857 0 757615 -380.66857 -380.66857 -4.2890096e-08 -4.7388437e-08 -2.3352076e-08 -5.7929775e-08 -380.66857 0 Loop time of 0.681933 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 = -380.668374964 -380.668568865 -380.668568865 Force two-norm initial, final = 0.621221 7.03731e-11 Force max component initial, final = 0.487523 5.05513e-11 Final line search alpha, max atom move = 1 5.05513e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5768 | 0.5768 | 0.5768 | 0.0 | 84.58 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 2.78 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 3.00 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.06483 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757615 -380.64372 -380.64372 179.35246 677.04395 -362.41666 223.43008 -380.64372 0 757700 -380.64403 -380.64403 20.507649 22.57834 12.575117 26.369491 -380.64403 0 757800 -380.64403 -380.64403 2.2141519 3.28247 3.0083847 0.35160112 -380.64403 0 757900 -380.64403 -380.64403 -0.2043204 1.0373094 0.20915535 -1.8594259 -380.64403 0 758000 -380.64403 -380.64403 -0.16669836 -0.26759923 -0.42969816 0.1972023 -380.64403 0 758100 -380.64403 -380.64403 0.0046855265 0.030148704 0.038080241 -0.054172365 -380.64403 0 758200 -380.64403 -380.64403 0.0022845131 -0.0038247107 0.0072408912 0.0034373589 -380.64403 0 758300 -380.64403 -380.64403 0.0010693604 -0.0017719451 0.0065552327 -0.0015752065 -380.64403 0 758400 -380.64403 -380.64403 -9.4544135e-08 -9.2288342e-09 2.7320801e-07 -5.4761158e-07 -380.64403 0 758500 -380.64403 -380.64403 3.0461242e-09 -1.2177672e-08 1.8399097e-08 2.9169477e-09 -380.64403 0 758584 -380.64403 -380.64403 -4.7440307e-09 -6.6612083e-09 -3.9942298e-09 -3.5766541e-09 -380.64403 0 Loop time of 1.13666 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.643717495 -380.644029902 -380.644029902 Force two-norm initial, final = 0.698722 8.70933e-12 Force max component initial, final = 0.590804 5.81088e-12 Final line search alpha, max atom move = 1 5.81088e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9577 | 0.9577 | 0.9577 | 0.0 | 84.26 Neigh | 0.03429 | 0.03429 | 0.03429 | 0.0 | 3.02 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 3.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.10 Other | | 0.1087 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 758584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758584 -380.59044 -380.59044 254.72027 656.31821 -289.00469 396.8473 -380.59044 0 758600 -380.59089 -380.59089 122.32122 116.36618 122.38306 128.21442 -380.59089 0 758700 -380.59098 -380.59098 -0.33590586 1.5700601 -4.7151601 2.1373823 -380.59098 0 758800 -380.59098 -380.59098 3.5332109 2.059057 3.2466797 5.293896 -380.59098 0 758900 -380.59098 -380.59098 0.0048607937 -0.51903326 0.16539222 0.36822342 -380.59098 0 759000 -380.59098 -380.59098 -0.0050381147 -0.037248374 0.0031487427 0.018985287 -380.59098 0 759100 -380.59098 -380.59098 -0.0002305784 -0.0028604262 0.00011294286 0.0020557481 -380.59098 0 759200 -380.59098 -380.59098 -2.1728404e-05 -1.6353138e-05 -1.8433762e-05 -3.0398313e-05 -380.59098 0 759300 -380.59098 -380.59098 -1.3731143e-08 -9.9353666e-08 6.8615214e-08 -1.0454976e-08 -380.59098 0 759400 -380.59098 -380.59098 -9.6579567e-08 -9.274159e-08 -1.0386647e-07 -9.3130637e-08 -380.59098 0 759500 -380.59098 -380.59098 3.1776099e-09 1.6874472e-08 3.3624497e-09 -1.0704092e-08 -380.59098 0 759524 -380.59098 -380.59098 -1.3328634e-08 -1.6129626e-08 -1.7164203e-08 -6.6920731e-09 -380.59098 0 Loop time of 1.10486 on 1 procs for 940 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 = -380.590436027 -380.590981739 -380.590981739 Force two-norm initial, final = 0.717805 2.1776e-11 Force max component initial, final = 0.572786 1.49873e-11 Final line search alpha, max atom move = 1 1.49873e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93148 | 0.93148 | 0.93148 | 0.0 | 84.31 Neigh | 0.034107 | 0.034107 | 0.034107 | 0.0 | 3.09 Comm | 0.033427 | 0.033427 | 0.033427 | 0.0 | 3.03 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.10 Other | | 0.1045 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 759524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759524 -380.50969 -380.50969 259.08532 498.51167 -241.77822 520.5225 -380.50969 0 759600 -380.51054 -380.51054 -13.984625 -8.6797287 -7.8236181 -25.450529 -380.51054 0 759700 -380.51055 -380.51055 -0.64776631 -0.71595745 -1.3965048 0.16916332 -380.51055 0 759800 -380.51055 -380.51055 -0.057428144 0.011582975 -0.34448529 0.16061788 -380.51055 0 759900 -380.51055 -380.51055 -0.10669355 0.0027472491 -1.0405748 0.71774688 -380.51055 0 760000 -380.51055 -380.51055 0.001184483 0.0019381318 0.0011991642 0.00041615297 -380.51055 0 760100 -380.51055 -380.51055 5.3775292e-07 -1.7082182e-06 1.7129701e-06 1.6085068e-06 -380.51055 0 760200 -380.51055 -380.51055 9.3134415e-07 1.8461375e-06 -3.670919e-07 1.3149868e-06 -380.51055 0 760270 -380.51055 -380.51055 -2.8578869e-08 1.6954887e-08 3.6350709e-09 -1.0632657e-07 -380.51055 0 Loop time of 0.899982 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.509689226 -380.510549349 -380.510549349 Force two-norm initial, final = 0.668993 9.49065e-11 Force max component initial, final = 0.454352 9.2808e-11 Final line search alpha, max atom move = 1 9.2808e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7326 | 0.7326 | 0.7326 | 0.0 | 81.40 Neigh | 0.053764 | 0.053764 | 0.053764 | 0.0 | 5.97 Comm | 0.029112 | 0.029112 | 0.029112 | 0.0 | 3.23 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.10 Other | | 0.08347 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 760270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760270 -380.40305 -380.40305 193.75026 233.15445 -234.01712 582.11344 -380.40305 0 760300 -380.40404 -380.40404 12.967203 44.658532 15.804255 -21.56118 -380.40404 0 760400 -380.40418 -380.40418 -2.8160018 -22.504271 6.3803336 7.6759321 -380.40418 0 760500 -380.40418 -380.40418 3.2694416 6.0596554 3.6430332 0.10563628 -380.40418 0 760600 -380.40418 -380.40418 0.30867181 -0.71521156 0.55204385 1.0891831 -380.40418 0 760700 -380.40418 -380.40418 -0.066380373 -0.080902521 -0.059012093 -0.059226504 -380.40418 0 760800 -380.40418 -380.40418 0.00028189451 0.0001674368 -4.5633656e-05 0.00072388038 -380.40418 0 760900 -380.40418 -380.40418 9.1923653e-06 7.579613e-06 4.8278427e-05 -2.8280944e-05 -380.40418 0 761000 -380.40418 -380.40418 -1.3058309e-08 -3.7207108e-08 -1.189255e-09 -7.7856537e-10 -380.40418 0 761026 -380.40418 -380.40418 -1.1858999e-08 -5.2605446e-08 -1.864595e-08 3.56744e-08 -380.40418 0 Loop time of 0.918393 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.403047814 -380.40418342 -380.40418342 Force two-norm initial, final = 0.593248 6.37777e-11 Force max component initial, final = 0.508208 4.59297e-11 Final line search alpha, max atom move = 1 4.59297e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74887 | 0.74887 | 0.74887 | 0.0 | 81.54 Neigh | 0.05318 | 0.05318 | 0.05318 | 0.0 | 5.79 Comm | 0.029169 | 0.029169 | 0.029169 | 0.0 | 3.18 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.10 Other | | 0.08601 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761026 -380.27305 -380.27305 125.76039 -32.550571 -208.57393 618.40567 -380.27305 0 761100 -380.27453 -380.27453 -36.895612 -69.107812 -40.731645 -0.84737813 -380.27453 0 761200 -380.27456 -380.27456 5.6736355 -4.0184063 7.6888146 13.350498 -380.27456 0 761300 -380.27457 -380.27457 6.7117667 4.4368143 8.5187687 7.179717 -380.27457 0 761400 -380.27457 -380.27457 0.028516857 0.15779563 -0.14501428 0.072769216 -380.27457 0 761500 -380.27457 -380.27457 -0.0012167878 -0.001201056 -0.00080692765 -0.0016423798 -380.27457 0 761600 -380.27457 -380.27457 -3.3565631e-07 1.0094658e-06 2.3326358e-06 -4.3490705e-06 -380.27457 0 761700 -380.27457 -380.27457 1.0639952e-08 1.8925674e-08 -6.0261369e-09 1.902032e-08 -380.27457 0 761737 -380.27457 -380.27457 5.7033057e-09 2.4539712e-11 2.5188139e-09 1.4566564e-08 -380.27457 0 Loop time of 0.872933 on 1 procs for 711 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 = -380.273051411 -380.27457123 -380.27457123 Force two-norm initial, final = 0.583368 1.63276e-11 Force max component initial, final = 0.539977 1.27165e-11 Final line search alpha, max atom move = 1 1.27165e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67093 | 0.67093 | 0.67093 | 0.0 | 76.86 Neigh | 0.095142 | 0.095142 | 0.095142 | 0.0 | 10.90 Comm | 0.029319 | 0.029319 | 0.029319 | 0.0 | 3.36 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.0766 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761737 -380.12488 -380.12488 71.614895 -258.53042 -175.27686 648.65197 -380.12488 0 761800 -380.12704 -380.12704 14.633274 36.473561 -21.211839 28.638101 -380.12704 0 761900 -380.12708 -380.12708 -0.15675261 2.5255063 0.94112383 -3.936888 -380.12708 0 762000 -380.12708 -380.12708 -4.2441968 3.1715655 1.4780442 -17.3822 -380.12708 0 762100 -380.12709 -380.12709 0.3257521 -0.20964316 1.9916259 -0.80472645 -380.12709 0 762200 -380.12709 -380.12709 -0.42658468 -0.44773706 -0.43631927 -0.39569771 -380.12709 0 762300 -380.12709 -380.12709 0.029810626 0.031787921 0.030642436 0.027001521 -380.12709 0 762304 -380.12709 -380.12709 -0.089421433 -0.067079854 -0.094994822 -0.10618962 -380.12709 0 Loop time of 0.700472 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.124876147 -380.127088026 -380.127088026 Force two-norm initial, final = 0.645891 0.000139724 Force max component initial, final = 0.566463 9.27091e-05 Final line search alpha, max atom move = 1 9.27091e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55055 | 0.55055 | 0.55055 | 0.0 | 78.60 Neigh | 0.063449 | 0.063449 | 0.063449 | 0.0 | 9.06 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 3.29 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.06267 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 762304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762304 -379.96533 -379.96533 24.953539 -427.48632 -159.04948 661.39642 -379.96533 0 762400 -379.96841 -379.96841 3.5250957 1.6777029 0.6403906 8.2571935 -379.96841 0 762500 -379.96842 -379.96842 -4.6036112 -6.5620297 -5.1006635 -2.1481405 -379.96842 0 762600 -379.96842 -379.96842 0.073127628 -1.0333507 -0.15942094 1.4121546 -379.96842 0 762700 -379.96842 -379.96842 0.19567953 0.38942236 0.47322568 -0.27560945 -379.96842 0 762800 -379.96842 -379.96842 0.00013405604 -0.00084086857 -0.00093765567 0.0021806924 -379.96842 0 762900 -379.96842 -379.96842 4.9211998e-05 4.1717185e-05 2.7534588e-05 7.8384221e-05 -379.96842 0 763000 -379.96842 -379.96842 5.9046334e-07 4.033674e-07 5.6183261e-07 8.0619001e-07 -379.96842 0 763075 -379.96842 -379.96842 -6.1564946e-09 -6.7109513e-09 -1.1949087e-08 1.9055449e-10 -379.96842 0 Loop time of 0.901379 on 1 procs for 771 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 = -379.965328517 -379.968420007 -379.968420007 Force two-norm initial, final = 0.723165 1.53709e-11 Force max component initial, final = 0.577669 1.04377e-11 Final line search alpha, max atom move = 1 1.04377e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74951 | 0.74951 | 0.74951 | 0.0 | 83.15 Neigh | 0.037533 | 0.037533 | 0.037533 | 0.0 | 4.16 Comm | 0.028094 | 0.028094 | 0.028094 | 0.0 | 3.12 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.08515 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763075 -379.80253 -379.80253 30.532974 -438.04851 -122.12747 651.77491 -379.80253 0 763100 -379.8061 -379.8061 -11.999106 3.6493747 32.402048 -72.048739 -379.8061 0 763200 -379.80636 -379.80636 -2.1954444 -3.7804792 -0.081855808 -2.7239982 -379.80636 0 763300 -379.80637 -379.80637 3.1995519 3.2914679 4.4251726 1.8820151 -379.80637 0 763400 -379.80637 -379.80637 0.036424552 -1.3711683 -1.04131 2.5217519 -379.80637 0 763500 -379.80637 -379.80637 -0.42808188 -0.49933283 0.30537424 -1.0902871 -379.80637 0 763600 -379.80637 -379.80637 -0.16919284 -0.1277485 -0.30135733 -0.078472683 -379.80637 0 763700 -379.80637 -379.80637 -0.072536128 -0.079833711 -0.10437211 -0.033402562 -379.80637 0 763800 -379.80637 -379.80637 -0.082839234 -0.033825525 -0.070628957 -0.14406322 -379.80637 0 763900 -379.80637 -379.80637 -3.0829618e-06 -8.0702089e-05 -7.4337822e-05 0.00014579102 -379.80637 0 764000 -379.80637 -379.80637 -8.0013066e-08 1.572637e-07 1.8732386e-07 -5.8462676e-07 -379.80637 0 764009 -379.80637 -379.80637 8.8075398e-11 4.4794562e-09 1.3770006e-08 -1.7985236e-08 -379.80637 0 Loop time of 1.0846 on 1 procs for 934 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 = -379.802533535 -379.806366442 -379.806366442 Force two-norm initial, final = 0.720923 2.32703e-11 Force max component initial, final = 0.569352 1.57066e-11 Final line search alpha, max atom move = 1 1.57066e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91568 | 0.91568 | 0.91568 | 0.0 | 84.43 Neigh | 0.030314 | 0.030314 | 0.030314 | 0.0 | 2.79 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 3.03 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.10 Other | | 0.1044 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 764009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764009 -379.78078 -379.78078 39.280099 35.108345 -38.625321 121.35727 -379.78078 0 764100 -379.78089 -379.78089 5.3413786 4.6002027 5.1405608 6.2833724 -379.78089 0 764200 -379.78089 -379.78089 -0.41760305 -1.0359589 -0.54117316 0.32432295 -379.78089 0 764300 -379.78089 -379.78089 0.97738498 0.59928769 0.99494918 1.3379181 -379.78089 0 764400 -379.78089 -379.78089 -0.0010456041 0.03254406 0.049669793 -0.085350665 -379.78089 0 764500 -379.78089 -379.78089 9.8709036e-05 0.00013455165 0.00011656754 4.5007917e-05 -379.78089 0 764600 -379.78089 -379.78089 1.0985616e-05 1.2121782e-05 -5.1803681e-06 2.6015433e-05 -379.78089 0 764700 -379.78089 -379.78089 1.5748685e-08 2.6756565e-08 1.3491022e-08 6.9984663e-09 -379.78089 0 764748 -379.78089 -379.78089 -2.3194405e-09 -5.0071733e-09 -1.0824473e-08 8.8733244e-09 -379.78089 0 Loop time of 0.850344 on 1 procs for 739 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780776401 -379.78088738 -379.78088738 Force two-norm initial, final = 0.119252 1.44825e-11 Force max component initial, final = 0.106033 9.45843e-12 Final line search alpha, max atom move = 1 9.45843e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72927 | 0.72927 | 0.72927 | 0.0 | 85.76 Neigh | 0.011422 | 0.011422 | 0.011422 | 0.0 | 1.34 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 2.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.0833 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 764748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764748 -379.61741 -379.61741 105.51971 -317.34307 -28.973725 662.87591 -379.61741 0 764800 -379.62223 -379.62223 -89.339574 -84.705288 -66.960369 -116.35307 -379.62223 0 764900 -379.62242 -379.62242 2.8324915 3.7303946 -0.42399724 5.191077 -379.62242 0 765000 -379.62243 -379.62243 -2.2982786 -0.1795616 -0.44057892 -6.2746953 -379.62243 0 765100 -379.62243 -379.62243 0.18606804 1.2730361 1.9169134 -2.6317455 -379.62243 0 765200 -379.62243 -379.62243 -0.09102281 -0.1410594 -0.10092413 -0.031084894 -379.62243 0 765300 -379.62243 -379.62243 -0.051133949 -0.00030673085 -0.061440694 -0.091654421 -379.62243 0 765400 -379.62243 -379.62243 -0.2732199 -0.43838759 -0.11247533 -0.26879677 -379.62243 0 765500 -379.62243 -379.62243 -0.0015286449 -0.0011943703 -0.0012432533 -0.002148311 -379.62243 0 765600 -379.62243 -379.62243 2.1008479e-08 -1.7242527e-05 -2.3686637e-05 4.0992189e-05 -379.62243 0 765700 -379.62243 -379.62243 -1.3114112e-07 -2.094708e-07 -8.1768849e-08 -1.0218371e-07 -379.62243 0 765750 -379.62243 -379.62243 7.8445527e-09 4.4244661e-09 9.5159017e-09 9.5932902e-09 -379.62243 0 Loop time of 1.18584 on 1 procs for 1002 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.617410636 -379.62242767 -379.62242767 Force two-norm initial, final = 0.677264 1.34059e-11 Force max component initial, final = 0.57921 8.38112e-12 Final line search alpha, max atom move = 1 8.38112e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97088 | 0.97088 | 0.97088 | 0.0 | 81.87 Neigh | 0.063452 | 0.063452 | 0.063452 | 0.0 | 5.35 Comm | 0.037652 | 0.037652 | 0.037652 | 0.0 | 3.18 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.10 Other | | 0.1125 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765750 -379.47525 -379.47525 137.55577 -210.13337 -15.750782 638.55146 -379.47525 0 765800 -379.47984 -379.47984 33.223374 -35.341605 34.128605 100.88312 -379.47984 0 765900 -379.48019 -379.48019 1.4738186 9.3424067 -1.5264903 -3.3944606 -379.48019 0 766000 -379.4802 -379.4802 2.3737922 -0.84295512 -11.145048 19.10938 -379.4802 0 766100 -379.48021 -379.48021 -0.49783593 -0.25249879 -0.69855801 -0.54245101 -379.48021 0 766200 -379.48021 -379.48021 -3.3343759e-07 -0.0069654618 0.0057235806 0.0012408809 -379.48021 0 766300 -379.48021 -379.48021 6.5039404e-06 4.6046971e-05 1.8007841e-05 -4.4542991e-05 -379.48021 0 766400 -379.48021 -379.48021 -5.0401029e-06 -6.0018378e-06 -9.4808877e-06 3.6241684e-07 -379.48021 0 766500 -379.48021 -379.48021 1.3771332e-08 6.3100157e-09 2.9867685e-08 5.1362962e-09 -379.48021 0 766600 -379.48021 -379.48021 9.351229e-09 7.5879622e-09 1.0825855e-08 9.6398694e-09 -379.48021 0 766605 -379.48021 -379.48021 -1.0868938e-09 -3.8018329e-09 -1.5875379e-09 2.1286895e-09 -379.48021 0 Loop time of 1.05069 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.475249001 -379.480206594 -379.480206594 Force two-norm initial, final = 0.622078 4.47648e-12 Force max component initial, final = 0.558167 3.32544e-12 Final line search alpha, max atom move = 1 3.32544e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8405 | 0.8405 | 0.8405 | 0.0 | 79.99 Neigh | 0.079516 | 0.079516 | 0.079516 | 0.0 | 7.57 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 3.24 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.10 Other | | 0.09535 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 766605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766605 -379.35585 -379.35585 155.35316 -138.19953 -26.556924 630.81593 -379.35585 0 766700 -379.36042 -379.36042 -12.527084 -14.458187 -33.870536 10.747471 -379.36042 0 766800 -379.36045 -379.36045 -1.1471608 -1.3702838 0.73830989 -2.8095083 -379.36045 0 766900 -379.36045 -379.36045 -0.4891134 0.70279233 0.3369772 -2.5071097 -379.36045 0 767000 -379.36045 -379.36045 -0.13727218 -0.98409419 0.51258464 0.059693022 -379.36045 0 767100 -379.36045 -379.36045 -0.034959497 -0.070315411 -0.16176029 0.12719721 -379.36045 0 767200 -379.36045 -379.36045 -0.012373401 0.0094131737 -0.025089737 -0.021443641 -379.36045 0 767300 -379.36045 -379.36045 -0.0077756606 -0.010417597 -0.013158938 0.00024955302 -379.36045 0 767400 -379.36045 -379.36045 -2.3029932e-06 2.3302717e-05 -2.5230432e-05 -4.9812642e-06 -379.36045 0 767500 -379.36045 -379.36045 -1.7011736e-08 -6.966506e-09 -2.9532811e-08 -1.453589e-08 -379.36045 0 767520 -379.36045 -379.36045 2.075279e-09 8.6276081e-10 1.3699501e-09 3.9931263e-09 -379.36045 0 Loop time of 1.09535 on 1 procs for 915 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.355846088 -379.360448264 -379.360448264 Force two-norm initial, final = 0.593621 4.53347e-12 Force max component initial, final = 0.551654 3.49178e-12 Final line search alpha, max atom move = 1 3.49178e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90896 | 0.90896 | 0.90896 | 0.0 | 82.98 Neigh | 0.048347 | 0.048347 | 0.048347 | 0.0 | 4.41 Comm | 0.033993 | 0.033993 | 0.033993 | 0.0 | 3.10 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.10 Other | | 0.1028 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 89 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 : 767520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767520 -379.26314 -379.26314 128.84467 -157.68817 -67.84896 612.07113 -379.26314 0 767600 -379.26673 -379.26673 -1.6138354 -3.8185868 14.824094 -15.847013 -379.26673 0 767700 -379.2668 -379.2668 -4.0501658 -4.9043482 2.9691842 -10.215333 -379.2668 0 767800 -379.26681 -379.26681 -0.21951305 -0.42966918 -0.12867486 -0.10019511 -379.26681 0 767900 -379.26681 -379.26681 0.00015501015 -0.00064422059 -0.00058516696 0.001694418 -379.26681 0 Loop time of 0.469322 on 1 procs for 380 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 = -379.263138035 -379.266806127 -379.266806127 Force two-norm initial, final = 0.57493 3.70306e-06 Force max component initial, final = 0.535531 1.48236e-06 Final line search alpha, max atom move = 1 1.48236e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3592 | 0.3592 | 0.3592 | 0.0 | 76.54 Neigh | 0.053726 | 0.053726 | 0.053726 | 0.0 | 11.45 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 3.39 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.09 Other | | 0.04001 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767900 -379.1959 -379.1959 6.4131842 -360.81052 -128.57873 508.6288 -379.1959 0 768000 -379.19782 -379.19782 -0.96318351 -15.494942 10.366459 2.2389323 -379.19782 0 768100 -379.19783 -379.19783 -2.1284376 -2.4026165 -2.9026084 -1.0800879 -379.19783 0 768200 -379.19783 -379.19783 1.3708299 1.3491182 1.4968401 1.2665314 -379.19783 0 768300 -379.19783 -379.19783 0.0206412 0.030910034 0.097684871 -0.066671304 -379.19783 0 768400 -379.19783 -379.19783 0.00021350454 0.00049112485 -0.00033809674 0.00048748551 -379.19783 0 768469 -379.19783 -379.19783 -0.00024176913 -0.00041990138 -0.00012223184 -0.00018317419 -379.19783 0 Loop time of 0.692943 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.195898953 -379.197832063 -379.197832063 Force two-norm initial, final = 0.56502 4.69932e-07 Force max component initial, final = 0.445232 3.67745e-07 Final line search alpha, max atom move = 1 3.67745e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56873 | 0.56873 | 0.56873 | 0.0 | 82.07 Neigh | 0.037412 | 0.037412 | 0.037412 | 0.0 | 5.40 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 3.14 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.10 Other | | 0.0642 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 768469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768469 -379.14842 -379.14842 -104.69001 -523.73916 -145.56646 355.2356 -379.14842 0 768500 -379.14903 -379.14903 56.125219 67.254204 26.205847 74.915607 -379.14903 0 768600 -379.14914 -379.14914 0.70599315 -3.7755711 -3.4798296 9.3733802 -379.14914 0 768700 -379.14914 -379.14914 3.9271577 4.4623074 3.3181264 4.0010391 -379.14914 0 768800 -379.14914 -379.14914 1.1988479 2.3025915 3.647834 -2.3538819 -379.14914 0 768900 -379.14914 -379.14914 -0.12571281 -0.21923627 0.4076888 -0.56559097 -379.14914 0 769000 -379.14914 -379.14914 -0.00055237184 -0.00070933639 -0.0025442544 0.0015964753 -379.14914 0 769100 -379.14914 -379.14914 -0.00019898854 0.00036017731 -0.00066548198 -0.00029166095 -379.14914 0 769200 -379.14914 -379.14914 4.5852822e-06 4.9525208e-06 4.586962e-06 4.2163637e-06 -379.14914 0 769300 -379.14914 -379.14914 -3.1111636e-09 -5.6425251e-10 -9.3028095e-09 5.3357131e-10 -379.14914 0 769363 -379.14914 -379.14914 3.5143629e-09 -1.9172173e-10 -1.4315114e-09 1.2166322e-08 -379.14914 0 Loop time of 1.09618 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 = -379.148419277 -379.14914027 -379.14914027 Force two-norm initial, final = 0.570414 1.08242e-11 Force max component initial, final = 0.458581 1.06496e-11 Final line search alpha, max atom move = 1 1.06496e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91813 | 0.91813 | 0.91813 | 0.0 | 83.76 Neigh | 0.041749 | 0.041749 | 0.041749 | 0.0 | 3.81 Comm | 0.033037 | 0.033037 | 0.033037 | 0.0 | 3.01 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.10 Other | | 0.102 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769363 -379.12017 -379.12017 -90.12352 -381.78632 -109.64529 221.06105 -379.12017 0 769400 -379.12038 -379.12038 9.2923772 -24.025802 30.122135 21.780798 -379.12038 0 769500 -379.12042 -379.12042 -1.4798366 9.1996924 -8.5242823 -5.1149199 -379.12042 0 769600 -379.12042 -379.12042 0.73932338 -5.1749037 1.7257973 5.6670765 -379.12042 0 769700 -379.12042 -379.12042 0.011907834 -0.08731017 -0.091318203 0.21435187 -379.12042 0 769800 -379.12042 -379.12042 -0.0027429737 0.0073308691 -0.0028798109 -0.012679979 -379.12042 0 769900 -379.12042 -379.12042 8.2707722e-05 -0.00028544008 -0.0012289899 0.0017625532 -379.12042 0 770000 -379.12042 -379.12042 -1.8578245e-06 5.9082647e-05 3.2493801e-05 -9.7149922e-05 -379.12042 0 770100 -379.12042 -379.12042 6.708359e-07 2.1960837e-07 2.0759598e-06 -2.8306051e-07 -379.12042 0 770190 -379.12042 -379.12042 -2.5081184e-08 -2.379018e-08 -2.704795e-08 -2.4405422e-08 -379.12042 0 Loop time of 1.00253 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.120167345 -379.120419174 -379.120419174 Force two-norm initial, final = 0.398771 4.11784e-11 Force max component initial, final = 0.334312 2.36849e-11 Final line search alpha, max atom move = 1 2.36849e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84672 | 0.84672 | 0.84672 | 0.0 | 84.46 Neigh | 0.029941 | 0.029941 | 0.029941 | 0.0 | 2.99 Comm | 0.029854 | 0.029854 | 0.029854 | 0.0 | 2.98 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.10 Other | | 0.09482 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770190 -379.11341 -379.11341 -17.79222 -82.324834 -41.537313 70.485487 -379.11341 0 770200 -379.11343 -379.11343 -2.3835892 -7.9810508 7.6173739 -6.7870907 -379.11343 0 770300 -379.11345 -379.11345 -8.9741662 -16.21714 -7.238743 -3.466616 -379.11345 0 770400 -379.11346 -379.11346 -1.4619274 -2.2471193 -1.7205773 -0.41808555 -379.11346 0 770500 -379.11346 -379.11346 -0.21610001 -0.27508416 -0.050910569 -0.32230529 -379.11346 0 770600 -379.11346 -379.11346 -0.00079543706 0.015029558 0.020309217 -0.037725086 -379.11346 0 770700 -379.11346 -379.11346 -1.7982738e-06 1.2745363e-05 -0.00011395356 9.5813379e-05 -379.11346 0 770800 -379.11346 -379.11346 -6.6747859e-07 1.849455e-07 -1.4606674e-06 -7.2671388e-07 -379.11346 0 770840 -379.11346 -379.11346 -3.1785618e-07 -3.9630046e-07 -3.4775959e-07 -2.0950849e-07 -379.11346 0 Loop time of 0.798578 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.113405227 -379.113457599 -379.113457599 Force two-norm initial, final = 0.102269 5.69344e-10 Force max component initial, final = 0.072089 3.47045e-10 Final line search alpha, max atom move = 1 3.47045e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6621 | 0.6621 | 0.6621 | 0.0 | 82.91 Neigh | 0.037747 | 0.037747 | 0.037747 | 0.0 | 4.73 Comm | 0.024325 | 0.024325 | 0.024325 | 0.0 | 3.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.07347 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 66 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 : 770840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770840 -379.12884 -379.12884 56.490719 244.24463 35.368209 -110.14068 -379.12884 0 770900 -379.12893 -379.12893 0.45211705 2.1106634 -1.2278199 0.47350767 -379.12893 0 771000 -379.12894 -379.12894 0.71613727 0.92868209 1.1560269 0.063702798 -379.12894 0 771100 -379.12894 -379.12894 0.29334552 0.40386635 -0.0034919123 0.47966212 -379.12894 0 771200 -379.12894 -379.12894 0.00016513304 -0.00014240192 -5.37749e-05 0.00069157593 -379.12894 0 771248 -379.12894 -379.12894 0.00011889276 0.00010307543 0.00013419755 0.00011940528 -379.12894 0 Loop time of 0.494996 on 1 procs for 408 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.12883811 -379.128938908 -379.128938908 Force two-norm initial, final = 0.237144 4.10614e-07 Force max component initial, final = 0.213879 1.17517e-07 Final line search alpha, max atom move = 1 1.17517e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41377 | 0.41377 | 0.41377 | 0.0 | 83.59 Neigh | 0.020424 | 0.020424 | 0.020424 | 0.0 | 4.13 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 3.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.10 Other | | 0.04534 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771248 -379.16548 -379.16548 87.212884 480.66262 96.101752 -315.12572 -379.16548 0 771300 -379.16591 -379.16591 21.614025 22.449289 6.4573095 35.935475 -379.16591 0 771400 -379.16598 -379.16598 0.086581408 3.8494167 -0.97351741 -2.6161551 -379.16598 0 771500 -379.16598 -379.16598 -0.058365374 -1.7986445 4.9426715 -3.3191231 -379.16598 0 771600 -379.16598 -379.16598 0.00099882296 0.021399282 -0.052249539 0.033846725 -379.16598 0 771700 -379.16598 -379.16598 0.0049440603 0.0054359397 0.0034971603 0.0058990808 -379.16598 0 771731 -379.16598 -379.16598 -0.031844194 0.0072471737 -0.054398406 -0.048381351 -379.16598 0 Loop time of 0.615244 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 = -379.165481055 -379.165982817 -379.165982817 Force two-norm initial, final = 0.511499 6.44095e-05 Force max component initial, final = 0.420907 4.76348e-05 Final line search alpha, max atom move = 1 4.76348e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50168 | 0.50168 | 0.50168 | 0.0 | 81.54 Neigh | 0.039396 | 0.039396 | 0.039396 | 0.0 | 6.40 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 3.10 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.05434 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 771731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771731 -379.22253 -379.22253 18.264119 487.03984 119.96226 -552.20974 -379.22253 0 771800 -379.22409 -379.22409 -20.95137 -38.330905 -16.731794 -7.7914104 -379.22409 0 771900 -379.22416 -379.22416 6.0464861 10.121681 5.770604 2.2471733 -379.22416 0 772000 -379.22416 -379.22416 3.8420438 6.1552875 5.3354104 0.035433547 -379.22416 0 772100 -379.22416 -379.22416 -2.5394261 -8.5076665 -1.4167625 2.3061508 -379.22416 0 772200 -379.22416 -379.22416 -0.10023282 -0.27206179 0.1512673 -0.17990396 -379.22416 0 772300 -379.22416 -379.22416 -0.057068518 -0.0737549 -0.046880886 -0.050569768 -379.22416 0 772400 -379.22416 -379.22416 -0.0022429555 -0.0041550862 -0.0029771189 0.00040333872 -379.22416 0 772500 -379.22416 -379.22416 -7.6742513e-07 0.00029840857 -0.00036212152 6.141068e-05 -379.22416 0 772600 -379.22416 -379.22416 -1.1092457e-07 4.1718957e-07 -5.7976316e-09 -7.4416566e-07 -379.22416 0 772657 -379.22416 -379.22416 1.5807061e-08 4.6535877e-08 -1.8269702e-09 2.7122763e-09 -379.22416 0 Loop time of 1.15994 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.22252581 -379.224163244 -379.224163244 Force two-norm initial, final = 0.657099 4.35903e-11 Force max component initial, final = 0.483539 4.07286e-11 Final line search alpha, max atom move = 1 4.07286e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96056 | 0.96056 | 0.96056 | 0.0 | 82.81 Neigh | 0.058778 | 0.058778 | 0.058778 | 0.0 | 5.07 Comm | 0.035209 | 0.035209 | 0.035209 | 0.0 | 3.04 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.10 Other | | 0.1041 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772657 -379.30392 -379.30392 -174.26233 208.97865 94.873813 -826.63946 -379.30392 0 772700 -379.30768 -379.30768 11.098558 51.015891 77.435948 -95.156166 -379.30768 0 772800 -379.3081 -379.3081 10.616222 -0.87202357 9.7804136 22.940275 -379.3081 0 772900 -379.30811 -379.30811 0.67204087 1.2709001 1.0307518 -0.28552929 -379.30811 0 773000 -379.30811 -379.30811 -0.045570138 -0.071193674 -0.071520891 0.0060041514 -379.30811 0 773100 -379.30811 -379.30811 -0.023249243 -0.021879522 -0.14217724 0.094309036 -379.30811 0 773200 -379.30811 -379.30811 -0.00044931824 -0.00086441296 -0.00092834409 0.00044480234 -379.30811 0 773300 -379.30811 -379.30811 -0.00049286126 -0.0010789971 -0.00042611339 2.6526651e-05 -379.30811 0 773400 -379.30811 -379.30811 5.8369259e-07 7.2682756e-07 3.585317e-07 6.657185e-07 -379.30811 0 773500 -379.30811 -379.30811 1.9989465e-08 1.0449917e-08 2.5089092e-08 2.4429387e-08 -379.30811 0 773578 -379.30811 -379.30811 2.6287324e-09 2.3147865e-09 3.2663677e-09 2.3050432e-09 -379.30811 0 Loop time of 1.19486 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.303921976 -379.308113595 -379.308113595 Force two-norm initial, final = 0.762292 5.31924e-12 Force max component initial, final = 0.723693 2.85803e-12 Final line search alpha, max atom move = 1 2.85803e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95981 | 0.95981 | 0.95981 | 0.0 | 80.33 Neigh | 0.091718 | 0.091718 | 0.091718 | 0.0 | 7.68 Comm | 0.037268 | 0.037268 | 0.037268 | 0.0 | 3.12 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.09 Other | | 0.1048 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 161 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773578 -379.41791 -379.41791 -308.5652 22.791062 44.11693 -992.60359 -379.41791 0 773600 -379.42313 -379.42313 -78.434237 -69.842825 -75.920431 -89.539454 -379.42313 0 773700 -379.4241 -379.4241 4.5916991 16.184421 -4.4954301 2.0861066 -379.4241 0 773800 -379.42411 -379.42411 -1.2331504 -2.2897362 -0.34818992 -1.061525 -379.42411 0 773900 -379.42411 -379.42411 0.0035895411 -0.0069654114 0.036356279 -0.018622245 -379.42411 0 774000 -379.42411 -379.42411 0.0028344078 -0.00031046378 0.0040332365 0.0047804508 -379.42411 0 774100 -379.42411 -379.42411 1.7483668e-07 3.6766686e-07 5.6785349e-07 -4.1101032e-07 -379.42411 0 774200 -379.42411 -379.42411 -1.2096566e-08 6.2775654e-08 -6.1759128e-08 -3.7306224e-08 -379.42411 0 774221 -379.42411 -379.42411 4.2016955e-08 7.6018862e-08 1.7592412e-08 3.2439592e-08 -379.42411 0 Loop time of 0.787958 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.417907754 -379.424108111 -379.424108111 Force two-norm initial, final = 0.888797 7.5721e-11 Force max component initial, final = 0.868568 6.64767e-11 Final line search alpha, max atom move = 1 6.64767e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64564 | 0.64564 | 0.64564 | 0.0 | 81.94 Neigh | 0.048207 | 0.048207 | 0.048207 | 0.0 | 6.12 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 3.06 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.09 Other | | 0.06917 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 83 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 : 774221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774221 -379.56416 -379.56416 -305.79592 52.338501 20.606397 -990.33265 -379.56416 0 774300 -379.57015 -379.57015 -23.185565 -59.176209 8.7092998 -19.089785 -379.57015 0 774400 -379.57028 -379.57028 0.89198232 5.1939285 -0.49217052 -2.025811 -379.57028 0 774500 -379.57028 -379.57028 -4.6408131 -3.689901 -7.6091138 -2.6234245 -379.57028 0 774600 -379.57028 -379.57028 -0.16043812 0.52783247 -0.17206813 -0.8370787 -379.57028 0 774700 -379.57028 -379.57028 -0.028000741 -0.013492884 -0.039092673 -0.031416665 -379.57028 0 774800 -379.57028 -379.57028 -0.0038874947 -0.0020889828 -0.0057735845 -0.0037999168 -379.57028 0 774865 -379.57028 -379.57028 1.771602e-05 6.1599813e-09 -9.0121536e-05 0.00014326344 -379.57028 0 Loop time of 0.79738 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 = -379.564164939 -379.570284344 -379.570284344 Force two-norm initial, final = 0.893323 2.50712e-07 Force max component initial, final = 0.866076 1.25302e-07 Final line search alpha, max atom move = 1 1.25302e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64778 | 0.64778 | 0.64778 | 0.0 | 81.24 Neigh | 0.054964 | 0.054964 | 0.054964 | 0.0 | 6.89 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 3.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.06925 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 774865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774865 -379.73279 -379.73279 -234.34563 184.65846 20.525113 -908.22047 -379.73279 0 774900 -379.73775 -379.73775 -51.445816 -86.532243 -118.32019 50.51499 -379.73775 0 775000 -379.73808 -379.73808 -6.9495822 -10.03181 -3.7237406 -7.0931961 -379.73808 0 775100 -379.73809 -379.73809 1.3681046 1.6069523 1.1020269 1.3953345 -379.73809 0 775200 -379.73809 -379.73809 -0.14780485 -0.20547043 0.22672198 -0.46466609 -379.73809 0 775300 -379.73809 -379.73809 -0.0022243618 0.016347502 -0.016071211 -0.0069493767 -379.73809 0 775400 -379.73809 -379.73809 -1.3436563e-05 9.9025736e-06 -6.4026537e-05 1.3814275e-05 -379.73809 0 775500 -379.73809 -379.73809 -5.355746e-08 -3.4612387e-08 -2.37294e-08 -1.0233059e-07 -379.73809 0 775599 -379.73809 -379.73809 -3.2974964e-08 -5.7860521e-08 -5.5929173e-08 1.4864804e-08 -379.73809 0 Loop time of 0.917757 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.732786624 -379.738087138 -379.738087138 Force two-norm initial, final = 0.840998 7.33804e-11 Force max component initial, final = 0.793895 5.05511e-11 Final line search alpha, max atom move = 1 5.05511e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76058 | 0.76058 | 0.76058 | 0.0 | 82.87 Neigh | 0.046876 | 0.046876 | 0.046876 | 0.0 | 5.11 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 3.00 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.08174 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775599 -379.91191 -379.91191 -155.13939 334.35925 31.579894 -831.35733 -379.91191 0 775600 -379.91212 -379.91212 210.23635 288.1662 184.36744 158.17541 -379.91212 0 775700 -379.91645 -379.91645 3.2899661 -7.1976286 -0.54794791 17.615475 -379.91645 0 775800 -379.91646 -379.91646 -0.39815772 -0.36847376 -0.35373104 -0.47226836 -379.91646 0 775897 -379.91646 -379.91646 -0.0094645 0.010259833 -0.032599581 -0.0060537515 -379.91646 0 Loop time of 0.402995 on 1 procs for 298 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 = -379.911907108 -379.916455834 -379.916455834 Force two-norm initial, final = 0.81496 3.21317e-05 Force max component initial, final = 0.726481 2.84842e-05 Final line search alpha, max atom move = 1 2.84842e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31536 | 0.31536 | 0.31536 | 0.0 | 78.25 Neigh | 0.040112 | 0.040112 | 0.040112 | 0.0 | 9.95 Comm | 0.012844 | 0.012844 | 0.012844 | 0.0 | 3.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.09 Other | | 0.03425 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 65 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 : 775897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775897 -380.09023 -380.09023 -113.70007 432.68487 51.426815 -825.2119 -380.09023 0 775900 -380.09083 -380.09083 -30.062332 -785.94243 454.02882 241.72661 -380.09083 0 776000 -380.09431 -380.09431 -6.6366086 -2.1426536 -8.2456177 -9.5215546 -380.09431 0 776100 -380.09431 -380.09431 5.8932692 8.219737 5.2148073 4.2452633 -380.09431 0 776200 -380.09431 -380.09431 0.47899263 -0.630998 0.19304587 1.87493 -380.09431 0 776300 -380.09431 -380.09431 0.33967883 0.045883725 -0.30640239 1.2795551 -380.09431 0 776400 -380.09431 -380.09431 0.1512128 0.27069986 0.14287802 0.040060515 -380.09431 0 776427 -380.09431 -380.09431 -0.0026978433 -0.011193265 -0.021493076 0.024592811 -380.09431 0 Loop time of 0.67249 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.090227633 -380.094313887 -380.094313887 Force two-norm initial, final = 0.843208 6.93828e-05 Force max component initial, final = 0.720975 2.14928e-05 Final line search alpha, max atom move = 1 2.14928e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55666 | 0.55666 | 0.55666 | 0.0 | 82.78 Neigh | 0.03533 | 0.03533 | 0.03533 | 0.0 | 5.25 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 2.98 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.09 Other | | 0.05967 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 776427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776427 -380.25844 -380.25844 -136.88636 400.05759 88.286345 -899.00302 -380.25844 0 776500 -380.26215 -380.26215 13.933416 21.490628 -24.204952 44.514572 -380.26215 0 776600 -380.26219 -380.26219 -0.30288657 0.30663795 -1.162059 -0.053238687 -380.26219 0 776700 -380.2622 -380.2622 0.2597284 0.10770572 1.1593201 -0.48784063 -380.2622 0 776800 -380.2622 -380.2622 -2.0083656 -2.12504 -2.5293558 -1.370701 -380.2622 0 776900 -380.2622 -380.2622 -0.0020843375 0.0058025528 -0.015398196 0.0033426312 -380.2622 0 777000 -380.2622 -380.2622 2.6479813e-05 3.3943597e-05 3.073389e-05 1.4761953e-05 -380.2622 0 777100 -380.2622 -380.2622 1.6370202e-07 1.4967909e-07 3.9790526e-08 3.0163645e-07 -380.2622 0 777175 -380.2622 -380.2622 -1.1448732e-08 -1.3386022e-08 -1.361702e-08 -7.343156e-09 -380.2622 0 Loop time of 1.00044 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 = -380.258436996 -380.262196368 -380.262196368 Force two-norm initial, final = 0.885877 1.95809e-11 Force max component initial, final = 0.785348 1.18944e-11 Final line search alpha, max atom move = 1 1.18944e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80246 | 0.80246 | 0.80246 | 0.0 | 80.21 Neigh | 0.078784 | 0.078784 | 0.078784 | 0.0 | 7.87 Comm | 0.030959 | 0.030959 | 0.030959 | 0.0 | 3.09 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.09 Other | | 0.08717 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 777175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777175 -380.40932 -380.40932 -206.8817 189.67433 109.21056 -919.52999 -380.40932 0 777200 -380.41201 -380.41201 -12.380938 -20.57034 -69.305768 52.733294 -380.41201 0 777300 -380.4123 -380.4123 9.1728157 16.765912 1.5534511 9.1990844 -380.4123 0 777400 -380.41231 -380.41231 -0.11919055 0.14833323 0.41559923 -0.9215041 -380.41231 0 777500 -380.41231 -380.41231 0.0032469816 -0.014518409 0.0016763755 0.022582978 -380.41231 0 777600 -380.41231 -380.41231 -7.5209876e-06 -3.6067381e-06 -6.7187703e-06 -1.2237454e-05 -380.41231 0 777700 -380.41231 -380.41231 -2.3508847e-08 1.1884337e-07 -1.6022937e-07 -2.914054e-08 -380.41231 0 777800 -380.41231 -380.41231 1.4829537e-08 1.3434727e-08 1.7360444e-08 1.3693441e-08 -380.41231 0 777802 -380.41231 -380.41231 -4.4922428e-08 -4.6782479e-08 -4.5910536e-08 -4.207427e-08 -380.41231 0 Loop time of 0.797796 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409316239 -380.412306665 -380.412306665 Force two-norm initial, final = 0.843637 6.81038e-11 Force max component initial, final = 0.803186 4.08474e-11 Final line search alpha, max atom move = 1 4.08474e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66029 | 0.66029 | 0.66029 | 0.0 | 82.76 Neigh | 0.041687 | 0.041687 | 0.041687 | 0.0 | 5.23 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 2.99 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.07107 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 777802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777802 -380.53603 -380.53603 -264.70771 -96.53159 124.04792 -821.63946 -380.53603 0 777900 -380.53802 -380.53802 -10.149705 -8.5579806 -20.085979 -1.8051565 -380.53802 0 778000 -380.53802 -380.53802 0.46601534 -3.4308302 7.4534445 -2.6245682 -380.53802 0 778100 -380.53802 -380.53802 0.069519785 -0.33474884 0.33752052 0.20578768 -380.53802 0 778200 -380.53802 -380.53802 -0.0088059221 -0.01969766 0.023844379 -0.030564485 -380.53802 0 778300 -380.53802 -380.53802 -0.00010465885 0.00079116493 -0.001155699 5.0557523e-05 -380.53802 0 778400 -380.53802 -380.53802 6.6265626e-06 4.1063645e-06 9.0391426e-06 6.7341806e-06 -380.53802 0 778500 -380.53802 -380.53802 -2.110201e-09 -1.3532685e-08 -6.975767e-10 7.8996581e-09 -380.53802 0 778600 -380.53802 -380.53802 -9.0572832e-10 8.4795517e-12 -1.5138394e-09 -1.2118251e-09 -380.53802 0 778626 -380.53802 -380.53802 -8.4393253e-11 4.3731224e-09 2.2770762e-10 -4.8540098e-09 -380.53802 0 Loop time of 1.02688 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 = -380.536025076 -380.538024608 -380.538024608 Force two-norm initial, final = 0.743473 6.21002e-12 Force max component initial, final = 0.71758 4.24013e-12 Final line search alpha, max atom move = 1 4.24013e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86545 | 0.86545 | 0.86545 | 0.0 | 84.28 Neigh | 0.037205 | 0.037205 | 0.037205 | 0.0 | 3.62 Comm | 0.02998 | 0.02998 | 0.02998 | 0.0 | 2.92 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.10 Other | | 0.09305 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778626 -380.63425 -380.63425 -319.96721 -401.3903 123.95359 -682.46491 -380.63425 0 778700 -380.63548 -380.63548 30.875304 -7.3340801 -1.1249076 101.0849 -380.63548 0 778800 -380.63554 -380.63554 0.28613677 1.8349378 0.27314785 -1.2496753 -380.63554 0 778900 -380.63554 -380.63554 0.49281264 0.15534043 0.69433857 0.62875893 -380.63554 0 779000 -380.63554 -380.63554 0.042771869 0.78850912 0.6662068 -1.3264003 -380.63554 0 779100 -380.63554 -380.63554 -3.9859747e-05 -0.00035689264 0.00039318407 -0.00015587067 -380.63554 0 779200 -380.63554 -380.63554 9.165483e-07 -2.0858618e-05 2.8591642e-05 -4.9833786e-06 -380.63554 0 779300 -380.63554 -380.63554 1.3282404e-08 1.1763102e-08 1.2975239e-08 1.510887e-08 -380.63554 0 779400 -380.63554 -380.63554 -2.3535926e-09 -3.828983e-09 -1.733147e-09 -1.4986478e-09 -380.63554 0 779436 -380.63554 -380.63554 -2.6312666e-10 -2.7018466e-09 2.0613312e-09 -1.4886462e-10 -380.63554 0 Loop time of 1.017 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634247956 -380.635541425 -380.635541425 Force two-norm initial, final = 0.707836 3.61285e-12 Force max component initial, final = 0.595928 2.3591e-12 Final line search alpha, max atom move = 1 2.3591e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84123 | 0.84123 | 0.84123 | 0.0 | 82.72 Neigh | 0.053134 | 0.053134 | 0.053134 | 0.0 | 5.22 Comm | 0.030823 | 0.030823 | 0.030823 | 0.0 | 3.03 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.09 Other | | 0.09072 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 97 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 : 779436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779436 -380.70345 -380.70345 -315.4217 -601.89659 161.66143 -506.02993 -380.70345 0 779500 -380.70416 -380.70416 -31.916651 -61.26535 -35.966301 1.4816986 -380.70416 0 779600 -380.7042 -380.7042 -10.063405 -3.3910302 -11.797798 -15.001387 -380.7042 0 779700 -380.7042 -380.7042 0.35627883 2.6687424 -2.7536794 1.1537735 -380.7042 0 779800 -380.7042 -380.7042 0.96985041 1.1483269 0.72453141 1.0366929 -380.7042 0 779900 -380.7042 -380.7042 0.0023514703 0.0033883093 -0.0094011881 0.01306729 -380.7042 0 780000 -380.7042 -380.7042 3.0506093e-05 0.0002171757 -0.00010720547 -1.8451953e-05 -380.7042 0 780100 -380.7042 -380.7042 2.2237731e-06 2.9018205e-06 1.6996767e-06 2.0698222e-06 -380.7042 0 780147 -380.7042 -380.7042 -2.1470124e-08 -2.0582779e-08 -2.01782e-08 -2.3649393e-08 -380.7042 0 Loop time of 0.934975 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703451977 -380.704200203 -380.704200203 Force two-norm initial, final = 0.70471 3.95961e-11 Force max component initial, final = 0.525463 2.06455e-11 Final line search alpha, max atom move = 1 2.06455e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77583 | 0.77583 | 0.77583 | 0.0 | 82.98 Neigh | 0.046278 | 0.046278 | 0.046278 | 0.0 | 4.95 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 2.98 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.10 Other | | 0.08392 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 780147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780147 -380.74456 -380.74456 -247.72957 -668.70499 237.66751 -312.15124 -380.74456 0 780200 -380.74493 -380.74493 9.2774431 18.315583 45.061189 -35.544443 -380.74493 0 780300 -380.74495 -380.74495 4.4430941 4.7625951 3.0315153 5.5351717 -380.74495 0 780400 -380.74495 -380.74495 4.7874716 3.6285282 5.7689803 4.9649062 -380.74495 0 780500 -380.74495 -380.74495 -0.17668417 -1.3531401 0.85271404 -0.029626437 -380.74495 0 780600 -380.74495 -380.74495 0.00097815712 0.0010053743 0.00092857027 0.0010005268 -380.74495 0 780695 -380.74495 -380.74495 -3.4541451e-06 -7.8251442e-05 -4.9519191e-05 0.0001174082 -380.74495 0 Loop time of 0.718819 on 1 procs for 548 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.744556486 -380.744950167 -380.744950167 Force two-norm initial, final = 0.678098 1.32682e-07 Force max component initial, final = 0.58366 1.02468e-07 Final line search alpha, max atom move = 1 1.02468e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58941 | 0.58941 | 0.58941 | 0.0 | 82.00 Neigh | 0.042974 | 0.042974 | 0.042974 | 0.0 | 5.98 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.09 Other | | 0.06393 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 780695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780695 -380.75918 -380.75918 -116.42708 -571.84523 331.4978 -108.9338 -380.75918 0 780700 -380.75932 -380.75932 -7.7458593 -50.743525 32.924647 -5.4187002 -380.75932 0 780800 -380.75937 -380.75937 0.2744042 1.3677866 4.0635777 -4.6081517 -380.75937 0 780900 -380.75937 -380.75937 -0.42621912 -0.0075004164 -0.062501899 -1.208655 -380.75937 0 781000 -380.75937 -380.75937 -0.0069713189 0.036134185 -0.013082302 -0.04396584 -380.75937 0 781100 -380.75937 -380.75937 0.0018492749 -0.001651975 -0.00062604708 0.0078258468 -380.75937 0 781200 -380.75937 -380.75937 -0.00011431482 -0.00011953724 -0.0001296405 -9.3766709e-05 -380.75937 0 781256 -380.75937 -380.75937 1.1525424e-06 1.7238413e-06 1.2995464e-06 4.342396e-07 -380.75937 0 Loop time of 0.72213 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.759176262 -380.759369067 -380.759369067 Force two-norm initial, final = 0.584905 2.12574e-09 Force max component initial, final = 0.499032 1.5048e-09 Final line search alpha, max atom move = 1 1.5048e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.588 | 0.588 | 0.588 | 0.0 | 81.43 Neigh | 0.047657 | 0.047657 | 0.047657 | 0.0 | 6.60 Comm | 0.021999 | 0.021999 | 0.021999 | 0.0 | 3.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.0637 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 78 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 : 781256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781256 -380.74855 -380.74855 53.62439 -348.33892 424.80755 84.404538 -380.74855 0 781300 -380.74868 -380.74868 2.8089623 1.9875238 -2.0113413 8.4507044 -380.74868 0 781400 -380.74868 -380.74868 0.27483537 0.98735816 2.6990351 -2.8618872 -380.74868 0 781500 -380.74869 -380.74869 -1.7793271 -3.4020378 -1.2597349 -0.6762086 -380.74869 0 781600 -380.74869 -380.74869 1.9845121 1.8275923 2.7057812 1.4201627 -380.74869 0 781700 -380.74869 -380.74869 -0.13091792 0.24001005 -0.73434784 0.10158403 -380.74869 0 781800 -380.74869 -380.74869 -0.031122694 -0.003725335 -0.035256735 -0.054386012 -380.74869 0 781900 -380.74869 -380.74869 -0.020525343 0.014615231 -0.027034232 -0.049157027 -380.74869 0 782000 -380.74869 -380.74869 0.00078930768 0.00064390396 0.0018199036 -9.5884558e-05 -380.74869 0 782100 -380.74869 -380.74869 -0.00012194528 -0.00031268806 -4.7309272e-06 -4.8416863e-05 -380.74869 0 782200 -380.74869 -380.74869 6.2001229e-08 1.3331819e-07 1.5456825e-08 3.7228669e-08 -380.74869 0 782300 -380.74869 -380.74869 -2.011323e-08 9.398931e-09 -9.045359e-08 2.0714971e-08 -380.74869 0 782400 -380.74869 -380.74869 -4.9698486e-09 1.1875276e-08 -1.3394396e-08 -1.3390426e-08 -380.74869 0 782500 -380.74869 -380.74869 -1.0601683e-08 -2.0669936e-08 -2.6161502e-09 -8.5189634e-09 -380.74869 0 782556 -380.74869 -380.74869 -1.2478424e-10 -2.2792227e-09 -1.2970691e-10 2.0345769e-09 -380.74869 0 Loop time of 1.52284 on 1 procs for 1300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.748552414 -380.748687115 -380.748687115 Force two-norm initial, final = 0.485225 2.93554e-12 Force max component initial, final = 0.370686 1.98951e-12 Final line search alpha, max atom move = 1 1.98951e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 87.08 Neigh | 0.0081699 | 0.0081699 | 0.0081699 | 0.0 | 0.54 Comm | 0.043223 | 0.043223 | 0.043223 | 0.0 | 2.84 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.10 Other | | 0.1435 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782556 -380.7144 -380.7144 217.65015 -98.636213 494.54802 257.03866 -380.7144 0 782600 -380.71461 -380.71461 13.583783 32.374887 18.077041 -9.7005785 -380.71461 0 782700 -380.71462 -380.71462 0.49342164 -0.06944918 2.4195736 -0.86985951 -380.71462 0 782800 -380.71462 -380.71462 0.63565573 0.22183802 0.75083872 0.93429045 -380.71462 0 782900 -380.71462 -380.71462 0.24548179 0.52656093 0.025328371 0.18455607 -380.71462 0 783000 -380.71462 -380.71462 0.009071834 0.0057395908 0.007496283 0.013979628 -380.71462 0 783100 -380.71462 -380.71462 3.483699e-07 -1.0116976e-06 1.1699075e-06 8.8689987e-07 -380.71462 0 783200 -380.71462 -380.71462 6.9235381e-08 1.1771477e-08 1.0390883e-07 9.2025841e-08 -380.71462 0 783214 -380.71462 -380.71462 8.605096e-09 7.4849591e-09 5.3907206e-09 1.2939608e-08 -380.71462 0 Loop time of 0.80615 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.714399553 -380.714621563 -380.714621563 Force two-norm initial, final = 0.495176 1.42308e-11 Force max component initial, final = 0.431558 1.12924e-11 Final line search alpha, max atom move = 1 1.12924e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68341 | 0.68341 | 0.68341 | 0.0 | 84.77 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.98 Comm | 0.023791 | 0.023791 | 0.023791 | 0.0 | 2.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.09 Other | | 0.07399 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783214 -380.66106 -380.66106 344.63911 87.099398 520.25829 426.55964 -380.66106 0 783300 -380.66159 -380.66159 14.236078 20.584727 -7.1915007 29.315008 -380.66159 0 783400 -380.6616 -380.6616 1.1458774 1.2444486 1.0221757 1.1710079 -380.6616 0 783500 -380.6616 -380.6616 -0.20435623 -0.24468306 -0.37556105 0.0071754308 -380.6616 0 783600 -380.6616 -380.6616 0.0017416084 0.00053941854 0.0056066204 -0.00092121384 -380.6616 0 783700 -380.6616 -380.6616 2.4542498e-07 1.488615e-06 -4.8790767e-07 -2.6443239e-07 -380.6616 0 783800 -380.6616 -380.6616 1.5899431e-09 1.44429e-08 -2.2494469e-08 1.2821398e-08 -380.6616 0 783900 -380.6616 -380.6616 2.0006339e-10 3.3753e-09 -1.0381491e-09 -1.7369607e-09 -380.6616 0 783946 -380.6616 -380.6616 2.226971e-09 2.4235251e-09 5.7457974e-10 3.6828082e-09 -380.6616 0 Loop time of 0.917992 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661061222 -380.661599193 -380.661599193 Force two-norm initial, final = 0.595936 4.746e-12 Force max component initial, final = 0.454061 3.21457e-12 Final line search alpha, max atom move = 1 3.21457e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77043 | 0.77043 | 0.77043 | 0.0 | 83.93 Neigh | 0.036281 | 0.036281 | 0.036281 | 0.0 | 3.95 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 2.96 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.10 Other | | 0.08307 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783946 -380.59704 -380.59704 385.49452 96.195164 485.56053 574.72786 -380.59704 0 784000 -380.59815 -380.59815 16.177306 42.996924 28.417109 -22.882115 -380.59815 0 784100 -380.59817 -380.59817 1.6003174 0.88945426 2.2743585 1.6371393 -380.59817 0 784200 -380.59818 -380.59818 -0.97726851 0.20946518 0.40396651 -3.5452372 -380.59818 0 784300 -380.59818 -380.59818 -0.60180092 -0.73160703 -0.63098582 -0.44280991 -380.59818 0 784324 -380.59818 -380.59818 -0.0013252195 -0.014027138 -0.0024518128 0.012503292 -380.59818 0 Loop time of 0.503838 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.597037608 -380.59817572 -380.59817572 Force two-norm initial, final = 0.670481 4.18199e-05 Force max component initial, final = 0.501719 1.22497e-05 Final line search alpha, max atom move = 1 1.22497e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38969 | 0.38969 | 0.38969 | 0.0 | 77.34 Neigh | 0.055181 | 0.055181 | 0.055181 | 0.0 | 10.95 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 3.23 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04216 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784324 -380.53115 -380.53115 250.58793 -207.46177 386.91099 572.31457 -380.53115 0 784400 -380.5324 -380.5324 13.857626 25.160389 15.133868 1.27862 -380.5324 0 784500 -380.53241 -380.53241 -5.9361036 10.941948 -7.2203259 -21.529933 -380.53241 0 784600 -380.53241 -380.53241 -0.86649782 -2.0655638 -1.1553635 0.62143381 -380.53241 0 784700 -380.53241 -380.53241 0.022132963 0.076215405 -0.021536351 0.011719836 -380.53241 0 784800 -380.53241 -380.53241 -0.0016619345 -0.0013103327 -0.0021926807 -0.0014827902 -380.53241 0 784900 -380.53241 -380.53241 -2.9419343e-07 -5.1780169e-05 2.6064025e-05 2.4833564e-05 -380.53241 0 785000 -380.53241 -380.53241 5.5221419e-07 6.3356227e-07 7.5874217e-07 2.6433814e-07 -380.53241 0 785083 -380.53241 -380.53241 6.4108658e-10 3.2667845e-09 1.26734e-09 -2.6108648e-09 -380.53241 0 Loop time of 0.93034 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.531145758 -380.532410259 -380.532410259 Force two-norm initial, final = 0.639139 5.37052e-12 Force max component initial, final = 0.49975 2.85379e-12 Final line search alpha, max atom move = 1 2.85379e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77781 | 0.77781 | 0.77781 | 0.0 | 83.61 Neigh | 0.039069 | 0.039069 | 0.039069 | 0.0 | 4.20 Comm | 0.027729 | 0.027729 | 0.027729 | 0.0 | 2.98 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.09 Other | | 0.08472 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 66 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 : 785083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785083 -380.46821 -380.46821 82.229076 -499.17719 278.42097 467.44345 -380.46821 0 785100 -380.469 -380.469 2.7548433 8.7772092 17.064906 -17.577585 -380.469 0 785200 -380.46914 -380.46914 -0.62357947 -3.7606359 -0.82944644 2.7193439 -380.46914 0 785300 -380.46914 -380.46914 0.091331548 -0.42349308 0.73340828 -0.035920558 -380.46914 0 785400 -380.46914 -380.46914 0.1339115 0.022157968 0.466854 -0.08727748 -380.46914 0 785500 -380.46914 -380.46914 -0.002866965 0.00096168132 -0.0054085247 -0.0041540515 -380.46914 0 785575 -380.46914 -380.46914 0.00012328305 0.00045570693 0.0002291613 -0.00031501908 -380.46914 0 Loop time of 0.587657 on 1 procs for 492 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 = -380.468212186 -380.46914258 -380.46914258 Force two-norm initial, final = 0.650517 2.13036e-06 Force max component initial, final = 0.435969 5.43973e-07 Final line search alpha, max atom move = 1 5.43973e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48999 | 0.48999 | 0.48999 | 0.0 | 83.38 Neigh | 0.026506 | 0.026506 | 0.026506 | 0.0 | 4.51 Comm | 0.017761 | 0.017761 | 0.017761 | 0.0 | 3.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.05272 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785575 -380.41562 -380.41562 22.775816 -477.4818 183.6289 362.18035 -380.41562 0 785600 -380.41613 -380.41613 20.069172 -2.7584636 28.710363 34.255617 -380.41613 0 785700 -380.41619 -380.41619 5.232014 3.1684726 5.5461137 6.9814557 -380.41619 0 785800 -380.41619 -380.41619 0.60705607 2.1397094 0.77781464 -1.0963558 -380.41619 0 785900 -380.41619 -380.41619 0.18008806 0.223207 0.49100874 -0.17395155 -380.41619 0 786000 -380.41619 -380.41619 0.0085743512 -0.0030195047 0.02313509 0.0056074688 -380.41619 0 786100 -380.41619 -380.41619 0.0027103923 5.5367274e-05 0.0035547438 0.0045210657 -380.41619 0 786200 -380.41619 -380.41619 0.00022840542 0.00020508377 0.00031196218 0.00016817031 -380.41619 0 786300 -380.41619 -380.41619 1.4097437e-07 1.9494616e-07 1.9963074e-07 2.8346205e-08 -380.41619 0 786400 -380.41619 -380.41619 3.1271628e-08 7.8505397e-08 -8.1492899e-08 9.6802385e-08 -380.41619 0 786465 -380.41619 -380.41619 4.2200472e-08 3.6992535e-08 2.0914504e-08 6.8694377e-08 -380.41619 0 Loop time of 1.08892 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.415615505 -380.416194704 -380.416194704 Force two-norm initial, final = 0.551102 7.10937e-11 Force max component initial, final = 0.417057 5.99899e-11 Final line search alpha, max atom move = 1 5.99899e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91882 | 0.91882 | 0.91882 | 0.0 | 84.38 Neigh | 0.036848 | 0.036848 | 0.036848 | 0.0 | 3.38 Comm | 0.032064 | 0.032064 | 0.032064 | 0.0 | 2.94 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.10 Other | | 0.09994 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 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 : 786465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786465 -380.38279 -380.38279 9.5584734 -285.85607 84.615854 229.91563 -380.38279 0 786500 -380.38298 -380.38298 11.182405 9.4881944 13.56374 10.495281 -380.38298 0 786600 -380.38301 -380.38301 1.2564324 1.433383 1.739405 0.59650939 -380.38301 0 786700 -380.38301 -380.38301 0.97805581 0.10882924 0.95874631 1.8665919 -380.38301 0 786800 -380.38301 -380.38301 0.51946227 0.51215508 0.35946469 0.68676706 -380.38301 0 786900 -380.38301 -380.38301 -0.1710387 -0.17183849 -0.12658613 -0.21469147 -380.38301 0 787000 -380.38301 -380.38301 -0.0012999846 -0.0016171001 -0.0013653969 -0.00091745695 -380.38301 0 787100 -380.38301 -380.38301 -6.6686085e-06 -8.55477e-06 -6.0634603e-06 -5.3875953e-06 -380.38301 0 787200 -380.38301 -380.38301 -3.408924e-08 -5.7010601e-08 -3.577721e-08 -9.4799084e-09 -380.38301 0 787286 -380.38301 -380.38301 -1.5149849e-09 -2.1176994e-09 -1.457508e-09 -9.6974731e-10 -380.38301 0 Loop time of 1.01036 on 1 procs for 821 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.382786714 -380.383010971 -380.383010971 Force two-norm initial, final = 0.3309 2.91772e-12 Force max component initial, final = 0.249693 1.85018e-12 Final line search alpha, max atom move = 1 1.85018e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85891 | 0.85891 | 0.85891 | 0.0 | 85.01 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 2.54 Comm | 0.029696 | 0.029696 | 0.029696 | 0.0 | 2.94 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.11 Other | | 0.09479 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 787286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787286 -380.3756 -380.3756 -8.1279617 -50.240589 -23.845747 49.702451 -380.3756 0 787300 -380.37562 -380.37562 6.7783681 -23.107063 28.023837 15.418331 -380.37562 0 787400 -380.37563 -380.37563 -1.1776549 -1.4981575 -4.309367 2.2745597 -380.37563 0 787500 -380.37563 -380.37563 1.4136077 1.9785706 1.665584 0.59666834 -380.37563 0 787600 -380.37563 -380.37563 -0.47604353 0.15549309 -0.63363331 -0.94999037 -380.37563 0 787700 -380.37563 -380.37563 0.18719151 0.24662498 0.13793818 0.17701138 -380.37563 0 787800 -380.37563 -380.37563 0.088267885 -0.064187713 0.11268744 0.21630393 -380.37563 0 787900 -380.37563 -380.37563 0.0099940659 0.009342143 0.019792981 0.00084707424 -380.37563 0 788000 -380.37563 -380.37563 3.3139887e-06 0.00080281498 0.00067054102 -0.001463414 -380.37563 0 788100 -380.37563 -380.37563 5.5514902e-09 2.0914943e-08 -6.6714766e-09 2.4110044e-09 -380.37563 0 788200 -380.37563 -380.37563 1.4174238e-08 1.348893e-08 1.1091894e-08 1.794189e-08 -380.37563 0 788234 -380.37563 -380.37563 6.4057404e-09 5.1556784e-09 4.2214146e-09 9.8401282e-09 -380.37563 0 Loop time of 1.11328 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375595361 -380.375627562 -380.375627562 Force two-norm initial, final = 0.0666661 1.17587e-11 Force max component initial, final = 0.0438863 8.59524e-12 Final line search alpha, max atom move = 1 8.59524e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96636 | 0.96636 | 0.96636 | 0.0 | 86.80 Neigh | 0.0074275 | 0.0074275 | 0.0074275 | 0.0 | 0.67 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 2.87 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.10 Other | | 0.1062 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 788234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788234 -380.39431 -380.39431 -42.920427 177.55602 -136.32494 -169.99237 -380.39431 0 788300 -380.39449 -380.39449 -4.6416359 -7.4475978 -2.9228158 -3.5544942 -380.39449 0 788400 -380.3945 -380.3945 3.7649429 3.4945544 4.584356 3.2159183 -380.3945 0 788500 -380.3945 -380.3945 1.332913 3.4989363 2.2831835 -1.7833808 -380.3945 0 788600 -380.3945 -380.3945 0.56001559 1.9839269 -0.9907318 0.6868517 -380.3945 0 788700 -380.3945 -380.3945 0.51027611 1.0931581 -0.079259042 0.51692925 -380.3945 0 788800 -380.3945 -380.3945 0.11741769 0.19928095 0.031444229 0.12152788 -380.3945 0 788900 -380.3945 -380.3945 0.018096867 0.037515432 -0.0068511258 0.023626296 -380.3945 0 789000 -380.3945 -380.3945 1.8807448e-05 0.00018368026 0.00012929034 -0.00025654826 -380.3945 0 789100 -380.3945 -380.3945 -8.9675492e-08 -1.0512123e-07 -1.3786315e-07 -2.6042093e-08 -380.3945 0 789174 -380.3945 -380.3945 1.000114e-08 5.080077e-09 1.4290599e-08 1.0632745e-08 -380.3945 0 Loop time of 1.13359 on 1 procs for 940 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394309841 -380.394503045 -380.394503045 Force two-norm initial, final = 0.248843 1.67923e-11 Force max component initial, final = 0.155099 1.24833e-11 Final line search alpha, max atom move = 1 1.24833e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96374 | 0.96374 | 0.96374 | 0.0 | 85.02 Neigh | 0.028749 | 0.028749 | 0.028749 | 0.0 | 2.54 Comm | 0.033457 | 0.033457 | 0.033457 | 0.0 | 2.95 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.10 Other | | 0.1063 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789174 -380.43414 -380.43414 -97.145699 346.0415 -245.39548 -392.08312 -380.43414 0 789200 -380.43473 -380.43473 8.2675056 2.4341506 30.121222 -7.7528559 -380.43473 0 789300 -380.43481 -380.43481 1.301886 -1.3452927 1.5063328 3.7446178 -380.43481 0 789400 -380.43481 -380.43481 0.24028421 0.83843965 0.29286212 -0.41044913 -380.43481 0 789500 -380.43481 -380.43481 0.46542849 0.39075838 0.27626281 0.72926428 -380.43481 0 789600 -380.43481 -380.43481 -0.20002321 -0.1716772 -0.26874737 -0.15964507 -380.43481 0 789700 -380.43481 -380.43481 0.031259166 -0.01425365 0.016882662 0.091148485 -380.43481 0 789800 -380.43481 -380.43481 0.0093645774 0.01080296 0.0083054284 0.0089853444 -380.43481 0 789900 -380.43481 -380.43481 1.797363e-07 7.6027539e-05 3.1366515e-05 -0.00010685484 -380.43481 0 790000 -380.43481 -380.43481 -6.2979993e-08 6.7921254e-08 -1.8095238e-07 -7.5908852e-08 -380.43481 0 790067 -380.43481 -380.43481 3.1720433e-10 3.9546709e-10 3.7236273e-10 1.8378316e-10 -380.43481 0 Loop time of 1.08354 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434142855 -380.434812001 -380.434812001 Force two-norm initial, final = 0.509853 2.25119e-12 Force max component initial, final = 0.342475 6.45484e-13 Final line search alpha, max atom move = 1 6.45484e-13 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91709 | 0.91709 | 0.91709 | 0.0 | 84.64 Neigh | 0.032121 | 0.032121 | 0.032121 | 0.0 | 2.96 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 2.99 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.10 Other | | 0.1006 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 790067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790067 -380.4879 -380.4879 -210.75719 313.99816 -355.60201 -590.66771 -380.4879 0 790100 -380.48906 -380.48906 26.907744 34.743571 16.710364 29.269297 -380.48906 0 790200 -380.48917 -380.48917 0.80863746 -4.6827925 -0.36960642 7.4783113 -380.48917 0 790300 -380.48917 -380.48917 -1.2152412 -2.1236201 -0.75231573 -0.76978787 -380.48917 0 790400 -380.48917 -380.48917 0.13178009 0.084225774 0.20435544 0.10675907 -380.48917 0 790493 -380.48917 -380.48917 -1.8492244e-05 -2.0942541e-05 -1.777826e-05 -1.675593e-05 -380.48917 0 Loop time of 0.548538 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.487904214 -380.489170769 -380.489170769 Force two-norm initial, final = 0.669849 5.49197e-08 Force max component initial, final = 0.515882 1.82832e-08 Final line search alpha, max atom move = 1 1.82832e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43883 | 0.43883 | 0.43883 | 0.0 | 80.00 Neigh | 0.042657 | 0.042657 | 0.042657 | 0.0 | 7.78 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 3.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.04898 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 790493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790493 -380.55006 -380.55006 -387.95147 38.286146 -476.44774 -725.69281 -380.55006 0 790500 -380.55113 -380.55113 -32.1183 -33.572827 -60.86366 -1.9184136 -380.55113 0 790600 -380.55168 -380.55168 27.324814 26.199025 32.795828 22.97959 -380.55168 0 790700 -380.55172 -380.55172 2.4580349 -7.0471181 -6.2053645 20.626587 -380.55172 0 790800 -380.55173 -380.55173 -1.870558 0.66021088 -0.22351265 -6.0483722 -380.55173 0 790900 -380.55173 -380.55173 0.22996179 0.18011656 0.25730834 0.25246048 -380.55173 0 791000 -380.55173 -380.55173 0.007886158 -0.007802522 0.01813953 0.013321466 -380.55173 0 791100 -380.55173 -380.55173 0.012821616 0.0017980223 0.033068085 0.0035987401 -380.55173 0 791200 -380.55173 -380.55173 -0.00020520189 -0.00026524834 -0.00014815705 -0.00020220029 -380.55173 0 791300 -380.55173 -380.55173 -3.0219321e-09 1.2132589e-07 -1.244933e-07 -5.898385e-09 -380.55173 0 791386 -380.55173 -380.55173 -1.7403799e-09 -7.007598e-10 -1.4461636e-09 -3.0742164e-09 -380.55173 0 Loop time of 1.25542 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.550063801 -380.55172806 -380.55172806 Force two-norm initial, final = 0.769552 6.38995e-12 Force max component initial, final = 0.633703 2.68454e-12 Final line search alpha, max atom move = 1 2.68454e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93048 | 0.93048 | 0.93048 | 0.0 | 74.12 Neigh | 0.17527 | 0.17527 | 0.17527 | 0.0 | 13.96 Comm | 0.043209 | 0.043209 | 0.043209 | 0.0 | 3.44 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.09 Other | | 0.1051 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 297 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791386 -380.61384 -380.61384 -430.76245 -74.289128 -566.93072 -651.06751 -380.61384 0 791400 -380.61475 -380.61475 68.190909 109.38287 30.34066 64.849196 -380.61475 0 791500 -380.61498 -380.61498 1.6061699 5.0957281 0.10510296 -0.38232148 -380.61498 0 791600 -380.61498 -380.61498 -3.0738237 -4.6331213 -1.4538159 -3.1345338 -380.61498 0 791700 -380.61498 -380.61498 -0.68220454 -2.0659267 0.41205757 -0.39274448 -380.61498 0 791800 -380.61498 -380.61498 0.14711918 0.17313084 -0.026036237 0.29426293 -380.61498 0 791900 -380.61498 -380.61498 0.011868119 0.026077768 -0.010515672 0.020042261 -380.61498 0 792000 -380.61498 -380.61498 0.0011476754 0.0017907753 0.00075719161 0.00089505936 -380.61498 0 792100 -380.61498 -380.61498 -2.65711e-10 -1.6449178e-05 -1.5262467e-05 3.1710848e-05 -380.61498 0 792200 -380.61498 -380.61498 8.5022515e-09 4.2155324e-09 9.949979e-09 1.1341243e-08 -380.61498 0 792267 -380.61498 -380.61498 1.0800285e-08 1.0219563e-08 1.5984173e-08 6.1971191e-09 -380.61498 0 Loop time of 1.04578 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.613836841 -380.614979791 -380.614979791 Force two-norm initial, final = 0.764197 1.78796e-11 Force max component initial, final = 0.568382 1.39532e-11 Final line search alpha, max atom move = 1 1.39532e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87641 | 0.87641 | 0.87641 | 0.0 | 83.80 Neigh | 0.039178 | 0.039178 | 0.039178 | 0.0 | 3.75 Comm | 0.031638 | 0.031638 | 0.031638 | 0.0 | 3.03 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.10 Other | | 0.09734 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 792267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792267 -380.66577 -380.66577 -308.96345 91.09283 -589.89079 -428.09238 -380.66577 0 792300 -380.6662 -380.6662 -7.3158346 42.13395 -18.217576 -45.863878 -380.6662 0 792400 -380.66623 -380.66623 1.1476725 1.5056521 1.5894525 0.34791284 -380.66623 0 792500 -380.66623 -380.66623 1.5004392 0.53085705 0.50244722 3.4680132 -380.66623 0 792600 -380.66623 -380.66623 0.13303528 0.17430005 0.15542125 0.069384528 -380.66623 0 792700 -380.66623 -380.66623 -4.0520687e-06 -5.3018143e-05 -1.161856e-05 5.2480498e-05 -380.66623 0 792800 -380.66623 -380.66623 2.1760885e-07 6.6181077e-07 -2.0323461e-07 1.942504e-07 -380.66623 0 792832 -380.66623 -380.66623 6.9309982e-10 -6.9571491e-10 1.2377305e-09 1.5372839e-09 -380.66623 0 Loop time of 0.688118 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.665766465 -380.666234961 -380.666234961 Force two-norm initial, final = 0.64401 4.475e-12 Force max component initial, final = 0.514833 1.34156e-12 Final line search alpha, max atom move = 1 1.34156e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57663 | 0.57663 | 0.57663 | 0.0 | 83.80 Neigh | 0.024759 | 0.024759 | 0.024759 | 0.0 | 3.60 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 3.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.06506 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792832 -380.6948 -380.6948 -145.40822 327.33246 -557.20111 -206.35602 -380.6948 0 792900 -380.69502 -380.69502 7.0724166 22.065739 2.4876301 -3.3361191 -380.69502 0 793000 -380.69502 -380.69502 0.211909 1.8857993 -3.8656598 2.6155875 -380.69502 0 793100 -380.69503 -380.69503 -3.4651763 -2.4965495 -3.9725071 -3.9264722 -380.69503 0 793200 -380.69503 -380.69503 0.11416176 -0.20209505 -0.21476479 0.75934511 -380.69503 0 793300 -380.69503 -380.69503 0.0012083426 -0.019260659 0.025519263 -0.002633576 -380.69503 0 793400 -380.69503 -380.69503 6.6210101e-06 1.5062148e-06 1.0258025e-05 8.0987899e-06 -380.69503 0 793500 -380.69503 -380.69503 -5.5529131e-06 -4.0828832e-06 -7.2319929e-06 -5.3438632e-06 -380.69503 0 793600 -380.69503 -380.69503 -3.0728822e-09 -5.8832908e-08 4.309308e-08 6.5211819e-09 -380.69503 0 793627 -380.69503 -380.69503 -3.6102112e-08 -6.7756165e-08 -2.6795806e-08 -1.3754365e-08 -380.69503 0 Loop time of 0.929395 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.694797363 -380.695025959 -380.695025959 Force two-norm initial, final = 0.592624 6.48122e-11 Force max component initial, final = 0.48621 5.90991e-11 Final line search alpha, max atom move = 1 5.90991e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79932 | 0.79932 | 0.79932 | 0.0 | 86.00 Neigh | 0.011491 | 0.011491 | 0.011491 | 0.0 | 1.24 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 2.95 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.10 Other | | 0.09 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 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 : 793627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793627 -380.69584 -380.69584 26.030058 551.16593 -485.07908 12.003329 -380.69584 0 793700 -380.69605 -380.69605 -1.0739189 -2.263473 -0.7612124 -0.19707115 -380.69605 0 793800 -380.69605 -380.69605 -0.56185856 -1.1788624 -0.68371641 0.17700312 -380.69605 0 793900 -380.69605 -380.69605 0.0072946764 0.030399178 -0.044325015 0.035809866 -380.69605 0 794000 -380.69605 -380.69605 -1.8428762e-05 -0.00047844644 -0.00047892656 0.00090208671 -380.69605 0 794100 -380.69605 -380.69605 -6.1220237e-07 -1.1550967e-07 -2.538382e-07 -1.4672592e-06 -380.69605 0 794192 -380.69605 -380.69605 1.8637739e-08 2.1500466e-08 1.741984e-08 1.6992912e-08 -380.69605 0 Loop time of 0.632188 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.695844572 -380.696050983 -380.696050983 Force two-norm initial, final = 0.640848 2.87398e-11 Force max component initial, final = 0.480901 1.8752e-11 Final line search alpha, max atom move = 1 1.8752e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53938 | 0.53938 | 0.53938 | 0.0 | 85.32 Neigh | 0.013041 | 0.013041 | 0.013041 | 0.0 | 2.06 Comm | 0.018935 | 0.018935 | 0.018935 | 0.0 | 3.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.10 Other | | 0.06007 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 794192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794192 -380.66708 -380.66708 173.50047 691.16216 -394.95192 224.29118 -380.66708 0 794200 -380.66736 -380.66736 2.6173851 -10.444618 5.6528287 12.643945 -380.66736 0 794300 -380.6674 -380.6674 -0.31200883 1.6346804 1.60319 -4.1738969 -380.6674 0 794400 -380.6674 -380.6674 0.722478 1.8377783 2.782425 -2.4527694 -380.6674 0 794500 -380.6674 -380.6674 -0.69453822 -0.70157934 -1.0808333 -0.30120204 -380.6674 0 794600 -380.6674 -380.6674 -0.03011612 -0.028322725 -0.034113462 -0.027912175 -380.6674 0 794619 -380.6674 -380.6674 0.033893474 0.036413441 0.032393509 0.032873473 -380.6674 0 Loop time of 0.500548 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.667082668 -380.667399029 -380.667399029 Force two-norm initial, final = 0.722283 6.73032e-05 Force max component initial, final = 0.60306 3.1761e-05 Final line search alpha, max atom move = 1 3.1761e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42472 | 0.42472 | 0.42472 | 0.0 | 84.85 Neigh | 0.011725 | 0.011725 | 0.011725 | 0.0 | 2.34 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 3.06 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.04819 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 20 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 : 794619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794619 -380.60829 -380.60829 259.5453 686.28441 -308.15002 400.5015 -380.60829 0 794700 -380.60879 -380.60879 -10.212809 -1.1805683 -15.411786 -14.046072 -380.60879 0 794800 -380.6088 -380.6088 -0.089306641 -10.400342 5.8508281 4.2815943 -380.6088 0 794900 -380.60881 -380.60881 -0.33630777 -0.047559261 3.0615918 -4.0229559 -380.60881 0 795000 -380.60881 -380.60881 -1.0047294 -0.40198641 -0.89478301 -1.7174188 -380.60881 0 795100 -380.60881 -380.60881 -0.0023085405 -0.0062571108 -0.0029260935 0.0022575827 -380.60881 0 795200 -380.60881 -380.60881 -4.6368908e-05 -5.5797229e-05 7.6229335e-06 -9.0932428e-05 -380.60881 0 795300 -380.60881 -380.60881 -6.0807124e-07 1.5086877e-06 -1.4782326e-06 -1.8546689e-06 -380.60881 0 795400 -380.60881 -380.60881 -4.6594273e-08 1.4356723e-07 5.885735e-08 -3.422074e-07 -380.60881 0 795487 -380.60881 -380.60881 -6.5053003e-10 1.0035463e-09 -9.6505657e-10 -1.9900799e-09 -380.60881 0 Loop time of 1.03245 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.608288587 -380.608807593 -380.608807593 Force two-norm initial, final = 0.745774 3.265e-12 Force max component initial, final = 0.59887 1.73668e-12 Final line search alpha, max atom move = 1 1.73668e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8646 | 0.8646 | 0.8646 | 0.0 | 83.74 Neigh | 0.036604 | 0.036604 | 0.036604 | 0.0 | 3.55 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 3.08 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.10 Other | | 0.09823 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795487 -380.5204 -380.5204 275.56076 545.09219 -241.66682 523.25693 -380.5204 0 795500 -380.52104 -380.52104 0.85833829 2.7442953 2.5820728 -2.7513533 -380.52104 0 795600 -380.52119 -380.52119 5.4290505 7.4321154 2.571847 6.2831891 -380.52119 0 795700 -380.5212 -380.5212 -0.1070659 1.9976167 0.62175058 -2.940565 -380.5212 0 795800 -380.5212 -380.5212 0.22772828 0.14530052 -1.0597855 1.5976698 -380.5212 0 795900 -380.52121 -380.52121 -0.36577327 -0.39050896 -0.094103195 -0.61270765 -380.52121 0 796000 -380.52121 -380.52121 -0.004264289 -0.0023595553 -0.012620994 0.0021876828 -380.52121 0 796100 -380.52121 -380.52121 -0.012339848 -0.0074664464 -0.016421575 -0.013131523 -380.52121 0 796200 -380.52121 -380.52121 -3.0446027e-07 -2.5065281e-06 -3.9215965e-06 5.5147438e-06 -380.52121 0 796300 -380.52121 -380.52121 -2.1298781e-11 -1.4814687e-07 -1.9733434e-07 3.4541732e-07 -380.52121 0 796344 -380.52121 -380.52121 -1.634237e-08 -2.1793723e-08 -6.2421057e-09 -2.099128e-08 -380.52121 0 Loop time of 1.0164 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.520400306 -380.521205505 -380.521205505 Force two-norm initial, final = 0.697106 2.72037e-11 Force max component initial, final = 0.475743 1.90191e-11 Final line search alpha, max atom move = 1 1.90191e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84705 | 0.84705 | 0.84705 | 0.0 | 83.34 Neigh | 0.040668 | 0.040668 | 0.040668 | 0.0 | 4.00 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 3.09 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.10 Other | | 0.09604 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796344 -380.40557 -380.40557 219.73077 281.73489 -216.19266 593.65008 -380.40557 0 796400 -380.4067 -380.4067 27.811051 44.143265 27.288367 12.00152 -380.4067 0 796500 -380.40673 -380.40673 0.30134482 0.017843852 0.94171798 -0.055527362 -380.40673 0 796600 -380.40673 -380.40673 -0.0090171639 0.14219576 -0.067622581 -0.10162467 -380.40673 0 796700 -380.40673 -380.40673 0.030598955 0.16123021 0.16734912 -0.23678246 -380.40673 0 796800 -380.40673 -380.40673 -0.00010830017 -0.001434145 0.0007120967 0.00039714781 -380.40673 0 796900 -380.40673 -380.40673 -2.762862e-05 -7.3555291e-05 3.1541664e-05 -4.0872234e-05 -380.40673 0 797000 -380.40673 -380.40673 -9.3137291e-08 -3.2750988e-08 1.8115485e-07 -4.2781573e-07 -380.40673 0 797053 -380.40673 -380.40673 6.6980439e-10 2.6270084e-08 -1.8795619e-08 -5.4650522e-09 -380.40673 0 Loop time of 0.834077 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.405570881 -380.406732128 -380.406732128 Force two-norm initial, final = 0.612856 2.91009e-11 Force max component initial, final = 0.518223 2.29336e-11 Final line search alpha, max atom move = 1 2.29336e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69238 | 0.69238 | 0.69238 | 0.0 | 83.01 Neigh | 0.034523 | 0.034523 | 0.034523 | 0.0 | 4.14 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 3.13 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.08012 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 797053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797053 -380.26688 -380.26688 128.05977 -41.437916 -205.11223 630.72946 -380.26688 0 797100 -380.26849 -380.26849 0.51342774 0.075049635 7.9115221 -6.4462885 -380.26849 0 797200 -380.26855 -380.26855 1.6819138 3.1120289 -0.084626212 2.0183388 -380.26855 0 797300 -380.26855 -380.26855 0.0080341868 -0.0010495087 0.011220016 0.013932053 -380.26855 0 797400 -380.26855 -380.26855 0.0011228803 0.0013744661 0.0020144635 -2.0288737e-05 -380.26855 0 797500 -380.26855 -380.26855 -5.2761743e-08 -1.2710113e-07 -7.3309944e-09 -2.3853102e-08 -380.26855 0 797600 -380.26855 -380.26855 -1.2609787e-08 -1.0826096e-08 -1.7834176e-08 -9.1690889e-09 -380.26855 0 797615 -380.26855 -380.26855 2.5140848e-09 2.4901589e-09 1.667359e-09 3.3847364e-09 -380.26855 0 Loop time of 0.665059 on 1 procs for 562 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 = -380.26688358 -380.268548732 -380.268548732 Force two-norm initial, final = 0.594111 4.4776e-12 Force max component initial, final = 0.550686 2.95455e-12 Final line search alpha, max atom move = 1 2.95455e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54095 | 0.54095 | 0.54095 | 0.0 | 81.34 Neigh | 0.039546 | 0.039546 | 0.039546 | 0.0 | 5.95 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 3.20 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.06245 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 797615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797615 -380.10974 -380.10974 60.579213 -311.31817 -175.24228 668.29809 -380.10974 0 797700 -380.11231 -380.11231 -9.9287225 -17.600996 -20.468845 8.2836742 -380.11231 0 797800 -380.11233 -380.11233 -0.19565853 -1.3497435 0.70011241 0.062655469 -380.11233 0 797900 -380.11233 -380.11233 -0.20804987 0.48879046 -2.0571166 0.94417649 -380.11233 0 798000 -380.11233 -380.11233 -0.15565622 -0.8477529 -0.65490871 1.0356929 -380.11233 0 798100 -380.11233 -380.11233 -0.0028056613 -0.010429654 -0.001480311 0.003492981 -380.11233 0 798200 -380.11233 -380.11233 4.8263456e-05 0.0023909696 -0.0011025492 -0.00114363 -380.11233 0 798300 -380.11233 -380.11233 -1.6451266e-05 -1.641961e-05 -1.6759032e-05 -1.6175157e-05 -380.11233 0 798400 -380.11233 -380.11233 -4.0760173e-09 -4.2512308e-09 5.8328313e-09 -1.3809652e-08 -380.11233 0 798410 -380.11233 -380.11233 -1.217053e-07 4.4229558e-08 -3.3053269e-07 -7.8812767e-08 -380.11233 0 Loop time of 0.95657 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.109741551 -380.112326823 -380.112326823 Force two-norm initial, final = 0.680448 3.00713e-10 Force max component initial, final = 0.583569 2.88676e-10 Final line search alpha, max atom move = 1 2.88676e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7961 | 0.7961 | 0.7961 | 0.0 | 83.22 Neigh | 0.037104 | 0.037104 | 0.037104 | 0.0 | 3.88 Comm | 0.029851 | 0.029851 | 0.029851 | 0.0 | 3.12 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.09238 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798410 -379.94223 -379.94223 39.894101 -450.29144 -124.50403 694.47777 -379.94223 0 798500 -379.94588 -379.94588 -29.168072 -26.419791 -53.976697 -7.1077287 -379.94588 0 798600 -379.94598 -379.94598 -7.7739179 -3.0104588 1.1611167 -21.472412 -379.94598 0 798700 -379.94598 -379.94598 4.4549327 4.243059 6.5206318 2.6011073 -379.94598 0 798800 -379.94599 -379.94599 -0.49924428 -0.70439603 -0.79047985 -0.0028569574 -379.94599 0 798900 -379.94599 -379.94599 0.21205981 1.087994 0.15831001 -0.61012463 -379.94599 0 799000 -379.94599 -379.94599 -0.069661761 -0.18769157 -0.11608895 0.094795231 -379.94599 0 799100 -379.94599 -379.94599 0.030181646 0.10081534 0.11446132 -0.12473173 -379.94599 0 799200 -379.94599 -379.94599 -2.0443433e-06 -3.3963462e-06 1.4991875e-06 -4.2358712e-06 -379.94599 0 799300 -379.94599 -379.94599 2.5227006e-09 -2.286686e-09 -5.3659221e-09 1.522071e-08 -379.94599 0 799378 -379.94599 -379.94599 5.2098355e-09 -4.3660933e-09 1.0635572e-08 9.3600273e-09 -379.94599 0 Loop time of 1.25699 on 1 procs for 968 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.942225321 -379.945985592 -379.945985592 Force two-norm initial, final = 0.755114 1.40741e-11 Force max component initial, final = 0.606519 9.28977e-12 Final line search alpha, max atom move = 1 9.28977e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95604 | 0.95604 | 0.95604 | 0.0 | 76.06 Neigh | 0.14704 | 0.14704 | 0.14704 | 0.0 | 11.70 Comm | 0.042919 | 0.042919 | 0.042919 | 0.0 | 3.41 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.09 Other | | 0.1096 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 799378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799378 -379.77439 -379.77439 70.571886 -418.30048 -61.260214 691.27635 -379.77439 0 799400 -379.77852 -379.77852 22.346201 15.991819 14.417151 36.629634 -379.77852 0 799500 -379.77901 -379.77901 -8.7285546 -2.226393 -14.796645 -9.1626255 -379.77901 0 799600 -379.77907 -379.77907 -2.4702895 -5.2101132 -1.2145447 -0.9862106 -379.77907 0 799700 -379.77907 -379.77907 3.5734337 2.0143198 3.9977811 4.7082001 -379.77907 0 799800 -379.77907 -379.77907 0.0020239222 -0.008494657 -0.015250846 0.029817269 -379.77907 0 799900 -379.77907 -379.77907 0.0038124592 0.0062282777 0.0032797725 0.0019293274 -379.77907 0 800000 -379.77907 -379.77907 -0.00028420017 -0.00030643162 -0.00019713606 -0.00034903284 -379.77907 0 800056 -379.77907 -379.77907 7.9598667e-06 8.571137e-06 8.1876869e-06 7.1207763e-06 -379.77907 0 Loop time of 0.845387 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.774394254 -379.77907232 -379.77907232 Force two-norm initial, final = 0.738227 1.48645e-08 Force max component initial, final = 0.603848 7.49213e-09 Final line search alpha, max atom move = 1 7.49213e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66011 | 0.66011 | 0.66011 | 0.0 | 78.08 Neigh | 0.0803 | 0.0803 | 0.0803 | 0.0 | 9.50 Comm | 0.028407 | 0.028407 | 0.028407 | 0.0 | 3.36 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.07566 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 141 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800056 -379.76123 -379.76123 25.801732 26.288979 -35.037594 86.153812 -379.76123 0 800100 -379.76129 -379.76129 -2.5793612 2.8611577 -1.3934713 -9.2057702 -379.76129 0 800200 -379.76129 -379.76129 -0.85409795 -0.70768572 -1.0874603 -0.76714782 -379.76129 0 800300 -379.76129 -379.76129 0.0865723 0.33702369 0.083897499 -0.16120429 -379.76129 0 800400 -379.76129 -379.76129 0.050716762 -0.055432299 0.06047029 0.1471123 -379.76129 0 800500 -379.76129 -379.76129 9.6997976e-05 -0.0028577323 0.0039659566 -0.0008172303 -379.76129 0 800600 -379.76129 -379.76129 -0.001104222 -0.00017159696 -0.0011837675 -0.0019573016 -379.76129 0 800700 -379.76129 -379.76129 5.4070734e-06 -1.2668573e-05 -3.1752054e-05 6.0641847e-05 -379.76129 0 800800 -379.76129 -379.76129 2.3504693e-06 2.1867644e-06 2.509038e-06 2.3556055e-06 -379.76129 0 800900 -379.76129 -379.76129 5.1513364e-08 3.822877e-08 2.6776705e-08 8.9534616e-08 -379.76129 0 801000 -379.76129 -379.76129 9.3156627e-09 1.5936821e-08 1.4649618e-08 -2.6394506e-09 -379.76129 0 801006 -379.76129 -379.76129 5.1810941e-09 6.1100145e-09 3.813937e-09 5.6193308e-09 -379.76129 0 Loop time of 1.04391 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.761231673 -379.761289604 -379.761289604 Force two-norm initial, final = 0.0869592 9.10717e-12 Force max component initial, final = 0.0752801 5.33909e-12 Final line search alpha, max atom move = 1 5.33909e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89949 | 0.89949 | 0.89949 | 0.0 | 86.17 Neigh | 0.0082452 | 0.0082452 | 0.0082452 | 0.0 | 0.79 Comm | 0.031285 | 0.031285 | 0.031285 | 0.0 | 3.00 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.10 Other | | 0.1035 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 801006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801006 -379.59658 -379.59658 145.20341 -287.86212 29.572212 693.90015 -379.59658 0 801100 -379.6022 -379.6022 91.909984 106.36947 81.005294 88.355194 -379.6022 0 801200 -379.60231 -379.60231 3.438687 5.5919948 3.7518131 0.97225322 -379.60231 0 801300 -379.60232 -379.60232 2.9801726 3.9466631 2.1506044 2.8432503 -379.60232 0 801400 -379.60232 -379.60232 -0.016371949 -0.0068854832 -0.014425132 -0.027805233 -379.60232 0 801500 -379.60232 -379.60232 -1.9396867e-06 0.00097473035 -0.00066848511 -0.00031206429 -379.60232 0 801568 -379.60232 -379.60232 1.5977597e-05 1.3659755e-05 9.6716719e-06 2.4601363e-05 -379.60232 0 Loop time of 0.730165 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596575838 -379.602316986 -379.602316986 Force two-norm initial, final = 0.693919 2.62826e-08 Force max component initial, final = 0.60635 2.14948e-08 Final line search alpha, max atom move = 1 2.14948e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55351 | 0.55351 | 0.55351 | 0.0 | 75.81 Neigh | 0.087928 | 0.087928 | 0.087928 | 0.0 | 12.04 Comm | 0.024894 | 0.024894 | 0.024894 | 0.0 | 3.41 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.09 Other | | 0.06309 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 801568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801568 -379.45635 -379.45635 154.75008 -186.83268 -3.8437292 654.92665 -379.45635 0 801600 -379.46118 -379.46118 -36.728946 -12.365193 -53.016819 -44.804826 -379.46118 0 801700 -379.46163 -379.46163 10.870341 17.287521 -7.0741934 22.397696 -379.46163 0 801800 -379.46167 -379.46167 0.7778664 -0.43845879 3.03763 -0.26557205 -379.46167 0 801900 -379.46167 -379.46167 1.7635269 0.80922378 4.0066781 0.47467896 -379.46167 0 802000 -379.46167 -379.46167 0.017061056 0.015985953 -0.0053021273 0.040499343 -379.46167 0 802100 -379.46167 -379.46167 -0.0028628876 -0.012464955 0.0049845775 -0.001108285 -379.46167 0 802200 -379.46167 -379.46167 -2.1050513e-05 0.00013142368 0.0021591101 -0.0023536854 -379.46167 0 802300 -379.46167 -379.46167 -2.5534077e-05 -4.6256451e-05 -0.00014478037 0.00011443459 -379.46167 0 802400 -379.46167 -379.46167 8.3791651e-08 -3.7639408e-08 3.2269654e-09 2.857874e-07 -379.46167 0 802428 -379.46167 -379.46167 -1.0315796e-08 -9.1323678e-09 -6.3485101e-09 -1.5466509e-08 -379.46167 0 Loop time of 1.0703 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.456348483 -379.461668262 -379.461668262 Force two-norm initial, final = 0.630249 2.40887e-11 Force max component initial, final = 0.572557 1.35201e-11 Final line search alpha, max atom move = 1 1.35201e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85417 | 0.85417 | 0.85417 | 0.0 | 79.81 Neigh | 0.082813 | 0.082813 | 0.082813 | 0.0 | 7.74 Comm | 0.034937 | 0.034937 | 0.034937 | 0.0 | 3.26 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.09 Other | | 0.09721 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 141 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802428 -379.33953 -379.33953 144.43359 -130.53592 -68.181433 632.01813 -379.33953 0 802500 -379.34392 -379.34392 -4.4782933 -23.871652 3.734393 6.7023792 -379.34392 0 802600 -379.3441 -379.3441 1.8607482 4.8893228 -1.665006 2.3579278 -379.3441 0 802700 -379.3441 -379.3441 -1.6456715 -1.7286212 -1.9970781 -1.2113152 -379.3441 0 802800 -379.3441 -379.3441 -0.013837836 -0.055749529 0.049278052 -0.035042032 -379.3441 0 802900 -379.3441 -379.3441 0.043163642 -0.045293299 0.032781944 0.14200228 -379.3441 0 803000 -379.3441 -379.3441 0.0013659037 -0.0085815861 0.013184851 -0.00050555368 -379.3441 0 803100 -379.3441 -379.3441 -0.014434878 -0.012796561 -0.016860545 -0.013647527 -379.3441 0 803200 -379.3441 -379.3441 7.1706283e-05 -0.0025013234 -0.00090536362 0.0036218058 -379.3441 0 803300 -379.3441 -379.3441 3.8050288e-08 1.4536034e-06 -6.1646168e-07 -7.2299083e-07 -379.3441 0 803400 -379.3441 -379.3441 1.2291754e-09 -7.0384481e-08 2.531523e-08 4.8756777e-08 -379.3441 0 803500 -379.3441 -379.3441 1.5128265e-09 -4.479438e-09 1.7095345e-09 7.308383e-09 -379.3441 0 803505 -379.3441 -379.3441 -2.5928378e-09 -3.4565042e-10 -5.9991114e-09 -1.4337516e-09 -379.3441 0 Loop time of 1.27818 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.339532561 -379.344104416 -379.344104416 Force two-norm initial, final = 0.594709 6.12493e-12 Force max component initial, final = 0.552803 5.24962e-12 Final line search alpha, max atom move = 1 5.24962e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 83.84 Neigh | 0.044721 | 0.044721 | 0.044721 | 0.0 | 3.50 Comm | 0.039052 | 0.039052 | 0.039052 | 0.0 | 3.06 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.10 Other | | 0.1212 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 77 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 : 803505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803505 -379.24847 -379.24847 88.773207 -175.99051 -153.85756 596.1677 -379.24847 0 803600 -379.25181 -379.25181 2.15582 -0.72297111 2.6106004 4.5798307 -379.25181 0 803700 -379.25181 -379.25181 0.77837917 4.7716237 -1.3178086 -1.1186775 -379.25181 0 803800 -379.25181 -379.25181 -0.025573725 0.0034076077 -0.010787079 -0.069341704 -379.25181 0 803900 -379.25181 -379.25181 -1.9487513e-06 0.00015706314 9.5430937e-05 -0.00025834033 -379.25181 0 804000 -379.25181 -379.25181 -6.5900721e-08 -5.3094229e-08 -7.0541185e-08 -7.4066748e-08 -379.25181 0 804094 -379.25181 -379.25181 -1.0362356e-09 -3.7564672e-09 5.2341091e-10 1.2434943e-10 -379.25181 0 Loop time of 0.694712 on 1 procs for 589 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 = -379.248474441 -379.251814158 -379.251814158 Force two-norm initial, final = 0.576685 4.54066e-12 Force max component initial, final = 0.521704 3.28902e-12 Final line search alpha, max atom move = 1 3.28902e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56922 | 0.56922 | 0.56922 | 0.0 | 81.94 Neigh | 0.038469 | 0.038469 | 0.038469 | 0.0 | 5.54 Comm | 0.022011 | 0.022011 | 0.022011 | 0.0 | 3.17 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.06423 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 804094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804094 -379.18128 -379.18128 -36.656074 -399.09936 -200.57557 489.70671 -379.18128 0 804100 -379.18214 -379.18214 -47.718374 -47.098897 -9.8023073 -86.253917 -379.18214 0 804200 -379.18295 -379.18295 16.779913 28.966915 25.059706 -3.6868812 -379.18295 0 804300 -379.18298 -379.18298 -2.1282055 0.43825675 0.036387648 -6.859261 -379.18298 0 804400 -379.18298 -379.18298 1.8369465 2.8713253 -0.63714934 3.2766635 -379.18298 0 804500 -379.18298 -379.18298 0.13114101 0.25807829 0.67467224 -0.53932752 -379.18298 0 804600 -379.18298 -379.18298 -0.065097476 -0.18387321 0.0036919482 -0.015111171 -379.18298 0 804700 -379.18298 -379.18298 -0.14170238 -0.1576335 -0.15086931 -0.11660435 -379.18298 0 804800 -379.18298 -379.18298 -0.015898803 -0.015567382 -0.012485202 -0.019643825 -379.18298 0 804900 -379.18298 -379.18298 8.2753603e-06 -0.00027712853 -0.00024263884 0.00054459345 -379.18298 0 805000 -379.18298 -379.18298 2.4734745e-09 7.3505603e-08 -8.5109209e-08 1.902403e-08 -379.18298 0 805096 -379.18298 -379.18298 7.6248473e-09 9.0076591e-09 1.4250773e-08 -3.838905e-10 -379.18298 0 Loop time of 1.27921 on 1 procs for 1002 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.181281638 -379.182977755 -379.182977755 Force two-norm initial, final = 0.586325 1.85623e-11 Force max component initial, final = 0.428717 1.24791e-11 Final line search alpha, max atom move = 1 1.24791e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 80.82 Neigh | 0.087565 | 0.087565 | 0.087565 | 0.0 | 6.85 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 3.14 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.10 Other | | 0.1161 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 805096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805096 -379.13335 -379.13335 -134.03931 -553.62404 -188.7825 340.28861 -379.13335 0 805100 -379.13348 -379.13348 -31.782692 -35.471208 -135.56722 75.690346 -379.13348 0 805200 -379.13397 -379.13397 5.3594497 -15.255225 -0.78273198 32.116306 -379.13397 0 805300 -379.13398 -379.13398 -3.6595205 -5.2859149 -1.9597741 -3.7328725 -379.13398 0 805400 -379.13399 -379.13399 -0.38510236 -0.4424599 -0.22024083 -0.49260636 -379.13399 0 805500 -379.13399 -379.13399 0.0008358772 0.0010783674 0.00061661626 0.00081264796 -379.13399 0 805600 -379.13399 -379.13399 6.6160956e-06 2.8243518e-05 -1.0028934e-05 1.6337031e-06 -379.13399 0 805665 -379.13399 -379.13399 1.3311098e-07 1.5748507e-07 6.5988481e-08 1.7585938e-07 -379.13399 0 Loop time of 0.689325 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.133350188 -379.133985477 -379.133985477 Force two-norm initial, final = 0.593968 2.8363e-10 Force max component initial, final = 0.484777 1.53942e-10 Final line search alpha, max atom move = 1 1.53942e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56841 | 0.56841 | 0.56841 | 0.0 | 82.46 Neigh | 0.036289 | 0.036289 | 0.036289 | 0.0 | 5.26 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 3.06 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.06278 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805665 -379.10492 -379.10492 -108.91525 -398.66614 -132.45174 204.37213 -379.10492 0 805700 -379.10509 -379.10509 1.5460903 29.574267 0.97457638 -25.910572 -379.10509 0 805800 -379.10513 -379.10513 -0.50457456 7.7517263 -7.2731575 -1.9922925 -379.10513 0 805900 -379.10513 -379.10513 1.0592223 -0.63174405 -1.389922 5.1993329 -379.10513 0 806000 -379.10513 -379.10513 0.07918097 0.068634992 0.076870187 0.092037732 -379.10513 0 806100 -379.10513 -379.10513 0.00018179936 0.00016044386 -0.00010096065 0.00048591486 -379.10513 0 806200 -379.10513 -379.10513 7.316438e-06 1.5681264e-05 -1.5881047e-06 7.856155e-06 -379.10513 0 806300 -379.10513 -379.10513 -1.2110659e-08 -4.7055418e-08 6.8064639e-08 -5.7341198e-08 -379.10513 0 806312 -379.10513 -379.10513 -4.0266375e-09 -2.4799678e-09 -6.3136571e-09 -3.2862875e-09 -379.10513 0 Loop time of 0.78385 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.104918014 -379.105134996 -379.105134996 Force two-norm initial, final = 0.409638 8.3643e-12 Force max component initial, final = 0.349103 5.5287e-12 Final line search alpha, max atom move = 1 5.5287e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64085 | 0.64085 | 0.64085 | 0.0 | 81.76 Neigh | 0.047494 | 0.047494 | 0.047494 | 0.0 | 6.06 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 3.07 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.07054 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 82 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 : 806312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806312 -379.09837 -379.09837 -25.918104 -83.408018 -47.066053 52.71976 -379.09837 0 806400 -379.09841 -379.09841 -0.24249725 0.88675671 -0.32191465 -1.2923338 -379.09841 0 806500 -379.09841 -379.09841 0.63706709 -1.9403269 0.51293184 3.3385963 -379.09841 0 806600 -379.09841 -379.09841 0.16827504 0.17630222 0.16169012 0.16683278 -379.09841 0 806700 -379.09841 -379.09841 0.00021943418 -0.0030505344 -0.0048512116 0.0085600486 -379.09841 0 806800 -379.09841 -379.09841 -9.9703429e-06 -9.590519e-06 -1.0481331e-05 -9.8391789e-06 -379.09841 0 806900 -379.09841 -379.09841 -3.0564039e-09 6.4543521e-09 -1.3352276e-08 -2.2712874e-09 -379.09841 0 806964 -379.09841 -379.09841 3.0813777e-09 7.4549338e-09 4.072566e-09 -2.2833667e-09 -379.09841 0 Loop time of 0.769069 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.098370235 -379.098414281 -379.098414281 Force two-norm initial, final = 0.0962885 7.83984e-12 Force max component initial, final = 0.0730379 6.52832e-12 Final line search alpha, max atom move = 1 6.52832e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64418 | 0.64418 | 0.64418 | 0.0 | 83.76 Neigh | 0.029982 | 0.029982 | 0.029982 | 0.0 | 3.90 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 3.02 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.07082 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 806964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806964 -379.11443 -379.11443 59.572179 259.5491 45.412073 -126.24464 -379.11443 0 807000 -379.11452 -379.11452 -0.7362804 -8.1378672 12.444183 -6.5151573 -379.11452 0 807100 -379.11453 -379.11453 -9.3736383 -12.722293 -6.7047358 -8.6938865 -379.11453 0 807200 -379.11454 -379.11454 -5.4677207 -5.2078848 -7.1918933 -4.003384 -379.11454 0 807300 -379.11454 -379.11454 -1.2038754 -1.3653881 -1.027127 -1.219111 -379.11454 0 807400 -379.11454 -379.11454 -0.003769406 0.0021263341 0.0022411642 -0.015675716 -379.11454 0 807500 -379.11454 -379.11454 -9.0202491e-05 -4.6294609e-05 -0.00014511754 -7.9195327e-05 -379.11454 0 807600 -379.11454 -379.11454 1.0119511e-07 -4.8192016e-06 2.7079996e-06 2.4147873e-06 -379.11454 0 807700 -379.11454 -379.11454 4.4992001e-08 -1.5932259e-07 1.0559652e-08 2.8373894e-07 -379.11454 0 807800 -379.11454 -379.11454 -1.1100166e-08 -1.4314327e-08 -7.5808168e-09 -1.1405354e-08 -379.11454 0 807854 -379.11454 -379.11454 8.5434449e-09 -1.4512258e-09 2.089546e-08 6.1861007e-09 -379.11454 0 Loop time of 1.09466 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.114427815 -379.11454107 -379.11454107 Force two-norm initial, final = 0.256342 1.93776e-11 Force max component initial, final = 0.227279 1.82979e-11 Final line search alpha, max atom move = 1 1.82979e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91959 | 0.91959 | 0.91959 | 0.0 | 84.01 Neigh | 0.039801 | 0.039801 | 0.039801 | 0.0 | 3.64 Comm | 0.032852 | 0.032852 | 0.032852 | 0.0 | 3.00 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.10 Other | | 0.1012 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 72 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 : 807854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807854 -379.15208 -379.15208 100.34172 507.70934 121.29039 -327.97456 -379.15208 0 807900 -379.15252 -379.15252 -33.366751 -13.430457 -20.948481 -65.721316 -379.15252 0 808000 -379.15259 -379.15259 -4.5712671 -2.6726241 -3.843244 -7.1979332 -379.15259 0 808100 -379.1526 -379.1526 3.7477327 3.6327496 2.8671417 4.7433069 -379.1526 0 808200 -379.1526 -379.1526 -0.15690848 -0.20497533 0.36703698 -0.63278709 -379.1526 0 808300 -379.1526 -379.1526 -0.14869494 -0.15235929 -0.42544136 0.13171582 -379.1526 0 808385 -379.1526 -379.1526 0.017588836 0.024899519 -0.00013932057 0.02800631 -379.1526 0 Loop time of 0.670453 on 1 procs for 531 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 = -379.152078231 -379.152599967 -379.152599967 Force two-norm initial, final = 0.540961 3.66365e-05 Force max component initial, final = 0.444587 2.45311e-05 Final line search alpha, max atom move = 1 2.45311e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55103 | 0.55103 | 0.55103 | 0.0 | 82.19 Neigh | 0.037962 | 0.037962 | 0.037962 | 0.0 | 5.66 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 3.05 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.09 Other | | 0.06029 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 63 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 : 808385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808385 -379.21035 -379.21035 40.033299 517.02283 163.23869 -560.16162 -379.21035 0 808400 -379.21135 -379.21135 -119.88152 -102.26641 -149.62817 -107.74999 -379.21135 0 808500 -379.21194 -379.21194 2.9263131 6.5199624 5.4000931 -3.1411161 -379.21194 0 808600 -379.21197 -379.21197 -2.0447872 -1.201528 -2.3964032 -2.5364305 -379.21197 0 808700 -379.21197 -379.21197 -1.5793031 -1.4355521 -1.8998469 -1.4025104 -379.21197 0 808800 -379.21197 -379.21197 -1.2888464 -1.1383632 -1.1318062 -1.5963697 -379.21197 0 808900 -379.21197 -379.21197 0.046693352 0.023351913 0.063029083 0.05369906 -379.21197 0 809000 -379.21197 -379.21197 -0.0027254144 -0.0048481022 -0.0013909916 -0.0019371495 -379.21197 0 809100 -379.21197 -379.21197 9.4782592e-05 6.470631e-05 0.00018241018 3.7231285e-05 -379.21197 0 809200 -379.21197 -379.21197 4.8670364e-10 -9.6158353e-09 1.3879612e-09 9.687985e-09 -379.21197 0 809279 -379.21197 -379.21197 4.8725368e-10 -2.5635705e-11 3.8006962e-10 1.1073271e-09 -379.21197 0 Loop time of 1.1174 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.210351132 -379.211971056 -379.211971056 Force two-norm initial, final = 0.686091 1.4998e-12 Force max component initial, final = 0.490501 9.69942e-13 Final line search alpha, max atom move = 1 9.69942e-13 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91376 | 0.91376 | 0.91376 | 0.0 | 81.78 Neigh | 0.06963 | 0.06963 | 0.06963 | 0.0 | 6.23 Comm | 0.034198 | 0.034198 | 0.034198 | 0.0 | 3.06 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.09 Other | | 0.09857 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 809279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809279 -379.29269 -379.29269 -142.43641 234.36057 163.89056 -825.56035 -379.29269 0 809300 -379.29566 -379.29566 -209.86451 -252.33435 -296.20878 -81.050419 -379.29566 0 809400 -379.29668 -379.29668 14.707219 9.6409687 21.507395 12.973294 -379.29668 0 809500 -379.2967 -379.2967 6.1066325 14.327991 9.457632 -5.4657258 -379.2967 0 809600 -379.2967 -379.2967 -2.0689951 -3.5620647 -2.5058904 -0.13903022 -379.2967 0 809700 -379.2967 -379.2967 -0.71713291 -1.2111683 -0.57306533 -0.36716515 -379.2967 0 809800 -379.2967 -379.2967 -0.047460157 0.05734655 0.31091081 -0.51063783 -379.2967 0 809900 -379.2967 -379.2967 -0.070679235 0.089946957 0.12790127 -0.42988594 -379.2967 0 810000 -379.2967 -379.2967 -0.010552114 0.016499492 -0.055812968 0.0076571348 -379.2967 0 810100 -379.2967 -379.2967 -2.9337016e-05 -0.00062959806 0.00045204584 8.9541175e-05 -379.2967 0 810200 -379.2967 -379.2967 -6.643313e-07 8.4429735e-07 -1.6695434e-06 -1.1677479e-06 -379.2967 0 810300 -379.2967 -379.2967 -4.6020116e-08 -8.0269624e-08 1.5809474e-08 -7.3600197e-08 -379.2967 0 810326 -379.2967 -379.2967 -4.4182996e-09 3.8657617e-09 -1.8889253e-10 -1.6931768e-08 -379.2967 0 Loop time of 1.32571 on 1 procs for 1047 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.292693789 -379.296700764 -379.296700764 Force two-norm initial, final = 0.775078 1.82394e-11 Force max component initial, final = 0.722761 1.48271e-11 Final line search alpha, max atom move = 1 1.48271e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 83.03 Neigh | 0.063879 | 0.063879 | 0.063879 | 0.0 | 4.82 Comm | 0.039576 | 0.039576 | 0.039576 | 0.0 | 2.99 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.09 Other | | 0.1201 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 810326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810326 -379.40649 -379.40649 -280.05959 34.227394 116.5358 -990.94197 -379.40649 0 810400 -379.41237 -379.41237 -15.738493 -8.476105 -51.398853 12.659478 -379.41237 0 810500 -379.4125 -379.4125 -6.2408675 -13.486789 7.7787259 -13.014539 -379.4125 0 810600 -379.4125 -379.4125 0.43025825 -0.61293403 -2.1460307 4.0497394 -379.4125 0 810700 -379.4125 -379.4125 -0.28909487 0.1694684 0.12533897 -1.162092 -379.4125 0 810800 -379.41251 -379.41251 -0.0064928331 -0.01784485 -0.0078426814 0.0062090319 -379.41251 0 810860 -379.41251 -379.41251 -0.0014795874 -0.0044012994 0.0047677432 -0.004805206 -379.41251 0 Loop time of 0.703422 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.406491324 -379.412505251 -379.412505251 Force two-norm initial, final = 0.891642 7.20349e-06 Force max component initial, final = 0.867163 4.20565e-06 Final line search alpha, max atom move = 1 4.20565e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5529 | 0.5529 | 0.5529 | 0.0 | 78.60 Neigh | 0.066298 | 0.066298 | 0.066298 | 0.0 | 9.43 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 3.20 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.06094 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 810860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810860 -379.55202 -379.55202 -305.03931 41.999553 48.744667 -1005.8621 -379.55202 0 810900 -379.55779 -379.55779 71.005487 94.871431 29.369391 88.775639 -379.55779 0 811000 -379.55826 -379.55826 -1.2414321 -7.2566737 -6.8211522 10.35353 -379.55826 0 811100 -379.55826 -379.55826 -4.9248908 -6.3148604 -4.2719493 -4.1878627 -379.55826 0 811200 -379.55827 -379.55827 0.45703126 1.2216034 0.62699755 -0.47750717 -379.55827 0 811300 -379.55827 -379.55827 0.22636762 -0.11591089 0.34215572 0.45285803 -379.55827 0 811400 -379.55827 -379.55827 0.0056473425 0.0068677305 0.0096895179 0.00038477911 -379.55827 0 811500 -379.55827 -379.55827 0.00056758523 0.0024611431 -0.0026178962 0.0018595088 -379.55827 0 811600 -379.55827 -379.55827 -5.0306558e-06 -4.8247121e-06 -5.2885914e-06 -4.9786638e-06 -379.55827 0 811668 -379.55827 -379.55827 2.2851575e-09 3.0956157e-08 4.7279278e-09 -2.8828612e-08 -379.55827 0 Loop time of 1.08424 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.552015783 -379.558268135 -379.558268135 Force two-norm initial, final = 0.906918 6.76993e-11 Force max component initial, final = 0.879733 2.7059e-11 Final line search alpha, max atom move = 1 2.7059e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85859 | 0.85859 | 0.85859 | 0.0 | 79.19 Neigh | 0.096858 | 0.096858 | 0.096858 | 0.0 | 8.93 Comm | 0.034043 | 0.034043 | 0.034043 | 0.0 | 3.14 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.09 Other | | 0.0936 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 157 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811668 -379.7209 -379.7209 -261.38006 156.97677 -1.1997621 -939.91718 -379.7209 0 811700 -379.72611 -379.72611 -31.120321 3.5376258 -37.187893 -59.710697 -379.72611 0 811800 -379.72658 -379.72658 11.28601 24.426514 -2.2415381 11.673054 -379.72658 0 811900 -379.72659 -379.72659 0.52341082 -2.3474919 0.57591083 3.3418136 -379.72659 0 812000 -379.72659 -379.72659 -1.8753849 -3.6711684 -3.1538874 1.1989011 -379.72659 0 812100 -379.72659 -379.72659 0.2003292 0.23076804 0.11350491 0.25671465 -379.72659 0 812200 -379.72659 -379.72659 0.0038552227 0.016611832 -0.0028778933 -0.0021682706 -379.72659 0 812300 -379.72659 -379.72659 0.00060537244 0.0012771364 0.00041351293 0.000125468 -379.72659 0 812400 -379.72659 -379.72659 -2.7268282e-06 -3.5915076e-06 -2.8561301e-06 -1.7328468e-06 -379.72659 0 812476 -379.72659 -379.72659 -1.4456133e-07 -1.0903625e-07 -9.9977973e-08 -2.2466977e-07 -379.72659 0 Loop time of 0.988692 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.720897304 -379.726591672 -379.726591672 Force two-norm initial, final = 0.864459 2.35928e-10 Force max component initial, final = 0.821667 1.9643e-10 Final line search alpha, max atom move = 1 1.9643e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81738 | 0.81738 | 0.81738 | 0.0 | 82.67 Neigh | 0.053561 | 0.053561 | 0.053561 | 0.0 | 5.42 Comm | 0.029593 | 0.029593 | 0.029593 | 0.0 | 2.99 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Other | | 0.08711 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812476 -379.90214 -379.90214 -201.07867 301.68644 -29.095574 -875.82687 -379.90214 0 812500 -379.90664 -379.90664 -180.22819 -73.060297 -263.83065 -203.79364 -379.90664 0 812600 -379.90722 -379.90722 -1.8439693 -0.029605018 -2.7936849 -2.7086179 -379.90722 0 812700 -379.90723 -379.90723 0.24220731 -0.72603292 0.46924296 0.98341187 -379.90723 0 812800 -379.90723 -379.90723 -0.002878847 0.0056530007 -0.029864964 0.015575422 -379.90723 0 812900 -379.90723 -379.90723 -4.9666171e-06 6.0007138e-06 6.6523385e-06 -2.7552903e-05 -379.90723 0 812997 -379.90723 -379.90723 -2.4024978e-08 -7.8340836e-09 2.4292749e-08 -8.85336e-08 -379.90723 0 Loop time of 0.664724 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.902135087 -379.907229921 -379.907229921 Force two-norm initial, final = 0.843459 8.07085e-11 Force max component initial, final = 0.765375 7.73826e-11 Final line search alpha, max atom move = 1 7.73826e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54312 | 0.54312 | 0.54312 | 0.0 | 81.71 Neigh | 0.042146 | 0.042146 | 0.042146 | 0.0 | 6.34 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 3.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05848 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812997 -380.08447 -380.08447 -152.41553 414.74596 0.89257636 -872.88514 -380.08447 0 813000 -380.08508 -380.08508 31.003542 -733.10776 437.90319 388.21519 -380.08508 0 813100 -380.08907 -380.08907 4.7524 2.4911447 5.216818 6.5492372 -380.08907 0 813200 -380.08907 -380.08907 -5.8074999 -7.2514346 -3.4700396 -6.7010255 -380.08907 0 813300 -380.08907 -380.08907 -0.27760945 -0.13189357 -0.23536861 -0.46556616 -380.08907 0 813400 -380.08907 -380.08907 -0.0011020625 -0.00079816529 -0.0011677845 -0.0013402378 -380.08907 0 813492 -380.08907 -380.08907 -2.1152233e-07 -8.3871129e-07 8.4346854e-07 -6.3932425e-07 -380.08907 0 Loop time of 0.636698 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.084472512 -380.089073701 -380.089073701 Force two-norm initial, final = 0.874457 1.72765e-09 Force max component initial, final = 0.762624 7.36894e-10 Final line search alpha, max atom move = 1 7.36894e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52683 | 0.52683 | 0.52683 | 0.0 | 82.74 Neigh | 0.032793 | 0.032793 | 0.032793 | 0.0 | 5.15 Comm | 0.019046 | 0.019046 | 0.019046 | 0.0 | 2.99 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.09 Other | | 0.05732 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 813492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813492 -380.25765 -380.25765 -155.59225 413.51529 66.840406 -947.13244 -380.25765 0 813500 -380.26069 -380.26069 158.66104 89.319854 248.88471 137.77854 -380.26069 0 813600 -380.26182 -380.26182 29.428843 66.441559 45.4414 -23.596429 -380.26182 0 813700 -380.26184 -380.26184 -2.4241138 -2.421203 -2.448618 -2.4025204 -380.26184 0 813800 -380.26184 -380.26184 -0.10957913 -0.12390876 -0.13883474 -0.065993894 -380.26184 0 813900 -380.26184 -380.26184 0.00016138094 0.0001873604 6.5611303e-05 0.00023117113 -380.26184 0 813923 -380.26184 -380.26184 -7.0431174e-05 4.1556647e-05 -0.00020491744 -4.7932734e-05 -380.26184 0 Loop time of 0.577297 on 1 procs for 431 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 = -380.257650611 -380.261841826 -380.261841826 Force two-norm initial, final = 0.928914 2.26637e-07 Force max component initial, final = 0.827363 1.78989e-07 Final line search alpha, max atom move = 1 1.78989e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45298 | 0.45298 | 0.45298 | 0.0 | 78.47 Neigh | 0.056252 | 0.056252 | 0.056252 | 0.0 | 9.74 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 3.18 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04906 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 813923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813923 -380.41328 -380.41328 -215.43342 216.326 104.42819 -967.05444 -380.41328 0 814000 -380.41655 -380.41655 13.912626 6.5510045 14.768856 20.418018 -380.41655 0 814100 -380.41658 -380.41658 0.054528369 0.53808767 -0.40393725 0.029434691 -380.41658 0 814200 -380.41658 -380.41658 -1.4431403 -1.2039356 -2.0850624 -1.040423 -380.41658 0 814300 -380.41658 -380.41658 -0.22381586 -0.34998647 -0.22302412 -0.09843698 -380.41658 0 814400 -380.41658 -380.41658 0.038100696 0.45303799 -0.11027823 -0.22845767 -380.41658 0 814500 -380.41658 -380.41658 -0.0021858294 0.0090251226 -0.031865655 0.016283044 -380.41658 0 814600 -380.41658 -380.41658 0.071968368 0.044933495 0.10014905 0.07082256 -380.41658 0 814700 -380.41658 -380.41658 -3.0776175e-07 -5.9553542e-07 9.2984445e-06 -9.6261943e-06 -380.41658 0 814780 -380.41658 -380.41658 6.3996997e-06 8.6793086e-07 2.415915e-06 1.5915253e-05 -380.41658 0 Loop time of 1.06518 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413275069 -380.416577604 -380.416577604 Force two-norm initial, final = 0.889382 1.41404e-08 Force max component initial, final = 0.844658 1.39056e-08 Final line search alpha, max atom move = 1 1.39056e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89649 | 0.89649 | 0.89649 | 0.0 | 84.16 Neigh | 0.040093 | 0.040093 | 0.040093 | 0.0 | 3.76 Comm | 0.031363 | 0.031363 | 0.031363 | 0.0 | 2.94 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.10 Other | | 0.09602 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 814780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814780 -380.54424 -380.54424 -298.28054 -132.44379 99.068029 -861.46586 -380.54424 0 814800 -380.54607 -380.54607 -13.479288 104.74816 -110.8115 -34.374523 -380.54607 0 814900 -380.54637 -380.54637 2.4424151 18.037872 -0.76379564 -9.946831 -380.54637 0 815000 -380.54638 -380.54638 6.7957718 6.7801625 14.740467 -1.1333139 -380.54638 0 815100 -380.54638 -380.54638 0.13997084 0.56387577 0.45437779 -0.59834106 -380.54638 0 815200 -380.54638 -380.54638 -0.051467989 -0.015710315 -0.035396168 -0.10329748 -380.54638 0 815300 -380.54638 -380.54638 0.00051191923 0.00068341877 0.000471514 0.00038082491 -380.54638 0 815400 -380.54638 -380.54638 -1.669706e-06 -1.0801986e-06 -3.6621377e-06 -2.6678165e-07 -380.54638 0 815500 -380.54638 -380.54638 1.5501882e-08 8.1910733e-08 -7.7255949e-08 4.1850861e-08 -380.54638 0 815519 -380.54638 -380.54638 6.0511059e-09 9.386773e-09 6.4053227e-09 2.3612219e-09 -380.54638 0 Loop time of 0.94314 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544242958 -380.546378248 -380.546378248 Force two-norm initial, final = 0.779629 1.1906e-11 Force max component initial, final = 0.752326 8.19565e-12 Final line search alpha, max atom move = 1 8.19565e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78427 | 0.78427 | 0.78427 | 0.0 | 83.15 Neigh | 0.044974 | 0.044974 | 0.044974 | 0.0 | 4.77 Comm | 0.028104 | 0.028104 | 0.028104 | 0.0 | 2.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.09 Other | | 0.08474 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815519 -380.64611 -380.64611 -346.61999 -453.22764 105.52478 -692.1571 -380.64611 0 815600 -380.64735 -380.64735 -5.9112173 -8.8667844 -9.1524132 0.28554578 -380.64735 0 815700 -380.64736 -380.64736 -1.3689933 0.050434061 -7.2488948 3.0914809 -380.64736 0 815800 -380.64736 -380.64736 -0.27694667 0.13721517 -0.073426459 -0.89462871 -380.64736 0 815900 -380.64736 -380.64736 0.20740699 0.13730848 -0.03327264 0.51818512 -380.64736 0 816000 -380.64736 -380.64736 0.0019346625 0.0050725328 0.005418386 -0.0046869314 -380.64736 0 816100 -380.64736 -380.64736 5.0733221e-07 -1.0432677e-05 -1.4730454e-05 2.6685127e-05 -380.64736 0 816155 -380.64736 -380.64736 -2.0070822e-07 -9.9111729e-09 4.3512456e-08 -6.3572595e-07 -380.64736 0 Loop time of 0.832856 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.646106995 -380.647359385 -380.647359385 Force two-norm initial, final = 0.735755 8.49649e-10 Force max component initial, final = 0.604353 5.55102e-10 Final line search alpha, max atom move = 1 5.55102e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67166 | 0.67166 | 0.67166 | 0.0 | 80.65 Neigh | 0.062089 | 0.062089 | 0.062089 | 0.0 | 7.45 Comm | 0.025672 | 0.025672 | 0.025672 | 0.0 | 3.08 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.09 Other | | 0.07258 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 105 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 : 816155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816155 -380.71767 -380.71767 -326.33108 -634.56803 160.7795 -505.2047 -380.71767 0 816200 -380.71832 -380.71832 -29.494298 -34.190895 -33.141285 -21.150715 -380.71832 0 816300 -380.71837 -380.71837 1.9153277 1.3536569 2.9329134 1.4594128 -380.71837 0 816400 -380.71837 -380.71837 -2.1584093 -1.4539569 -3.1988073 -1.8224638 -380.71837 0 816500 -380.71837 -380.71837 -0.072025409 -0.014900792 -0.10791684 -0.0932586 -380.71837 0 816600 -380.71837 -380.71837 -0.0014360987 -0.006428871 -0.0016899887 0.0038105637 -380.71837 0 816700 -380.71837 -380.71837 -9.2893828e-06 -6.6912312e-06 -1.260592e-05 -8.5709974e-06 -380.71837 0 816800 -380.71837 -380.71837 6.7288858e-09 1.9071803e-08 -2.3345521e-08 2.4460376e-08 -380.71837 0 816861 -380.71837 -380.71837 2.9250285e-09 5.4870351e-09 3.3331318e-09 -4.5081231e-11 -380.71837 0 Loop time of 0.906876 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.717665204 -380.718369365 -380.718369365 Force two-norm initial, final = 0.725123 6.59691e-12 Force max component initial, final = 0.553943 4.79039e-12 Final line search alpha, max atom move = 1 4.79039e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75153 | 0.75153 | 0.75153 | 0.0 | 82.87 Neigh | 0.046471 | 0.046471 | 0.046471 | 0.0 | 5.12 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 2.98 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.08076 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 816861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816861 -380.76019 -380.76019 -254.24399 -690.10093 245.77538 -318.40643 -380.76019 0 816900 -380.76057 -380.76057 -23.150941 -27.364068 -18.603699 -23.485058 -380.76057 0 817000 -380.76058 -380.76058 -0.84287078 -3.1182044 -1.521842 2.1114341 -380.76058 0 817100 -380.76059 -380.76059 -0.13391798 -1.6880677 1.0946068 0.19170694 -380.76059 0 817200 -380.76059 -380.76059 -0.243808 -1.1079974 1.9014786 -1.5249052 -380.76059 0 817300 -380.76059 -380.76059 -0.015158078 -0.0463678 0.028796869 -0.027903304 -380.76059 0 817400 -380.76059 -380.76059 9.4505627e-05 -0.00078323324 3.9002024e-05 0.0010277481 -380.76059 0 817474 -380.76059 -380.76059 -4.0256679e-05 -4.1058371e-05 -4.152022e-05 -3.8191445e-05 -380.76059 0 Loop time of 0.76915 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.760192367 -380.760587198 -380.760587198 Force two-norm initial, final = 0.698339 7.00237e-08 Force max component initial, final = 0.602286 3.62186e-08 Final line search alpha, max atom move = 1 3.62186e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64731 | 0.64731 | 0.64731 | 0.0 | 84.16 Neigh | 0.02844 | 0.02844 | 0.02844 | 0.0 | 3.70 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 2.96 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06979 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817474 -380.77583 -380.77583 -115.32499 -575.64481 349.31821 -119.64837 -380.77583 0 817500 -380.77602 -380.77602 6.6333321 15.798519 11.994138 -7.8926612 -380.77602 0 817600 -380.77603 -380.77603 1.5069218 -1.6438996 -4.0322823 10.196947 -380.77603 0 817700 -380.77603 -380.77603 -0.072084047 0.10049388 -0.056274427 -0.2604716 -380.77603 0 817800 -380.77603 -380.77603 0.13075193 0.16844265 0.22192881 0.0018843471 -380.77603 0 817900 -380.77603 -380.77603 -2.5862446e-07 2.7970448e-07 -1.0973514e-06 4.1773542e-08 -380.77603 0 818000 -380.77603 -380.77603 -8.2272428e-09 6.5303897e-09 7.374145e-09 -3.8586263e-08 -380.77603 0 818020 -380.77603 -380.77603 -2.9003542e-09 -3.327494e-09 -3.7963362e-09 -1.5772324e-09 -380.77603 0 Loop time of 0.674761 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.775828844 -380.776031197 -380.776031197 Force two-norm initial, final = 0.597052 8.0949e-12 Force max component initial, final = 0.502305 3.31128e-12 Final line search alpha, max atom move = 1 3.31128e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57029 | 0.57029 | 0.57029 | 0.0 | 84.52 Neigh | 0.021975 | 0.021975 | 0.021975 | 0.0 | 3.26 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 2.94 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.06193 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 37 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 : 818020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818020 -380.7661 -380.7661 65.255145 -332.36658 453.70224 74.429775 -380.7661 0 818100 -380.76624 -380.76624 -8.134266 -5.1299223 -14.561975 -4.7109011 -380.76624 0 818200 -380.76624 -380.76624 -0.5648279 -0.06853365 -0.7651673 -0.86078276 -380.76624 0 818300 -380.76624 -380.76624 -0.060591233 -0.80728961 0.2645498 0.36096611 -380.76624 0 818400 -380.76624 -380.76624 -0.46164577 -0.91227382 -0.06123594 -0.41142755 -380.76624 0 818500 -380.76624 -380.76624 1.9826883e-05 -0.00077777269 0.00094150699 -0.00010425365 -380.76624 0 818600 -380.76624 -380.76624 -1.3632852e-05 -1.5503555e-05 -1.0945014e-05 -1.4449987e-05 -380.76624 0 818700 -380.76624 -380.76624 9.4299726e-08 -1.1137836e-07 8.4039248e-08 3.1023829e-07 -380.76624 0 818728 -380.76624 -380.76624 1.2945417e-09 3.6395367e-10 1.7306503e-09 1.7890212e-09 -380.76624 0 Loop time of 0.855612 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.766103441 -380.766240364 -380.766240364 Force two-norm initial, final = 0.495205 4.25047e-12 Force max component initial, final = 0.395866 1.561e-12 Final line search alpha, max atom move = 1 1.561e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74367 | 0.74367 | 0.74367 | 0.0 | 86.92 Neigh | 0.005955 | 0.005955 | 0.005955 | 0.0 | 0.70 Comm | 0.024182 | 0.024182 | 0.024182 | 0.0 | 2.83 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.10 Other | | 0.08074 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818728 -380.7329 -380.7329 237.76499 -68.062432 532.55651 248.80089 -380.7329 0 818800 -380.73311 -380.73311 -2.2703235 -3.5328395 -3.0113841 -0.26674694 -380.73311 0 818900 -380.73312 -380.73312 0.59819607 0.80659792 0.32171884 0.66627144 -380.73312 0 819000 -380.73312 -380.73312 -0.13243962 -0.1077806 -0.10510706 -0.1844312 -380.73312 0 819100 -380.73312 -380.73312 -3.1030043e-05 -0.0016155249 0.0016813532 -0.00015891838 -380.73312 0 819200 -380.73312 -380.73312 -2.9835061e-07 2.1220587e-07 2.2127117e-07 -1.3285289e-06 -380.73312 0 819300 -380.73312 -380.73312 -2.096441e-09 9.5377548e-09 1.051487e-09 -1.6878565e-08 -380.73312 0 819302 -380.73312 -380.73312 -5.9940413e-09 -8.9960437e-09 -6.5008571e-09 -2.485223e-09 -380.73312 0 Loop time of 0.702107 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.732896593 -380.733115681 -380.733115681 Force two-norm initial, final = 0.517411 1.19661e-11 Force max component initial, final = 0.46469 7.85233e-12 Final line search alpha, max atom move = 1 7.85233e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59158 | 0.59158 | 0.59158 | 0.0 | 84.26 Neigh | 0.024828 | 0.024828 | 0.024828 | 0.0 | 3.54 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.10 Other | | 0.06402 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 42 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 : 819302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819302 -380.68059 -380.68059 365.99557 121.6164 560.12147 416.24884 -380.68059 0 819400 -380.68111 -380.68111 -4.2842456 -5.052762 -6.1987372 -1.6012375 -380.68111 0 819500 -380.68111 -380.68111 -0.84931122 2.1225277 -2.1191649 -2.5512964 -380.68111 0 819600 -380.68111 -380.68111 -0.18385913 0.13104696 0.092094607 -0.77471895 -380.68111 0 819700 -380.68111 -380.68111 0.11669417 0.28283462 0.009917857 0.057330037 -380.68111 0 819800 -380.68111 -380.68111 0.00039166091 0.00034874209 0.00036921782 0.00045702283 -380.68111 0 819887 -380.68111 -380.68111 1.618418e-06 3.4471987e-06 -1.1688129e-07 1.5249366e-06 -380.68111 0 Loop time of 0.7266 on 1 procs for 585 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 = -380.680585086 -380.681107127 -380.681107127 Force two-norm initial, final = 0.621571 6.29555e-09 Force max component initial, final = 0.488822 3.00944e-09 Final line search alpha, max atom move = 1 3.00944e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61836 | 0.61836 | 0.61836 | 0.0 | 85.10 Neigh | 0.020266 | 0.020266 | 0.020266 | 0.0 | 2.79 Comm | 0.020922 | 0.020922 | 0.020922 | 0.0 | 2.88 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.10 Other | | 0.06622 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819887 -380.61759 -380.61759 403.568 129.20307 520.07935 561.42158 -380.61759 0 819900 -380.61845 -380.61845 9.8575666 4.3068859 40.057933 -14.792119 -380.61845 0 820000 -380.61869 -380.61869 -1.960238 -1.8300492 -5.5435607 1.4928959 -380.61869 0 820100 -380.6187 -380.6187 -0.50697491 -2.3583289 -0.20006222 1.0374664 -380.6187 0 820200 -380.6187 -380.6187 1.4827976 1.3315574 2.3430233 0.77381221 -380.6187 0 820300 -380.6187 -380.6187 0.01769005 0.029782292 0.030791414 -0.0075035578 -380.6187 0 820400 -380.6187 -380.6187 0.0093314737 0.0036844736 0.012208361 0.012101587 -380.6187 0 820500 -380.6187 -380.6187 0.00061662145 0.00033368182 0.00093616445 0.00058001807 -380.6187 0 820600 -380.6187 -380.6187 6.9980174e-06 6.7130148e-05 -5.1626718e-05 5.4906226e-06 -380.6187 0 820700 -380.6187 -380.6187 -5.9123893e-08 -3.3222765e-08 -7.6608817e-08 -6.7540098e-08 -380.6187 0 820769 -380.6187 -380.6187 -6.8725279e-09 -8.8675339e-09 -5.674939e-09 -6.0751108e-09 -380.6187 0 Loop time of 1.08675 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.617586347 -380.618696577 -380.618696577 Force two-norm initial, final = 0.6851 1.1229e-11 Force max component initial, final = 0.490083 7.74363e-12 Final line search alpha, max atom move = 1 7.74363e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92179 | 0.92179 | 0.92179 | 0.0 | 84.82 Neigh | 0.032626 | 0.032626 | 0.032626 | 0.0 | 3.00 Comm | 0.03183 | 0.03183 | 0.03183 | 0.0 | 2.93 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.09 Other | | 0.09929 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 820769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820769 -380.55258 -380.55258 251.10722 -211.57091 411.51618 553.37638 -380.55258 0 820800 -380.55369 -380.55369 32.295903 -10.169136 35.028554 72.028291 -380.55369 0 820900 -380.5538 -380.5538 -2.5092145 8.638315 -2.6045612 -13.561397 -380.5538 0 821000 -380.5538 -380.5538 1.0297343 2.5767282 -1.7632511 2.2757258 -380.5538 0 821100 -380.5538 -380.5538 0.34508683 -0.53938885 2.4455426 -0.87089329 -380.5538 0 821200 -380.5538 -380.5538 -0.030696118 -0.015123278 0.0037879599 -0.080753037 -380.5538 0 821300 -380.5538 -380.5538 0.0022359935 0.00080652629 -0.0036133824 0.0095148367 -380.5538 0 821400 -380.5538 -380.5538 -0.0058021769 0.0018450204 -0.0050245573 -0.014226994 -380.5538 0 821500 -380.5538 -380.5538 1.7014808e-05 1.7210408e-05 1.6689369e-05 1.7144645e-05 -380.5538 0 821600 -380.5538 -380.5538 -3.3469392e-08 2.1647453e-09 -2.8886025e-08 -7.3686897e-08 -380.5538 0 821700 -380.5538 -380.5538 5.914689e-09 5.8311392e-09 6.0146962e-09 5.8982317e-09 -380.5538 0 821751 -380.5538 -380.5538 7.1025627e-09 1.7489075e-08 6.6736829e-09 -2.8550692e-09 -380.5538 0 Loop time of 1.18769 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.552583135 -380.553799557 -380.553799557 Force two-norm initial, final = 0.638371 1.69527e-11 Force max component initial, final = 0.483202 1.52779e-11 Final line search alpha, max atom move = 1 1.52779e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 85.39 Neigh | 0.027582 | 0.027582 | 0.027582 | 0.0 | 2.32 Comm | 0.034616 | 0.034616 | 0.034616 | 0.0 | 2.91 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.10 Other | | 0.11 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 821751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821751 -380.48988 -380.48988 73.208038 -523.91237 293.56335 449.97313 -380.48988 0 821800 -380.49068 -380.49068 -26.778914 -21.261812 -28.731776 -30.343155 -380.49068 0 821900 -380.49078 -380.49078 -1.3021335 -1.2851997 -5.3969428 2.7757419 -380.49078 0 822000 -380.49078 -380.49078 0.63107192 0.64485036 0.84446338 0.40390202 -380.49078 0 822100 -380.49078 -380.49078 -0.84045588 -1.3419853 -0.7135166 -0.46586573 -380.49078 0 822200 -380.49078 -380.49078 0.0086387849 -0.0075405888 0.0011253747 0.032331569 -380.49078 0 822300 -380.49078 -380.49078 0.00017491426 -0.00013801368 2.3265501e-05 0.00063949097 -380.49078 0 822400 -380.49078 -380.49078 2.2095438e-06 -3.1769856e-06 1.5215951e-06 8.2840217e-06 -380.49078 0 822500 -380.49078 -380.49078 -1.1338361e-08 -9.9761153e-09 -1.4375459e-08 -9.6635095e-09 -380.49078 0 822510 -380.49078 -380.49078 -1.0469181e-08 -6.0544243e-09 -7.1508496e-09 -1.8202268e-08 -380.49078 0 Loop time of 0.98368 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.489882063 -380.490778489 -380.490778489 Force two-norm initial, final = 0.660355 2.04389e-11 Force max component initial, final = 0.457564 1.5894e-11 Final line search alpha, max atom move = 1 1.5894e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80913 | 0.80913 | 0.80913 | 0.0 | 82.26 Neigh | 0.054861 | 0.054861 | 0.054861 | 0.0 | 5.58 Comm | 0.03008 | 0.03008 | 0.03008 | 0.0 | 3.06 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.09 Other | | 0.0885 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 91 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 : 822510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822510 -380.4373 -380.4373 19.2911 -488.90189 193.08982 353.68537 -380.4373 0 822600 -380.43787 -380.43787 -1.9695263 11.679866 -8.0336754 -9.5547696 -380.43787 0 822700 -380.43787 -380.43787 -0.070521836 0.0057401905 0.09084051 -0.30814621 -380.43787 0 822800 -380.43787 -380.43787 -0.08589201 -0.052691652 -0.036971934 -0.16801244 -380.43787 0 822900 -380.43787 -380.43787 -0.0050237798 -0.0046356357 -0.0045970302 -0.0058386737 -380.43787 0 823000 -380.43787 -380.43787 -5.9642574e-06 -1.1228126e-05 -3.167168e-05 2.5007034e-05 -380.43787 0 823100 -380.43787 -380.43787 5.184107e-09 -4.4355206e-09 8.4548979e-09 1.1532944e-08 -380.43787 0 823120 -380.43787 -380.43787 3.927368e-09 1.9338768e-10 1.0730835e-08 8.57881e-10 -380.43787 0 Loop time of 0.766971 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.437296692 -380.437871351 -380.437871351 Force two-norm initial, final = 0.556693 1.46439e-11 Force max component initial, final = 0.427023 9.37199e-12 Final line search alpha, max atom move = 1 9.37199e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63961 | 0.63961 | 0.63961 | 0.0 | 83.39 Neigh | 0.034318 | 0.034318 | 0.034318 | 0.0 | 4.47 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 2.96 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.11 Other | | 0.0694 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823120 -380.40466 -380.40466 8.8395193 -289.39447 88.157865 227.75517 -380.40466 0 823200 -380.40489 -380.40489 -8.6421325 -6.7444161 -2.7542116 -16.42777 -380.40489 0 823300 -380.40489 -380.40489 0.22580024 0.20789271 0.22309978 0.24640822 -380.40489 0 823400 -380.40489 -380.40489 0.51556678 0.19209519 0.65969374 0.69491142 -380.40489 0 823500 -380.40489 -380.40489 -0.017165521 -0.089012573 0.21844784 -0.18093183 -380.40489 0 823561 -380.40489 -380.40489 -0.017835642 -0.0099214166 -0.039486545 -0.0040989647 -380.40489 0 Loop time of 0.543756 on 1 procs for 441 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 = -380.404662474 -380.404890054 -380.404890054 Force two-norm initial, final = 0.3327 3.6239e-05 Force max component initial, final = 0.25278 3.44901e-05 Final line search alpha, max atom move = 1 3.44901e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45439 | 0.45439 | 0.45439 | 0.0 | 83.56 Neigh | 0.022719 | 0.022719 | 0.022719 | 0.0 | 4.18 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.06 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04938 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823561 -380.39796 -380.39796 -6.4344374 -48.136397 -26.339465 55.17255 -380.39796 0 823600 -380.39799 -380.39799 -0.93061025 0.28213693 -4.8437844 1.7698168 -380.39799 0 823700 -380.39799 -380.39799 0.68854948 1.4582543 3.0393309 -2.4319368 -380.39799 0 823800 -380.39799 -380.39799 0.60234851 -0.27811997 0.78415399 1.3010115 -380.39799 0 823900 -380.39799 -380.39799 1.8002895 1.64644 0.83497019 2.9194584 -380.39799 0 824000 -380.39799 -380.39799 -0.0012884829 0.0091125376 -0.0038429693 -0.009135017 -380.39799 0 824100 -380.39799 -380.39799 -3.5987224e-05 -0.00047529421 -2.0659572e-05 0.00038799211 -380.39799 0 824200 -380.39799 -380.39799 -1.7409645e-05 -2.1085721e-05 -1.6178721e-05 -1.4964494e-05 -380.39799 0 824300 -380.39799 -380.39799 -7.7409838e-07 -6.3952904e-07 -2.3229457e-07 -1.4504715e-06 -380.39799 0 824400 -380.39799 -380.39799 -6.4753931e-09 -2.6857731e-08 2.2094471e-08 -1.4662919e-08 -380.39799 0 824452 -380.39799 -380.39799 7.7355453e-10 7.9861028e-10 7.9170075e-10 7.3035256e-10 -380.39799 0 Loop time of 1.10004 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 = -380.397962143 -380.39799474 -380.39799474 Force two-norm initial, final = 0.0693556 1.64844e-12 Force max component initial, final = 0.0481938 6.97611e-13 Final line search alpha, max atom move = 1 6.97611e-13 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95213 | 0.95213 | 0.95213 | 0.0 | 86.55 Neigh | 0.0096486 | 0.0096486 | 0.0096486 | 0.0 | 0.88 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 2.88 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.10 Other | | 0.1053 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824452 -380.41741 -380.41741 -37.224794 185.83093 -142.96672 -154.5386 -380.41741 0 824500 -380.41758 -380.41758 -1.5864903 -5.3700867 4.8526701 -4.2420542 -380.41758 0 824600 -380.41759 -380.41759 2.4222025 1.9841097 2.4477326 2.8347653 -380.41759 0 824700 -380.41759 -380.41759 2.2665298 3.1908988 1.8553726 1.753318 -380.41759 0 824800 -380.41759 -380.41759 -0.26070445 -0.79738966 -0.15153126 0.16680758 -380.41759 0 824900 -380.41759 -380.41759 0.14346736 0.23161897 0.1412254 0.057557726 -380.41759 0 825000 -380.41759 -380.41759 0.0060954562 0.034167238 -0.035924579 0.020043709 -380.41759 0 825100 -380.41759 -380.41759 0.035032114 0.029267554 0.036146894 0.039681894 -380.41759 0 825200 -380.41759 -380.41759 -0.00021070437 0.0018942238 -0.0030352817 0.00050894477 -380.41759 0 825300 -380.41759 -380.41759 1.0219263e-06 1.0878459e-06 9.6331748e-07 1.0146156e-06 -380.41759 0 825400 -380.41759 -380.41759 -3.1731866e-09 -8.5882252e-09 -1.8794299e-08 1.7862964e-08 -380.41759 0 825478 -380.41759 -380.41759 1.6007395e-09 1.3829004e-09 3.1423026e-09 2.7701569e-10 -380.41759 0 Loop time of 1.23469 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417407587 -380.417588526 -380.417588526 Force two-norm initial, final = 0.2483 3.76872e-12 Force max component initial, final = 0.162325 2.74489e-12 Final line search alpha, max atom move = 1 2.74489e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 85.99 Neigh | 0.019994 | 0.019994 | 0.019994 | 0.0 | 1.62 Comm | 0.035679 | 0.035679 | 0.035679 | 0.0 | 2.89 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.10 Other | | 0.1159 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 825478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825478 -380.45797 -380.45797 -89.839424 361.51735 -256.10871 -374.92691 -380.45797 0 825500 -380.45852 -380.45852 41.58227 40.618385 34.473305 49.655119 -380.45852 0 825600 -380.45861 -380.45861 0.10159672 -0.041693376 0.2939082 0.052575341 -380.45861 0 825700 -380.45861 -380.45861 0.11466607 0.13813256 0.14242504 0.063440598 -380.45861 0 825800 -380.45861 -380.45861 0.020264319 0.029919712 0.012604765 0.018268482 -380.45861 0 825900 -380.45861 -380.45861 -1.0463729e-07 -1.5940014e-05 1.7129664e-05 -1.5035612e-06 -380.45861 0 826000 -380.45861 -380.45861 -9.011409e-09 3.3596914e-08 -5.317355e-09 -5.5313786e-08 -380.45861 0 826002 -380.45861 -380.45861 -8.7981934e-09 -4.3382545e-10 -2.3168196e-08 -2.7925582e-09 -380.45861 0 Loop time of 0.638409 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.457965774 -380.458610664 -380.458610664 Force two-norm initial, final = 0.511805 2.13141e-11 Force max component initial, final = 0.327486 2.02372e-11 Final line search alpha, max atom move = 1 2.02372e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53754 | 0.53754 | 0.53754 | 0.0 | 84.20 Neigh | 0.021542 | 0.021542 | 0.021542 | 0.0 | 3.37 Comm | 0.019105 | 0.019105 | 0.019105 | 0.0 | 2.99 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.05946 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826002 -380.51198 -380.51198 -208.03231 333.26022 -373.94211 -583.41504 -380.51198 0 826100 -380.51321 -380.51321 25.021703 6.6552697 21.44137 46.968468 -380.51321 0 826200 -380.51322 -380.51322 0.48862922 -1.086294 1.5988114 0.95337025 -380.51322 0 826300 -380.51322 -380.51322 0.62645572 -0.59727257 0.98776564 1.4888741 -380.51322 0 826400 -380.51322 -380.51322 0.013608832 -0.20068046 -0.082473018 0.32397997 -380.51322 0 826461 -380.51322 -380.51322 9.0766691e-05 0.00052624069 0.00031886001 -0.00057280063 -380.51322 0 Loop time of 0.600433 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.511978434 -380.513219076 -380.513219076 Force two-norm initial, final = 0.679161 2.83032e-06 Force max component initial, final = 0.509544 5.17649e-07 Final line search alpha, max atom move = 1 5.17649e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46955 | 0.46955 | 0.46955 | 0.0 | 78.20 Neigh | 0.058196 | 0.058196 | 0.058196 | 0.0 | 9.69 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 3.28 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.09 Other | | 0.05235 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826461 -380.57381 -380.57381 -411.66182 13.488427 -507.20931 -741.26459 -380.57381 0 826500 -380.57542 -380.57542 -9.3684599 -3.7927935 -7.270442 -17.042144 -380.57542 0 826600 -380.57549 -380.57549 -4.5452157 -5.4805185 -6.2664396 -1.8886891 -380.57549 0 826700 -380.5755 -380.5755 -5.6427887 -11.853845 -3.8387757 -1.2357453 -380.5755 0 826800 -380.57551 -380.57551 0.87593636 2.814165 -0.49367001 0.30731405 -380.57551 0 826900 -380.57551 -380.57551 -0.17644987 -0.15170372 -0.17922449 -0.1984214 -380.57551 0 827000 -380.57551 -380.57551 0.0023305149 -0.0035400933 0.0014752621 0.009056376 -380.57551 0 827014 -380.57551 -380.57551 0.00055708243 0.0079200642 0.015379332 -0.021628149 -380.57551 0 Loop time of 0.702472 on 1 procs for 553 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 = -380.573810435 -380.57550755 -380.57550755 Force two-norm initial, final = 0.794745 2.52957e-05 Force max component initial, final = 0.647297 1.88862e-05 Final line search alpha, max atom move = 1 1.88862e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57186 | 0.57186 | 0.57186 | 0.0 | 81.41 Neigh | 0.04386 | 0.04386 | 0.04386 | 0.0 | 6.24 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 3.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.06411 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 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 : 827014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827014 -380.63706 -380.63706 -459.23281 -106.71699 -604.33163 -666.6498 -380.63706 0 827100 -380.63821 -380.63821 6.9853729 10.540056 7.5601137 2.8559485 -380.63821 0 827200 -380.63821 -380.63821 1.5090867 1.4080819 4.5967801 -1.4776018 -380.63821 0 827300 -380.63822 -380.63822 1.3328869 1.1182322 1.8875429 0.99288576 -380.63822 0 827400 -380.63822 -380.63822 0.089138577 -0.03286775 1.0358994 -0.7356159 -380.63822 0 827465 -380.63822 -380.63822 0.062373014 0.026458845 0.11216965 0.048490544 -380.63822 0 Loop time of 0.557149 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637058931 -380.638216089 -380.638216089 Force two-norm initial, final = 0.79829 0.000114224 Force max component initial, final = 0.581973 9.79149e-05 Final line search alpha, max atom move = 1 9.79149e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45646 | 0.45646 | 0.45646 | 0.0 | 81.93 Neigh | 0.032024 | 0.032024 | 0.032024 | 0.0 | 5.75 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 3.12 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.0507 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 827465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827465 -380.68795 -380.68795 -335.40583 63.940826 -630.46729 -439.69103 -380.68795 0 827500 -380.6884 -380.6884 7.1032526 11.004564 5.6422403 4.6629538 -380.6884 0 827600 -380.68843 -380.68843 -0.51975812 -2.4265372 -0.20044529 1.0677081 -380.68843 0 827700 -380.68843 -380.68843 0.11313028 -0.13276791 0.36927634 0.1028824 -380.68843 0 827800 -380.68843 -380.68843 0.27349506 0.26109071 0.14674551 0.41264895 -380.68843 0 827900 -380.68843 -380.68843 -0.00022827444 -0.00098453945 -0.00072718918 0.0010269053 -380.68843 0 827980 -380.68843 -380.68843 -7.4139976e-05 -0.00059133816 -0.0007836708 0.001152589 -380.68843 0 Loop time of 0.618354 on 1 procs for 515 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.687950433 -380.688430252 -380.688430252 Force two-norm initial, final = 0.675892 1.32688e-06 Force max component initial, final = 0.550225 1.00579e-06 Final line search alpha, max atom move = 1 1.00579e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51893 | 0.51893 | 0.51893 | 0.0 | 83.92 Neigh | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.52 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 3.04 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.05815 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827980 -380.7155 -380.7155 -166.12011 308.74685 -594.46879 -212.6384 -380.7155 0 828000 -380.71573 -380.71573 -10.925544 -31.824909 -9.1950877 8.2433649 -380.71573 0 828100 -380.71574 -380.71574 -10.125415 -9.8000276 -11.843634 -8.7325844 -380.71574 0 828200 -380.71574 -380.71574 0.99952565 0.3097533 -0.083922978 2.7727466 -380.71574 0 828300 -380.71574 -380.71574 -0.14030381 0.08229345 -0.51159679 0.0083919075 -380.71574 0 828400 -380.71574 -380.71574 0.16042127 0.13285586 0.18266512 0.16574283 -380.71574 0 828500 -380.71574 -380.71574 -0.001215555 -0.0012215523 -0.00086929394 -0.0015558186 -380.71574 0 828600 -380.71574 -380.71574 3.5596016e-05 4.9144793e-05 3.591248e-05 2.1730775e-05 -380.71574 0 828700 -380.71574 -380.71574 2.3759745e-07 -6.0660396e-07 1.3574557e-06 -3.8059349e-08 -380.71574 0 828709 -380.71574 -380.71574 5.0596933e-08 1.9169552e-07 -4.058867e-08 6.8394802e-10 -380.71574 0 Loop time of 0.851072 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715504547 -380.715743001 -380.715743001 Force two-norm initial, final = 0.613893 3.37625e-10 Force max component initial, final = 0.518701 1.67192e-10 Final line search alpha, max atom move = 1 1.67192e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7317 | 0.7317 | 0.7317 | 0.0 | 85.97 Neigh | 0.011026 | 0.011026 | 0.011026 | 0.0 | 1.30 Comm | 0.025005 | 0.025005 | 0.025005 | 0.0 | 2.94 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.08228 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 20 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 : 828709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828709 -380.7146 -380.7146 14.527119 546.69865 -514.76872 11.65143 -380.7146 0 828800 -380.71481 -380.71481 -0.026294962 0.29753046 3.8552626 -4.2316779 -380.71481 0 828900 -380.71482 -380.71482 6.9515647 6.5684166 5.7851685 8.5011088 -380.71482 0 829000 -380.71482 -380.71482 1.333974 0.27636002 1.2037015 2.5218605 -380.71482 0 829100 -380.71482 -380.71482 0.0049013634 0.044668496 -0.047750025 0.017785619 -380.71482 0 829200 -380.71482 -380.71482 -0.00016406154 -2.4008718e-05 -0.00015421863 -0.00031395726 -380.71482 0 829300 -380.71482 -380.71482 6.9679407e-06 6.2852869e-06 3.841611e-06 1.0776924e-05 -380.71482 0 829400 -380.71482 -380.71482 -2.6771585e-07 -1.319987e-07 -1.0664038e-07 -5.6450846e-07 -380.71482 0 829500 -380.71482 -380.71482 5.4631198e-09 -2.8336306e-08 3.7569816e-08 7.1558486e-09 -380.71482 0 829535 -380.71482 -380.71482 -4.7166245e-11 1.3850459e-09 -2.7964784e-09 1.2699338e-09 -380.71482 0 Loop time of 0.920233 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.714601753 -380.714817746 -380.714817746 Force two-norm initial, final = 0.655358 3.30569e-12 Force max component initial, final = 0.476971 2.44083e-12 Final line search alpha, max atom move = 1 2.44083e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79968 | 0.79968 | 0.79968 | 0.0 | 86.90 Neigh | 0.0032921 | 0.0032921 | 0.0032921 | 0.0 | 0.36 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 2.91 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.10 Other | | 0.08942 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829535 -380.68322 -380.68322 170.95303 701.25486 -416.3654 227.96964 -380.68322 0 829600 -380.68355 -380.68355 7.1024899 7.3416693 7.4731473 6.492653 -380.68355 0 829700 -380.68355 -380.68355 0.10413763 0.1224547 0.12626353 0.063694658 -380.68355 0 829800 -380.68355 -380.68355 0.40059423 0.7580455 0.045081836 0.39865536 -380.68355 0 829900 -380.68355 -380.68355 -0.0036861233 0.004297202 -0.014868237 -0.00048733461 -380.68355 0 830000 -380.68355 -380.68355 -0.00060867759 2.6771984e-05 -0.00088608169 -0.00096672306 -380.68355 0 830100 -380.68355 -380.68355 -2.1117147e-08 6.1525397e-07 2.9962111e-07 -9.7822652e-07 -380.68355 0 830200 -380.68355 -380.68355 -2.0199808e-09 -2.3997783e-09 -1.8739133e-09 -1.7862506e-09 -380.68355 0 830206 -380.68355 -380.68355 1.8507957e-09 2.7291054e-09 1.6514683e-09 1.1718134e-09 -380.68355 0 Loop time of 0.776909 on 1 procs for 671 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 = -380.683224526 -380.683548391 -380.683548391 Force two-norm initial, final = 0.739417 3.34812e-12 Force max component initial, final = 0.61182 2.38021e-12 Final line search alpha, max atom move = 1 2.38021e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66727 | 0.66727 | 0.66727 | 0.0 | 85.89 Neigh | 0.0093901 | 0.0093901 | 0.0093901 | 0.0 | 1.21 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.97 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.07626 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830206 -380.62085 -380.62085 262.82131 706.12109 -321.80695 404.14979 -380.62085 0 830300 -380.62135 -380.62135 -2.5054011 -2.1772652 -3.5043728 -1.8345653 -380.62135 0 830400 -380.62135 -380.62135 -2.7105341 -2.9698065 -3.1606851 -2.0011107 -380.62135 0 830500 -380.62135 -380.62135 -0.41178366 -0.45434016 0.80794834 -1.5889592 -380.62135 0 830600 -380.62135 -380.62135 -0.0045701868 0.0097068209 0.082776632 -0.10619401 -380.62135 0 830700 -380.62135 -380.62135 -0.010958337 -0.012914996 -0.0098149178 -0.010145096 -380.62135 0 830800 -380.62135 -380.62135 -1.7400471e-05 -4.4478146e-05 -2.7218881e-06 -5.0013781e-06 -380.62135 0 830900 -380.62135 -380.62135 -2.2229102e-07 -1.2228061e-06 -1.4254246e-07 6.9847548e-07 -380.62135 0 831000 -380.62135 -380.62135 -5.9599071e-08 -3.3043722e-08 -4.2057277e-08 -1.0369621e-07 -380.62135 0 831100 -380.62135 -380.62135 -1.4923779e-08 -8.9188784e-09 -2.1415887e-08 -1.443657e-08 -380.62135 0 831135 -380.62135 -380.62135 1.068785e-09 5.8860427e-09 7.1026932e-10 -3.3899571e-09 -380.62135 0 Loop time of 1.06014 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.620845122 -380.62135086 -380.62135086 Force two-norm initial, final = 0.765242 6.22253e-12 Force max component initial, final = 0.616132 5.13461e-12 Final line search alpha, max atom move = 1 5.13461e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90584 | 0.90584 | 0.90584 | 0.0 | 85.45 Neigh | 0.017613 | 0.017613 | 0.017613 | 0.0 | 1.66 Comm | 0.031681 | 0.031681 | 0.031681 | 0.0 | 2.99 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.10 Other | | 0.1037 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 831135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831135 -380.52813 -380.52813 281.59618 573.06099 -246.17267 517.90021 -380.52813 0 831200 -380.52886 -380.52886 39.836437 41.170706 44.935024 33.40358 -380.52886 0 831300 -380.52887 -380.52887 2.2075597 1.1219008 2.4146022 3.086176 -380.52887 0 831400 -380.52887 -380.52887 0.64138289 0.79188983 0.78133328 0.35092555 -380.52887 0 831500 -380.52887 -380.52887 0.0050474457 -0.018808719 0.023001117 0.010949939 -380.52887 0 831600 -380.52887 -380.52887 -0.042865235 -0.053464144 -0.053134134 -0.021997428 -380.52887 0 831700 -380.52887 -380.52887 -0.00031640034 -0.00046098826 -0.00031555283 -0.00017265993 -380.52887 0 831800 -380.52887 -380.52887 -8.9180015e-07 -1.6807665e-06 -7.0618858e-07 -2.8844542e-07 -380.52887 0 831900 -380.52887 -380.52887 -5.4751645e-08 6.923142e-08 -8.204045e-08 -1.514459e-07 -380.52887 0 832000 -380.52887 -380.52887 -1.4433296e-09 -9.9035316e-10 3.8284118e-10 -3.722477e-09 -380.52887 0 832002 -380.52887 -380.52887 1.107525e-08 1.1612958e-08 7.1737891e-09 1.4439002e-08 -380.52887 0 Loop time of 0.973292 on 1 procs for 867 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 = -380.528131034 -380.528874906 -380.528874906 Force two-norm initial, final = 0.711595 1.7486e-11 Force max component initial, final = 0.500114 1.26011e-11 Final line search alpha, max atom move = 1 1.26011e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82575 | 0.82575 | 0.82575 | 0.0 | 84.84 Neigh | 0.023135 | 0.023135 | 0.023135 | 0.0 | 2.38 Comm | 0.02952 | 0.02952 | 0.02952 | 0.0 | 3.03 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.10 Other | | 0.09368 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 832002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832002 -380.40749 -380.40749 232.61179 319.91651 -205.61485 583.5337 -380.40749 0 832100 -380.40859 -380.40859 7.4099072 5.8068638 4.8064357 11.616422 -380.40859 0 832200 -380.40859 -380.40859 -3.9292154 -3.1202675 -4.6645982 -4.0027806 -380.40859 0 832300 -380.4086 -380.4086 -0.038442128 -1.1484019 -0.26394561 1.2970211 -380.4086 0 832400 -380.4086 -380.4086 -0.19977891 -0.074597333 -0.14434719 -0.38039221 -380.4086 0 832500 -380.4086 -380.4086 0.0065701571 0.0032415241 0.0029139842 0.013554963 -380.4086 0 832600 -380.4086 -380.4086 -4.7645407e-05 8.1822978e-05 5.4403337e-05 -0.00027916254 -380.4086 0 832700 -380.4086 -380.4086 3.9339161e-06 1.9790953e-05 -3.712206e-05 2.9132855e-05 -380.4086 0 832800 -380.4086 -380.4086 -3.8834983e-09 -4.1622779e-09 -6.6402029e-09 -8.4801428e-10 -380.4086 0 832900 -380.4086 -380.4086 -5.9201751e-10 7.6776182e-10 -4.6021995e-10 -2.0835944e-09 -380.4086 0 832901 -380.4086 -380.4086 7.5770131e-09 6.2112168e-09 4.0118561e-09 1.2507967e-08 -380.4086 0 Loop time of 1.0344 on 1 procs for 899 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.407485999 -380.408596437 -380.408596437 Force two-norm initial, final = 0.616545 1.33964e-11 Force max component initial, final = 0.509351 1.0917e-11 Final line search alpha, max atom move = 1 1.0917e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85492 | 0.85492 | 0.85492 | 0.0 | 82.65 Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 4.46 Comm | 0.032705 | 0.032705 | 0.032705 | 0.0 | 3.16 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.09 Other | | 0.09949 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832901 -380.26262 -380.26262 124.87483 -47.436859 -204.23533 626.29669 -380.26262 0 833000 -380.26435 -380.26435 15.849026 6.1045683 16.955039 24.48747 -380.26435 0 833100 -380.26436 -380.26436 -0.57896721 -0.55417226 -0.42539227 -0.75733711 -380.26436 0 833200 -380.26436 -380.26436 -0.017781622 -0.01117781 -0.02772331 -0.014443746 -380.26436 0 833300 -380.26436 -380.26436 -4.4469591e-06 -0.00010614924 1.7373932e-05 7.5434432e-05 -380.26436 0 833400 -380.26436 -380.26436 -5.4803994e-08 -6.3102783e-08 -1.1627746e-07 1.496826e-08 -380.26436 0 833500 -380.26436 -380.26436 -1.7773329e-09 -4.9030632e-09 9.8625098e-10 -1.4151863e-09 -380.26436 0 833553 -380.26436 -380.26436 1.0945748e-09 3.2860736e-09 1.2134272e-09 -1.2157765e-09 -380.26436 0 Loop time of 0.770302 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262624414 -380.264355471 -380.264355471 Force two-norm initial, final = 0.591281 3.38545e-12 Force max component initial, final = 0.546776 2.86954e-12 Final line search alpha, max atom move = 1 2.86954e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64031 | 0.64031 | 0.64031 | 0.0 | 83.12 Neigh | 0.031045 | 0.031045 | 0.031045 | 0.0 | 4.03 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 3.14 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.07383 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 55 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 : 833553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833553 -380.099 -380.099 42.908495 -360.47317 -184.26735 673.466 -380.099 0 833600 -380.10173 -380.10173 -0.61060369 -35.554624 -7.4209177 41.143731 -380.10173 0 833700 -380.10183 -380.10183 0.14540995 0.67661013 2.2486716 -2.4890519 -380.10183 0 833800 -380.10183 -380.10183 -0.085628991 -0.20870383 -0.10719509 0.059011949 -380.10183 0 833900 -380.10183 -380.10183 0.021066557 0.023795712 0.074299457 -0.034895498 -380.10183 0 834000 -380.10183 -380.10183 -1.4333724e-05 -5.5160882e-05 1.8965714e-05 -6.8060036e-06 -380.10183 0 834100 -380.10183 -380.10183 6.3104477e-08 6.6855078e-08 7.3816287e-08 4.8642066e-08 -380.10183 0 834200 -380.10183 -380.10183 -3.8917486e-09 1.5764516e-08 1.7214893e-08 -4.4654655e-08 -380.10183 0 834216 -380.10183 -380.10183 -4.9269574e-10 -1.2219261e-08 4.8684096e-09 5.8727644e-09 -380.10183 0 Loop time of 0.802296 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099003776 -380.101834344 -380.101834344 Force two-norm initial, final = 0.705638 1.39762e-11 Force max component initial, final = 0.588041 1.06743e-11 Final line search alpha, max atom move = 1 1.06743e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66442 | 0.66442 | 0.66442 | 0.0 | 82.81 Neigh | 0.03571 | 0.03571 | 0.03571 | 0.0 | 4.45 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 3.13 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.07611 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 834216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834216 -379.92567 -379.92567 48.481169 -465.26036 -104.04248 714.74634 -379.92567 0 834300 -379.9299 -379.9299 -16.407181 -26.210306 50.29973 -73.310966 -379.9299 0 834400 -379.92993 -379.92993 -0.38331657 -4.1719764 -0.57745998 3.5994867 -379.92993 0 834500 -379.92993 -379.92993 0.023568404 -0.51303874 0.19622119 0.38752276 -379.92993 0 834600 -379.92993 -379.92993 0.40784953 0.32169582 0.55318815 0.34866463 -379.92993 0 834700 -379.92993 -379.92993 0.00010575964 0.00013625632 0.00017437126 6.6513548e-06 -379.92993 0 834800 -379.92993 -379.92993 1.3396359e-06 7.6894411e-07 -2.1963034e-07 3.4695938e-06 -379.92993 0 834900 -379.92993 -379.92993 2.9586616e-07 4.8118852e-07 1.5915002e-07 2.4725995e-07 -379.92993 0 835000 -379.92993 -379.92993 1.5015338e-08 1.8083427e-08 1.5513345e-08 1.144924e-08 -379.92993 0 835006 -379.92993 -379.92993 4.9163296e-09 1.1803286e-08 3.2440873e-09 -2.9838447e-10 -379.92993 0 Loop time of 0.968335 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.925672378 -379.929929356 -379.929929356 Force two-norm initial, final = 0.776197 1.37302e-11 Force max component initial, final = 0.624181 1.03145e-11 Final line search alpha, max atom move = 1 1.03145e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77383 | 0.77383 | 0.77383 | 0.0 | 79.91 Neigh | 0.073247 | 0.073247 | 0.073247 | 0.0 | 7.56 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 3.26 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.10 Other | | 0.08855 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 835006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835006 -379.75424 -379.75424 103.95126 -402.04667 -8.5953695 722.49581 -379.75424 0 835100 -379.75965 -379.75965 27.877194 2.4418736 20.321781 60.867928 -379.75965 0 835200 -379.75966 -379.75966 -0.54620524 0.24863273 -0.18935428 -1.6978942 -379.75966 0 835300 -379.75966 -379.75966 -1.18899 -0.76129475 -0.84279612 -1.9628791 -379.75966 0 835400 -379.75966 -379.75966 -0.072458111 -0.034603026 -0.092063915 -0.090707392 -379.75966 0 835500 -379.75966 -379.75966 0.00025502389 -0.00048358841 0.0038185868 -0.0025699267 -379.75966 0 835600 -379.75966 -379.75966 1.4009268e-05 5.320653e-05 -0.00014247707 0.00013129835 -379.75966 0 835700 -379.75966 -379.75966 1.5816021e-06 -4.6483066e-08 7.9522257e-06 -3.1609365e-06 -379.75966 0 835800 -379.75966 -379.75966 -2.8172252e-09 -5.3994208e-09 5.533297e-10 -3.6055843e-09 -379.75966 0 835858 -379.75966 -379.75966 -3.2323399e-09 -4.1179958e-09 -3.5756924e-09 -2.0033315e-09 -379.75966 0 Loop time of 1.01453 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754242049 -379.759662745 -379.759662745 Force two-norm initial, final = 0.755359 7.9745e-12 Force max component initial, final = 0.631104 3.59985e-12 Final line search alpha, max atom move = 1 3.59985e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83672 | 0.83672 | 0.83672 | 0.0 | 82.47 Neigh | 0.049535 | 0.049535 | 0.049535 | 0.0 | 4.88 Comm | 0.031724 | 0.031724 | 0.031724 | 0.0 | 3.13 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.10 Other | | 0.09538 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835858 -379.75054 -379.75054 9.6108048 13.128241 -26.877148 42.581322 -379.75054 0 835900 -379.75056 -379.75056 -3.0982172 -2.7614724 -5.9266263 -0.60655281 -379.75056 0 836000 -379.75056 -379.75056 -0.018568037 -0.036619024 -0.034242573 0.015157485 -379.75056 0 836100 -379.75056 -379.75056 -0.0092553361 -0.0096476841 -0.018458641 0.00034031644 -379.75056 0 836200 -379.75056 -379.75056 -7.8711859e-05 -8.9815311e-05 -7.5609388e-05 -7.0710876e-05 -379.75056 0 836300 -379.75056 -379.75056 3.4002882e-07 4.1219931e-07 2.5777106e-07 3.501161e-07 -379.75056 0 836400 -379.75056 -379.75056 -2.6364233e-08 -2.8305145e-08 1.8476448e-09 -5.2635197e-08 -379.75056 0 836454 -379.75056 -379.75056 8.7751677e-10 -6.9921082e-10 1.3494829e-09 1.9822782e-09 -379.75056 0 Loop time of 0.686121 on 1 procs for 596 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 = -379.750543098 -379.750557456 -379.750557456 Force two-norm initial, final = 0.046559 2.99725e-12 Force max component initial, final = 0.037209 1.73216e-12 Final line search alpha, max atom move = 1 1.73216e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59375 | 0.59375 | 0.59375 | 0.0 | 86.54 Neigh | 0.0033898 | 0.0033898 | 0.0033898 | 0.0 | 0.49 Comm | 0.020311 | 0.020311 | 0.020311 | 0.0 | 2.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.06785 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 836454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836454 -379.58531 -379.58531 171.16941 -270.50421 69.945592 714.06685 -379.58531 0 836500 -379.59136 -379.59136 81.592883 32.272787 -10.719313 223.22517 -379.59136 0 836600 -379.59154 -379.59154 0.22130114 0.56535509 0.77995367 -0.68140534 -379.59154 0 836700 -379.59154 -379.59154 0.38927451 0.48234673 0.11216511 0.5733117 -379.59154 0 836800 -379.59154 -379.59154 0.004920541 0.007380019 0.0013431445 0.0060384594 -379.59154 0 836900 -379.59154 -379.59154 -2.1533774e-05 -2.1628337e-05 -2.1484088e-05 -2.1488896e-05 -379.59154 0 837000 -379.59154 -379.59154 -5.1361484e-08 -2.7410842e-08 -8.9362118e-08 -3.7311494e-08 -379.59154 0 837055 -379.59154 -379.59154 -3.2221589e-09 -3.4498376e-09 -1.9939687e-09 -4.2226704e-09 -379.59154 0 Loop time of 0.696077 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.585313128 -379.591537813 -379.591537813 Force two-norm initial, final = 0.70817 1.00762e-11 Force max component initial, final = 0.623989 3.68964e-12 Final line search alpha, max atom move = 1 3.68964e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56991 | 0.56991 | 0.56991 | 0.0 | 81.88 Neigh | 0.038324 | 0.038324 | 0.038324 | 0.0 | 5.51 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 3.16 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.06498 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 68 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 : 837055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837055 -379.44665 -379.44665 171.34972 -171.27425 16.050214 669.2732 -379.44665 0 837100 -379.45178 -379.45178 -97.951273 -111.01061 -60.065052 -122.77815 -379.45178 0 837200 -379.45222 -379.45222 0.45032752 1.1159783 0.35997587 -0.12497165 -379.45222 0 837300 -379.45222 -379.45222 0.6340012 0.79423368 0.96115613 0.1466138 -379.45222 0 837400 -379.45222 -379.45222 -0.0053889881 0.074110985 -0.013663864 -0.076614085 -379.45222 0 837500 -379.45222 -379.45222 0.00098703436 0.00099632929 0.0010179347 0.00094683905 -379.45222 0 837600 -379.45222 -379.45222 -2.974876e-07 -8.6145502e-07 3.2773146e-07 -3.5873926e-07 -379.45222 0 837700 -379.45222 -379.45222 -2.832952e-09 -5.8364057e-10 -8.9024764e-09 9.8726093e-10 -379.45222 0 837710 -379.45222 -379.45222 -3.596134e-09 -4.5068228e-09 -4.591068e-09 -1.6905113e-09 -379.45222 0 Loop time of 0.818921 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.446654112 -379.452223011 -379.452223011 Force two-norm initial, final = 0.639321 7.86769e-12 Force max component initial, final = 0.585146 4.01555e-12 Final line search alpha, max atom move = 1 4.01555e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64603 | 0.64603 | 0.64603 | 0.0 | 78.89 Neigh | 0.071143 | 0.071143 | 0.071143 | 0.0 | 8.69 Comm | 0.02694 | 0.02694 | 0.02694 | 0.0 | 3.29 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.07391 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 125 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 : 837710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837710 -379.33161 -379.33161 128.22505 -130.44805 -111.45317 626.57637 -379.33161 0 837800 -379.33591 -379.33591 3.333766 -5.6354115 12.034192 3.6025177 -379.33591 0 837900 -379.336 -379.336 2.7697058 4.5442334 5.8792028 -2.1143188 -379.336 0 838000 -379.33601 -379.33601 -2.6316694 -0.47544964 -2.0795152 -5.3400433 -379.33601 0 838100 -379.33601 -379.33601 0.079359637 -0.96827074 0.36779432 0.83855532 -379.33601 0 838165 -379.33601 -379.33601 -0.0020991643 -0.027287437 0.031641052 -0.010651108 -379.33601 0 Loop time of 0.608091 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.331605405 -379.336007014 -379.336007014 Force two-norm initial, final = 0.594027 3.80376e-05 Force max component initial, final = 0.548102 2.76914e-05 Final line search alpha, max atom move = 1 2.76914e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46911 | 0.46911 | 0.46911 | 0.0 | 77.14 Neigh | 0.064543 | 0.064543 | 0.064543 | 0.0 | 10.61 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.32 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.05364 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 838165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838165 -379.24112 -379.24112 64.438369 -187.59878 -204.50718 585.42107 -379.24112 0 838200 -379.24365 -379.24365 -99.904063 -56.609239 -190.14408 -52.958868 -379.24365 0 838300 -379.24425 -379.24425 -5.7033186 -5.9476782 -7.7916705 -3.3706071 -379.24425 0 838400 -379.24426 -379.24426 -3.553707 -5.4657657 -4.2918974 -0.90345805 -379.24426 0 838500 -379.24426 -379.24426 3.5302247 3.4903102 3.7893363 3.3110275 -379.24426 0 838600 -379.24426 -379.24426 -0.11676472 0.095779471 -0.97698718 0.53091354 -379.24426 0 838700 -379.24426 -379.24426 -0.0068109693 -0.07518816 -0.032396899 0.087152151 -379.24426 0 838800 -379.24426 -379.24426 0.0082115778 0.0023164652 0.011221122 0.011097147 -379.24426 0 838900 -379.24426 -379.24426 -7.4351418e-07 0.00015502673 -9.925218e-05 -5.8005097e-05 -379.24426 0 839000 -379.24426 -379.24426 3.399867e-07 3.4779775e-07 3.8010589e-07 2.9205644e-07 -379.24426 0 839082 -379.24426 -379.24426 -9.7441528e-09 2.1672688e-08 2.9980007e-08 -8.0885153e-08 -379.24426 0 Loop time of 1.11644 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.241123761 -379.244264703 -379.244264703 Force two-norm initial, final = 0.581818 7.84604e-11 Force max component initial, final = 0.512341 7.07745e-11 Final line search alpha, max atom move = 1 7.07745e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91835 | 0.91835 | 0.91835 | 0.0 | 82.26 Neigh | 0.057855 | 0.057855 | 0.057855 | 0.0 | 5.18 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 3.12 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.10 Other | | 0.104 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 96 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 : 839082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839082 -379.17381 -379.17381 -56.80106 -418.80391 -232.07903 480.47976 -379.17381 0 839100 -379.17503 -379.17503 -125.45516 -119.75638 -72.818335 -183.79078 -379.17503 0 839200 -379.1754 -379.1754 -2.8774132 -9.2834427 4.9266416 -4.2754386 -379.1754 0 839300 -379.17541 -379.17541 0.73105878 -0.79575278 -2.1056663 5.0945954 -379.17541 0 839400 -379.17541 -379.17541 0.0060830382 0.30353717 -0.057674182 -0.22761387 -379.17541 0 839500 -379.17541 -379.17541 -9.0406606e-05 0.00038113465 0.00091165886 -0.0015640133 -379.17541 0 839600 -379.17541 -379.17541 -3.469216e-06 -5.8007569e-06 -3.5499613e-06 -1.0569297e-06 -379.17541 0 839700 -379.17541 -379.17541 -8.792252e-07 1.5350724e-07 -1.6506141e-06 -1.1405687e-06 -379.17541 0 839800 -379.17541 -379.17541 -3.5117069e-08 -1.3077896e-08 -3.0824234e-09 -8.9190887e-08 -379.17541 0 839815 -379.17541 -379.17541 -1.0343171e-09 2.1558612e-09 -5.4008893e-10 -4.7187237e-09 -379.17541 0 Loop time of 0.929139 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.173813413 -379.17540605 -379.17540605 Force two-norm initial, final = 0.599243 5.77068e-12 Force max component initial, final = 0.42066 4.13005e-12 Final line search alpha, max atom move = 1 4.13005e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74378 | 0.74378 | 0.74378 | 0.0 | 80.05 Neigh | 0.070407 | 0.070407 | 0.070407 | 0.0 | 7.58 Comm | 0.029825 | 0.029825 | 0.029825 | 0.0 | 3.21 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.08405 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839815 -379.12565 -379.12565 -147.90175 -568.15594 -207.6596 332.1103 -379.12565 0 839900 -379.12623 -379.12623 -8.3534462 -1.9232992 -16.39065 -6.7463896 -379.12623 0 840000 -379.12625 -379.12625 -0.2605896 -3.856804 1.0083115 2.0667237 -379.12625 0 840100 -379.12625 -379.12625 -0.037965566 0.92110278 -0.49101373 -0.54398574 -379.12625 0 840200 -379.12625 -379.12625 -1.2666571 0.85573751 -4.3015884 -0.35412043 -379.12625 0 840300 -379.12625 -379.12625 -0.37895001 -0.49441487 -0.39181969 -0.25061547 -379.12625 0 840400 -379.12625 -379.12625 -0.0008307856 -0.0096303738 -0.025463113 0.03260113 -379.12625 0 840500 -379.12625 -379.12625 0.00060166196 0.00068586891 0.00073694162 0.00038217534 -379.12625 0 840600 -379.12625 -379.12625 4.763759e-05 -7.4222299e-05 0.0001990828 1.8052263e-05 -379.12625 0 840700 -379.12625 -379.12625 -2.723599e-09 -5.4079887e-09 -2.216743e-09 -5.4606518e-10 -379.12625 0 840763 -379.12625 -379.12625 -4.149585e-09 -5.7761647e-09 -1.2576419e-09 -5.4149484e-09 -379.12625 0 Loop time of 1.14446 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.125649394 -379.126246522 -379.126246522 Force two-norm initial, final = 0.605527 7.44739e-12 Force max component initial, final = 0.497515 5.05967e-12 Final line search alpha, max atom move = 1 5.05967e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95689 | 0.95689 | 0.95689 | 0.0 | 83.61 Neigh | 0.043791 | 0.043791 | 0.043791 | 0.0 | 3.83 Comm | 0.034846 | 0.034846 | 0.034846 | 0.0 | 3.04 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.10 Other | | 0.1076 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 840763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840763 -379.09717 -379.09717 -118.05565 -406.05689 -142.23544 194.12538 -379.09717 0 840800 -379.09734 -379.09734 17.329996 13.5167 10.351449 28.121839 -379.09734 0 840900 -379.09737 -379.09737 -2.4949435 -8.048114 0.24118862 0.32209496 -379.09737 0 841000 -379.09737 -379.09737 5.2507143 1.3097214 4.5742863 9.8681352 -379.09737 0 841100 -379.09737 -379.09737 0.6555581 0.74281124 1.0147454 0.20911764 -379.09737 0 841119 -379.09737 -379.09737 -0.012387568 -0.036726883 -0.021705818 0.021269996 -379.09737 0 Loop time of 0.468529 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.097174522 -379.097374257 -379.097374257 Force two-norm initial, final = 0.413817 6.7131e-05 Force max component initial, final = 0.355578 3.21675e-05 Final line search alpha, max atom move = 1 3.21675e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36787 | 0.36787 | 0.36787 | 0.0 | 78.52 Neigh | 0.044279 | 0.044279 | 0.044279 | 0.0 | 9.45 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 3.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.09 Other | | 0.04054 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841119 -379.09082 -379.09082 -29.365097 -82.290383 -48.685624 42.880717 -379.09082 0 841200 -379.09086 -379.09086 -3.6442175 2.0431745 -11.657541 -1.3182859 -379.09086 0 841300 -379.09086 -379.09086 0.31030139 0.57760617 -0.97957141 1.3328694 -379.09086 0 841400 -379.09086 -379.09086 0.11692445 0.065198794 -0.59625456 0.88182911 -379.09086 0 841500 -379.09086 -379.09086 0.34951746 0.66078931 -0.22225441 0.61001749 -379.09086 0 841600 -379.09086 -379.09086 0.044256864 0.089118934 0.26774172 -0.22409007 -379.09086 0 841700 -379.09086 -379.09086 0.19455424 -0.096443704 0.20754008 0.47256633 -379.09086 0 841800 -379.09086 -379.09086 -0.0020542603 0.026022571 -0.066522855 0.034337502 -379.09086 0 841900 -379.09086 -379.09086 0.000484834 0.00095083492 -0.00010987193 0.000613539 -379.09086 0 842000 -379.09086 -379.09086 4.5131959e-06 -2.5274294e-06 -6.7305946e-06 2.2797612e-05 -379.09086 0 842100 -379.09086 -379.09086 -2.9047078e-07 -4.0469668e-07 -1.2639057e-07 -3.403251e-07 -379.09086 0 842200 -379.09086 -379.09086 -2.518124e-09 -2.769696e-08 1.8613838e-08 1.5287494e-09 -379.09086 0 842220 -379.09086 -379.09086 -8.2101683e-09 -9.7016428e-09 -5.5823727e-09 -9.3464895e-09 -379.09086 0 Loop time of 1.2961 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.090822244 -379.090862156 -379.090862156 Force two-norm initial, final = 0.0922803 1.60844e-11 Force max component initial, final = 0.0720591 8.4957e-12 Final line search alpha, max atom move = 1 8.4957e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 86.28 Neigh | 0.017099 | 0.017099 | 0.017099 | 0.0 | 1.32 Comm | 0.037255 | 0.037255 | 0.037255 | 0.0 | 2.87 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.09 Other | | 0.122 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842220 -379.10731 -379.10731 61.849701 268.87673 51.05541 -134.38303 -379.10731 0 842300 -379.10742 -379.10742 -0.79814519 0.3418435 -0.12501817 -2.6112609 -379.10742 0 842400 -379.10743 -379.10743 0.14378996 0.69217141 0.56936037 -0.83016191 -379.10743 0 842500 -379.10743 -379.10743 0.42793705 0.084942768 0.28319115 0.91567722 -379.10743 0 842600 -379.10743 -379.10743 -0.00044863568 0.04811074 0.065204747 -0.11466139 -379.10743 0 842700 -379.10743 -379.10743 -0.00015048435 -0.00013342881 -0.00010394569 -0.00021407855 -379.10743 0 842800 -379.10743 -379.10743 -4.3547428e-08 -7.9662374e-08 -2.2100443e-08 -2.8879468e-08 -379.10743 0 842900 -379.10743 -379.10743 9.9468866e-09 2.5637845e-08 -1.4141677e-09 5.6169827e-09 -379.10743 0 842955 -379.10743 -379.10743 -1.260302e-09 7.848865e-10 -1.3953279e-09 -3.1704647e-09 -379.10743 0 Loop time of 0.910615 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.107308116 -379.107428729 -379.107428729 Force two-norm initial, final = 0.267484 3.54105e-12 Force max component initial, final = 0.235445 2.77663e-12 Final line search alpha, max atom move = 1 2.77663e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77012 | 0.77012 | 0.77012 | 0.0 | 84.57 Neigh | 0.028718 | 0.028718 | 0.028718 | 0.0 | 3.15 Comm | 0.026725 | 0.026725 | 0.026725 | 0.0 | 2.93 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.10 Other | | 0.08395 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842955 -379.1456 -379.1456 106.76376 521.89331 133.56176 -335.16379 -379.1456 0 843000 -379.14607 -379.14607 2.6412531 17.364106 -19.514043 10.073697 -379.14607 0 843100 -379.14613 -379.14613 -12.993055 -10.623311 -16.089323 -12.266532 -379.14613 0 843200 -379.14614 -379.14614 -0.41098573 -1.2823015 -0.32862813 0.37797246 -379.14614 0 843300 -379.14614 -379.14614 0.013522379 0.061019074 0.0041879924 -0.02463993 -379.14614 0 843400 -379.14614 -379.14614 -7.9311424e-05 -5.4745614e-05 0.00094372966 -0.0011269183 -379.14614 0 843500 -379.14614 -379.14614 -4.8119702e-08 5.3807909e-08 -2.0033281e-09 -1.9616369e-07 -379.14614 0 843600 -379.14614 -379.14614 3.7488674e-10 1.6187562e-09 -4.5787141e-09 4.0846181e-09 -379.14614 0 843680 -379.14614 -379.14614 -1.883069e-09 -1.1984493e-09 -2.690031e-09 -1.7607266e-09 -379.14614 0 Loop time of 0.927709 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.145600417 -379.14613592 -379.14613592 Force two-norm initial, final = 0.556679 3.44205e-12 Force max component initial, final = 0.457004 2.35552e-12 Final line search alpha, max atom move = 1 2.35552e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76511 | 0.76511 | 0.76511 | 0.0 | 82.47 Neigh | 0.049721 | 0.049721 | 0.049721 | 0.0 | 5.36 Comm | 0.02812 | 0.02812 | 0.02812 | 0.0 | 3.03 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.09 Other | | 0.08373 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 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 : 843680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843680 -379.20467 -379.20467 49.482379 530.98282 183.43984 -565.97552 -379.20467 0 843700 -379.20579 -379.20579 14.986631 57.15538 -7.6765078 -4.5189805 -379.20579 0 843800 -379.20628 -379.20628 -4.6331639 -7.9283641 -5.23983 -0.73129769 -379.20628 0 843900 -379.20629 -379.20629 -9.1665301 -5.5724489 -11.238962 -10.68818 -379.20629 0 844000 -379.20629 -379.20629 -3.3498789 -1.8424918 -5.9703035 -2.2368414 -379.20629 0 844100 -379.2063 -379.2063 -0.19732978 -0.18141972 -0.1423028 -0.26826682 -379.2063 0 844200 -379.2063 -379.2063 0.005037536 0.0075836122 -0.0019399052 0.009468901 -379.2063 0 844300 -379.2063 -379.2063 -0.0054805599 -0.0055250195 -0.0013995838 -0.0095170764 -379.2063 0 844400 -379.2063 -379.2063 -8.685328e-05 -0.00024413183 -0.00025876951 0.0002423415 -379.2063 0 844500 -379.2063 -379.2063 -1.9433057e-09 4.9734315e-09 8.5540464e-09 -1.9357395e-08 -379.2063 0 844570 -379.2063 -379.2063 6.4384594e-08 1.054018e-07 1.8687359e-08 6.9064623e-08 -379.2063 0 Loop time of 1.17702 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.204668286 -379.206295211 -379.206295211 Force two-norm initial, final = 0.701592 1.13651e-10 Force max component initial, final = 0.49559 9.2249e-11 Final line search alpha, max atom move = 1 9.2249e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95951 | 0.95951 | 0.95951 | 0.0 | 81.52 Neigh | 0.074086 | 0.074086 | 0.074086 | 0.0 | 6.29 Comm | 0.036618 | 0.036618 | 0.036618 | 0.0 | 3.11 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.09 Other | | 0.1055 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844570 -379.28777 -379.28777 -128.74815 245.04375 196.09208 -827.38029 -379.28777 0 844600 -379.29116 -379.29116 8.4112719 113.47595 -16.020035 -72.222104 -379.29116 0 844700 -379.29169 -379.29169 5.1442103 0.68700348 5.8757114 8.8699162 -379.29169 0 844800 -379.29171 -379.29171 0.28801217 0.94036511 -4.4529596 4.3766311 -379.29171 0 844900 -379.29171 -379.29171 4.2711863 4.333599 4.478483 4.0014769 -379.29171 0 845000 -379.29171 -379.29171 0.10081761 0.099382573 -0.78314164 0.98621188 -379.29171 0 845100 -379.29171 -379.29171 -0.050909408 -0.045829464 -0.043016866 -0.063881895 -379.29171 0 845200 -379.29171 -379.29171 0.0005437636 0.00082412572 0.00044168002 0.00036548506 -379.29171 0 845300 -379.29171 -379.29171 -1.9359282e-06 -1.9838989e-06 -4.9901595e-07 -3.3248699e-06 -379.29171 0 845400 -379.29171 -379.29171 7.1067161e-08 8.2117916e-08 1.2352535e-07 7.5582167e-09 -379.29171 0 845485 -379.29171 -379.29171 1.6261799e-09 7.0068614e-10 9.8459406e-10 3.1932595e-09 -379.29171 0 Loop time of 1.14789 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.287767691 -379.291713517 -379.291713517 Force two-norm initial, final = 0.784466 3.37829e-12 Force max component initial, final = 0.724356 2.7964e-12 Final line search alpha, max atom move = 1 2.7964e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95022 | 0.95022 | 0.95022 | 0.0 | 82.78 Neigh | 0.058414 | 0.058414 | 0.058414 | 0.0 | 5.09 Comm | 0.034681 | 0.034681 | 0.034681 | 0.0 | 3.02 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.09 Other | | 0.1033 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 845485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845485 -379.40177 -379.40177 -258.58793 42.747705 166.5923 -985.10378 -379.40177 0 845500 -379.40573 -379.40573 -15.089626 46.371423 -93.924347 2.2840449 -379.40573 0 845600 -379.40753 -379.40753 -22.054087 -1.5437084 -21.515136 -43.103416 -379.40753 0 845700 -379.40759 -379.40759 -0.55554064 -2.0270777 6.0530215 -5.6925658 -379.40759 0 845800 -379.40759 -379.40759 -0.76012652 -1.1845323 -0.92932437 -0.16652291 -379.40759 0 845900 -379.40759 -379.40759 0.023634188 -0.08669159 -0.0038361001 0.16143026 -379.40759 0 846000 -379.40759 -379.40759 -0.00034495771 0.0014168811 -0.0026283228 0.00017656861 -379.40759 0 846100 -379.40759 -379.40759 -0.00031489397 -0.00046341621 -0.00032941038 -0.00015185534 -379.40759 0 846200 -379.40759 -379.40759 0.00022514975 0.00035060384 0.00022759331 9.7252094e-05 -379.40759 0 846300 -379.40759 -379.40759 1.1774496e-07 -6.3748815e-07 1.519735e-07 8.3874952e-07 -379.40759 0 846400 -379.40759 -379.40759 2.6027455e-09 -9.9345278e-09 1.0784853e-08 6.9579109e-09 -379.40759 0 846407 -379.40759 -379.40759 9.1851962e-09 7.9685466e-09 5.8861533e-09 1.3700889e-08 -379.40759 0 Loop time of 1.1772 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.40176731 -379.407587864 -379.407587864 Force two-norm initial, final = 0.892316 1.53215e-11 Force max component initial, final = 0.862071 1.1992e-11 Final line search alpha, max atom move = 1 1.1992e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96643 | 0.96643 | 0.96643 | 0.0 | 82.10 Neigh | 0.068198 | 0.068198 | 0.068198 | 0.0 | 5.79 Comm | 0.035889 | 0.035889 | 0.035889 | 0.0 | 3.05 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.09 Other | | 0.1054 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 113 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 : 846407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846407 -379.54665 -379.54665 -297.96415 39.151848 75.534225 -1008.5785 -379.54665 0 846500 -379.55277 -379.55277 4.8308698 -2.5897602 6.1260762 10.956293 -379.55277 0 846600 -379.5529 -379.5529 -0.07799254 0.36513496 0.24161199 -0.84072457 -379.5529 0 846700 -379.5529 -379.5529 -0.027891862 -0.024435557 -0.073411633 0.014171602 -379.5529 0 846800 -379.5529 -379.5529 -0.0012099884 -0.0055804796 -0.006750699 0.0087012133 -379.5529 0 846865 -379.5529 -379.5529 5.1861876e-06 0.00030918459 -0.00018705412 -0.0001065719 -379.5529 0 Loop time of 0.626702 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.546645999 -379.552897266 -379.552897266 Force two-norm initial, final = 0.910231 3.39436e-07 Force max component initial, final = 0.882152 2.70275e-07 Final line search alpha, max atom move = 1 2.70275e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48477 | 0.48477 | 0.48477 | 0.0 | 77.35 Neigh | 0.068504 | 0.068504 | 0.068504 | 0.0 | 10.93 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 3.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.05258 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 117 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 : 846865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846865 -379.71536 -379.71536 -285.07532 138.89828 -31.569887 -962.55434 -379.71536 0 846900 -379.72078 -379.72078 -39.527302 10.326031 -125.96135 -2.9465867 -379.72078 0 847000 -379.72136 -379.72136 -6.9224512 0.32693901 -8.6459336 -12.448359 -379.72136 0 847100 -379.72137 -379.72137 -1.546827 -0.35333652 3.5296163 -7.8167607 -379.72137 0 847200 -379.72137 -379.72137 0.28747652 0.2561656 -0.45507402 1.061338 -379.72137 0 847300 -379.72137 -379.72137 0.64489806 0.62579106 0.6203568 0.68854633 -379.72137 0 847400 -379.72137 -379.72137 0.048488001 -0.0024481749 0.070742804 0.077169373 -379.72137 0 847500 -379.72137 -379.72137 0.018191147 -0.26297274 0.090143056 0.22740313 -379.72137 0 847600 -379.72137 -379.72137 0.0046672476 0.0019515305 0.00098197581 0.011068237 -379.72137 0 847700 -379.72137 -379.72137 -0.00015352298 4.007741e-05 -0.00037576798 -0.00012487838 -379.72137 0 847791 -379.72137 -379.72137 -1.8838919e-06 -2.1475109e-06 -1.3347787e-06 -2.169386e-06 -379.72137 0 Loop time of 1.13513 on 1 procs for 926 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.715361389 -379.721373375 -379.721373375 Force two-norm initial, final = 0.882675 2.97016e-09 Force max component initial, final = 0.841499 1.89676e-09 Final line search alpha, max atom move = 1 1.89676e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95491 | 0.95491 | 0.95491 | 0.0 | 84.12 Neigh | 0.042881 | 0.042881 | 0.042881 | 0.0 | 3.78 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 2.94 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.10 Other | | 0.1026 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 847791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847791 -379.89785 -379.89785 -227.36773 284.51203 -66.287981 -900.32724 -379.89785 0 847800 -379.90205 -379.90205 -63.059925 -33.261826 -109.55053 -46.367423 -379.90205 0 847900 -379.90325 -379.90325 -0.28576761 0.21796566 5.5750442 -6.6503127 -379.90325 0 848000 -379.90326 -379.90326 -1.0606146 -3.9476318 0.8365023 -0.070714341 -379.90326 0 848100 -379.90326 -379.90326 0.040334601 0.096402814 0.01473652 0.0098644704 -379.90326 0 848179 -379.90326 -379.90326 0.014862417 -0.0081792504 -0.050205825 0.10297233 -379.90326 0 Loop time of 0.515636 on 1 procs for 388 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.89784779 -379.903259649 -379.903259649 Force two-norm initial, final = 0.861812 0.000101853 Force max component initial, final = 0.786801 9.00026e-05 Final line search alpha, max atom move = 1 9.00026e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41561 | 0.41561 | 0.41561 | 0.0 | 80.60 Neigh | 0.038863 | 0.038863 | 0.038863 | 0.0 | 7.54 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.08 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Other | | 0.04476 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848179 -380.08233 -380.08233 -171.36831 406.03565 -23.129351 -897.01122 -380.08233 0 848200 -380.08675 -380.08675 16.150905 -31.217924 22.567244 57.103393 -380.08675 0 848300 -380.08718 -380.08718 -31.907834 -24.84395 -25.570739 -45.308813 -380.08718 0 848400 -380.0872 -380.0872 1.573624 1.750746 3.0257643 -0.055638311 -380.0872 0 848500 -380.0872 -380.0872 0.29527571 0.2911939 0.41288208 0.18175115 -380.0872 0 848600 -380.0872 -380.0872 -0.0018193958 -0.022528014 -0.019060479 0.036130306 -380.0872 0 848700 -380.0872 -380.0872 0.00023748386 0.0020494437 0.0020029274 -0.0033399195 -380.0872 0 848800 -380.0872 -380.0872 7.2332521e-06 -4.1326404e-06 4.0691535e-05 -1.4859138e-05 -380.0872 0 848900 -380.0872 -380.0872 2.0168362e-06 3.7701654e-06 3.7155409e-06 -1.4351975e-06 -380.0872 0 848959 -380.0872 -380.0872 -1.0910263e-10 -8.9464531e-11 1.5799468e-09 -1.8177902e-09 -380.0872 0 Loop time of 1.017 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.082330753 -380.08719947 -380.08719947 Force two-norm initial, final = 0.891658 1.07894e-11 Force max component initial, final = 0.783698 2.30435e-12 Final line search alpha, max atom move = 1 2.30435e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81915 | 0.81915 | 0.81915 | 0.0 | 80.55 Neigh | 0.07641 | 0.07641 | 0.07641 | 0.0 | 7.51 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 3.10 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.09 Other | | 0.08878 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 848959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848959 -380.25806 -380.25806 -164.71168 419.93227 57.631808 -971.69911 -380.25806 0 849000 -380.26231 -380.26231 -162.13747 -171.54253 -200.11035 -114.75952 -380.26231 0 849100 -380.26247 -380.26247 -1.028127 5.5680959 -3.8136091 -4.8388679 -380.26247 0 849200 -380.26247 -380.26247 2.4330612 5.3386962 1.9706463 -0.010158824 -380.26247 0 849300 -380.26247 -380.26247 -0.36046706 -0.39082007 -0.49585501 -0.19472609 -380.26247 0 849400 -380.26247 -380.26247 0.10688841 0.14974609 0.13926162 0.031657523 -380.26247 0 849500 -380.26247 -380.26247 0.0032792734 0.0041202138 0.0033469727 0.0023706336 -380.26247 0 849600 -380.26247 -380.26247 5.1145792e-05 5.8890813e-05 4.5317393e-05 4.922917e-05 -380.26247 0 849700 -380.26247 -380.26247 5.0207808e-09 1.1539793e-08 -1.5390665e-08 1.8913214e-08 -380.26247 0 849794 -380.26247 -380.26247 -6.1763731e-08 -8.6278276e-08 -5.2987138e-08 -4.6025778e-08 -380.26247 0 Loop time of 1.05942 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258062961 -380.262473119 -380.262473119 Force two-norm initial, final = 0.950959 9.83207e-11 Force max component initial, final = 0.848804 7.5325e-11 Final line search alpha, max atom move = 1 7.5325e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88924 | 0.88924 | 0.88924 | 0.0 | 83.94 Neigh | 0.042203 | 0.042203 | 0.042203 | 0.0 | 3.98 Comm | 0.031215 | 0.031215 | 0.031215 | 0.0 | 2.95 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.09 Other | | 0.09556 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 849794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849794 -380.41603 -380.41603 -217.49076 233.52593 105.07858 -991.0768 -380.41603 0 849800 -380.41838 -380.41838 94.102923 42.615959 74.672998 165.01981 -380.41838 0 849900 -380.41947 -380.41947 39.936434 27.029669 -10.233248 103.01288 -380.41947 0 850000 -380.41949 -380.41949 0.57878097 -0.058788111 0.33824717 1.4568838 -380.41949 0 850100 -380.41949 -380.41949 -0.047687229 -0.024573323 0.14011085 -0.25859921 -380.41949 0 850200 -380.41949 -380.41949 0.0019987375 -0.016465559 0.0026798089 0.019781963 -380.41949 0 850300 -380.41949 -380.41949 -0.0036600813 -0.0012670503 0.0060042177 -0.015717411 -380.41949 0 850400 -380.41949 -380.41949 -3.6595056e-07 7.4519306e-07 -3.2642446e-06 1.4211998e-06 -380.41949 0 850500 -380.41949 -380.41949 -5.053107e-08 7.6441964e-09 -8.5149703e-08 -7.4087704e-08 -380.41949 0 850600 -380.41949 -380.41949 4.3745154e-08 4.1539532e-08 5.654065e-08 3.3155281e-08 -380.41949 0 850700 -380.41949 -380.41949 -1.465963e-09 -3.96969e-09 -2.9591878e-09 2.5309888e-09 -380.41949 0 850706 -380.41949 -380.41949 3.3186221e-09 2.1044343e-09 2.5901808e-09 5.2612514e-09 -380.41949 0 Loop time of 1.1394 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416026784 -380.419490886 -380.419490886 Force two-norm initial, final = 0.913568 6.20117e-12 Force max component initial, final = 0.865616 4.59683e-12 Final line search alpha, max atom move = 1 4.59683e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94165 | 0.94165 | 0.94165 | 0.0 | 82.64 Neigh | 0.062397 | 0.062397 | 0.062397 | 0.0 | 5.48 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 3.00 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.09 Other | | 0.09993 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 850706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850706 -380.5491 -380.5491 -318.56427 -158.91979 83.949599 -880.72263 -380.5491 0 850800 -380.55128 -380.55128 -1.046125 -3.6782752 7.6305551 -7.0906548 -380.55128 0 850900 -380.55129 -380.55129 -1.9415915 -3.0482965 0.34197137 -3.1184492 -380.55129 0 851000 -380.55129 -380.55129 -0.47590146 -1.0284236 -1.3977905 0.99850968 -380.55129 0 851100 -380.55129 -380.55129 0.073537051 0.13435781 -0.05099399 0.13724733 -380.55129 0 851200 -380.55129 -380.55129 0.00042607298 -0.0037945083 0.003134977 0.0019377502 -380.55129 0 851300 -380.55129 -380.55129 2.8848611e-05 3.0661189e-05 2.197708e-05 3.3907565e-05 -380.55129 0 851400 -380.55129 -380.55129 5.1095697e-08 8.9272673e-08 4.248197e-08 2.1532448e-08 -380.55129 0 851500 -380.55129 -380.55129 -1.9877315e-08 -2.0212853e-08 -2.5851873e-08 -1.3567218e-08 -380.55129 0 851513 -380.55129 -380.55129 7.5353657e-10 5.2854903e-10 1.1025535e-09 6.2950714e-10 -380.55129 0 Loop time of 0.988478 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.549096098 -380.551288076 -380.551288076 Force two-norm initial, final = 0.798827 1.90092e-12 Force max component initial, final = 0.769123 9.62511e-13 Final line search alpha, max atom move = 1 9.62511e-13 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83628 | 0.83628 | 0.83628 | 0.0 | 84.60 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 3.37 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.90 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.09 Other | | 0.08911 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851513 -380.65266 -380.65266 -357.27784 -478.84492 98.909695 -691.89829 -380.65266 0 851600 -380.65387 -380.65387 -6.0225525 -5.1193516 -11.079343 -1.868963 -380.65387 0 851700 -380.65387 -380.65387 0.016304002 -0.57174432 1.6073536 -0.98669723 -380.65387 0 851800 -380.65387 -380.65387 0.78875948 1.0490379 0.68093871 0.63630178 -380.65387 0 851900 -380.65387 -380.65387 -0.13097343 0.74845349 -0.25171129 -0.88966249 -380.65387 0 852000 -380.65387 -380.65387 -0.00023819362 -0.00065234293 -0.0031921344 0.0031298964 -380.65387 0 852100 -380.65387 -380.65387 0.00073849764 0.00058360896 0.002329543 -0.00069765909 -380.65387 0 852168 -380.65387 -380.65387 1.0298862e-05 -2.9839073e-05 1.9406611e-05 4.1329048e-05 -380.65387 0 Loop time of 0.826808 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.652664549 -380.65387295 -380.65387295 Force two-norm initial, final = 0.74681 4.95465e-08 Force max component initial, final = 0.604105 3.60859e-08 Final line search alpha, max atom move = 1 3.60859e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69681 | 0.69681 | 0.69681 | 0.0 | 84.28 Neigh | 0.030014 | 0.030014 | 0.030014 | 0.0 | 3.63 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 2.91 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.07502 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 852168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852168 -380.72517 -380.72517 -331.04946 -650.89796 161.02549 -503.2759 -380.72517 0 852200 -380.72578 -380.72578 4.8154605 4.6307696 -3.0073847 12.822996 -380.72578 0 852300 -380.72585 -380.72585 -0.37792576 0.27473339 0.45125096 -1.8597616 -380.72585 0 852400 -380.72585 -380.72585 -0.41351933 0.082416655 -1.1890341 -0.13394049 -380.72585 0 852500 -380.72585 -380.72585 -1.0526702 -0.75344646 -0.74425816 -1.6603059 -380.72585 0 852600 -380.72585 -380.72585 0.04396057 0.061989847 0.085314732 -0.015422869 -380.72585 0 852700 -380.72585 -380.72585 2.3068944e-05 1.640475e-05 2.0093886e-05 3.2708194e-05 -380.72585 0 852800 -380.72585 -380.72585 -1.038968e-06 -1.0862034e-06 -1.0872524e-06 -9.4344803e-07 -380.72585 0 852869 -380.72585 -380.72585 3.5263163e-09 1.3005921e-08 1.2312572e-09 -3.6582288e-09 -380.72585 0 Loop time of 0.896145 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.725168802 -380.725849241 -380.725849241 Force two-norm initial, final = 0.734828 1.39502e-11 Force max component initial, final = 0.568175 1.13543e-11 Final line search alpha, max atom move = 1 1.13543e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75227 | 0.75227 | 0.75227 | 0.0 | 83.94 Neigh | 0.036149 | 0.036149 | 0.036149 | 0.0 | 4.03 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 2.92 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.08061 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 852869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852869 -380.7682 -380.7682 -257.49453 -700.70714 249.83144 -321.60789 -380.7682 0 852900 -380.76857 -380.76857 -10.937149 -21.783426 -0.68004014 -10.347979 -380.76857 0 853000 -380.76859 -380.76859 -0.16185554 -0.27082623 -0.73528866 0.52054826 -380.76859 0 853100 -380.76859 -380.76859 -0.030508953 -0.09104368 -0.021470717 0.020987537 -380.76859 0 853126 -380.76859 -380.76859 0.053772636 -0.0047769371 0.049020205 0.11707464 -380.76859 0 Loop time of 0.319099 on 1 procs for 257 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 = -380.768196925 -380.768593458 -380.768593458 Force two-norm initial, final = 0.708433 0.00012431 Force max component initial, final = 0.611516 0.000102164 Final line search alpha, max atom move = 1 0.000102164 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25987 | 0.25987 | 0.25987 | 0.0 | 81.44 Neigh | 0.021504 | 0.021504 | 0.021504 | 0.0 | 6.74 Comm | 0.00985 | 0.00985 | 0.00985 | 0.0 | 3.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.09 Other | | 0.02753 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853126 -380.78416 -380.78416 -114.63632 -576.68066 358.30983 -125.53814 -380.78416 0 853200 -380.78436 -380.78436 -3.2541621 -3.3175568 -3.0448793 -3.4000501 -380.78436 0 853300 -380.78436 -380.78436 -1.0338635 -1.2682873 -0.63368709 -1.1996163 -380.78436 0 853400 -380.78436 -380.78436 0.0040051097 0.0097410796 0.0058869146 -0.0036126652 -380.78436 0 853417 -380.78436 -380.78436 0.049851422 0.068643886 0.035408212 0.045502168 -380.78436 0 Loop time of 0.353814 on 1 procs for 291 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 = -380.784155505 -380.784363229 -380.784363229 Force two-norm initial, final = 0.602741 7.85935e-05 Force max component initial, final = 0.503186 5.99141e-05 Final line search alpha, max atom move = 1 5.99141e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30455 | 0.30455 | 0.30455 | 0.0 | 86.08 Neigh | 0.0056276 | 0.0056276 | 0.0056276 | 0.0 | 1.59 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 2.89 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.10 Other | | 0.03302 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853417 -380.77472 -380.77472 71.446159 -322.92644 468.54917 68.715742 -380.77472 0 853500 -380.77485 -380.77485 -3.2095811 -3.0722162 -1.7120118 -4.8445155 -380.77485 0 853600 -380.77486 -380.77486 -1.4225798 -1.8046232 -1.1381491 -1.3249671 -380.77486 0 853700 -380.77486 -380.77486 -0.41502656 -0.31843545 -0.41872065 -0.50792358 -380.77486 0 853752 -380.77486 -380.77486 -0.046266549 -0.080600549 -0.11977925 0.061580147 -380.77486 0 Loop time of 0.401013 on 1 procs for 335 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.774717338 -380.774855094 -380.774855094 Force two-norm initial, final = 0.500286 0.000140289 Force max component initial, final = 0.408802 0.000104477 Final line search alpha, max atom move = 1 0.000104477 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34183 | 0.34183 | 0.34183 | 0.0 | 85.24 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 2.56 Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 2.87 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.10 Other | | 0.03695 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853752 -380.74185 -380.74185 248.44024 -51.294857 552.35201 244.26356 -380.74185 0 853800 -380.74206 -380.74206 -1.5419565 -0.16274303 2.7671497 -7.2302761 -380.74206 0 853900 -380.74207 -380.74207 -0.41628971 -1.6178368 -0.25260049 0.62156816 -380.74207 0 854000 -380.74207 -380.74207 -0.21797478 1.0533704 -0.95753716 -0.74975754 -380.74207 0 854100 -380.74207 -380.74207 -1.284344 -1.0596388 -1.1981776 -1.5952154 -380.74207 0 854200 -380.74207 -380.74207 8.2849616e-06 0.011208812 0.0039653341 -0.015149291 -380.74207 0 854300 -380.74207 -380.74207 3.9082304e-05 0.00038461119 0.00028466167 -0.00055202595 -380.74207 0 854400 -380.74207 -380.74207 4.0326456e-07 4.4130839e-05 1.6071307e-05 -5.8992353e-05 -380.74207 0 854500 -380.74207 -380.74207 -9.9071258e-09 -1.2125489e-07 1.0876135e-07 -1.7227833e-08 -380.74207 0 854600 -380.74207 -380.74207 -1.3141158e-08 -1.6720569e-09 -1.2156792e-08 -2.5594624e-08 -380.74207 0 854614 -380.74207 -380.74207 -7.4245592e-10 1.1590934e-09 -2.7192734e-09 -6.671878e-10 -380.74207 0 Loop time of 1.06512 on 1 procs for 862 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 = -380.7418538 -380.742071383 -380.742071383 Force two-norm initial, final = 0.529858 3.31928e-12 Force max component initial, final = 0.481943 2.37236e-12 Final line search alpha, max atom move = 1 2.37236e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91841 | 0.91841 | 0.91841 | 0.0 | 86.23 Neigh | 0.015225 | 0.015225 | 0.015225 | 0.0 | 1.43 Comm | 0.030442 | 0.030442 | 0.030442 | 0.0 | 2.86 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.10 Other | | 0.09977 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854614 -380.68998 -380.68998 377.64054 140.21265 581.60476 411.1042 -380.68998 0 854700 -380.69049 -380.69049 17.351034 25.9214 13.067878 13.063825 -380.69049 0 854800 -380.6905 -380.6905 -1.3613079 -3.5125763 -0.24726872 -0.32407853 -380.6905 0 854900 -380.6905 -380.6905 -0.019076962 -0.046275153 0.041929662 -0.052885393 -380.6905 0 855000 -380.6905 -380.6905 -0.0080132517 -0.036817069 -0.072562037 0.085339351 -380.6905 0 855100 -380.6905 -380.6905 -1.6462179e-05 9.846346e-05 2.2175911e-05 -0.00017002591 -380.6905 0 855200 -380.6905 -380.6905 2.1173809e-11 5.3620658e-09 -4.067933e-09 -1.2306114e-09 -380.6905 0 855215 -380.6905 -380.6905 -4.8228448e-09 -1.2146365e-08 -1.4017679e-09 -9.2040092e-10 -380.6905 0 Loop time of 0.691362 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.689980087 -380.690495429 -380.690495429 Force two-norm initial, final = 0.636606 1.4142e-11 Force max component initial, final = 0.507555 1.06036e-11 Final line search alpha, max atom move = 1 1.06036e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58937 | 0.58937 | 0.58937 | 0.0 | 85.25 Neigh | 0.019494 | 0.019494 | 0.019494 | 0.0 | 2.82 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 2.90 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.06175 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855215 -380.62747 -380.62747 412.06345 144.46608 537.70779 554.01649 -380.62747 0 855300 -380.62856 -380.62856 0.53364409 14.153535 -3.1893296 -9.3632728 -380.62856 0 855400 -380.62857 -380.62857 1.0877118 0.99103402 1.2808173 0.99128416 -380.62857 0 855500 -380.62857 -380.62857 -0.4742416 -0.6346948 -0.5762992 -0.21173079 -380.62857 0 855600 -380.62857 -380.62857 -0.001126699 -0.035412549 0.10739167 -0.075359223 -380.62857 0 855700 -380.62857 -380.62857 -4.6160163e-05 -0.00018741278 0.00024815627 -0.00019922397 -380.62857 0 855800 -380.62857 -380.62857 -4.8887662e-05 -0.00010464608 4.4962236e-06 -4.6513131e-05 -380.62857 0 855900 -380.62857 -380.62857 -2.7473899e-07 2.3112904e-07 -1.3935638e-06 3.3821775e-07 -380.62857 0 856000 -380.62857 -380.62857 -3.6368842e-09 -6.9547213e-09 -3.6580975e-09 -2.9783395e-10 -380.62857 0 856008 -380.62857 -380.62857 2.2398099e-08 -3.8903393e-10 9.7551531e-09 5.7828179e-08 -380.62857 0 Loop time of 1.01982 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.627474709 -380.628569976 -380.628569976 Force two-norm initial, final = 0.692846 5.17064e-11 Force max component initial, final = 0.483608 5.04842e-11 Final line search alpha, max atom move = 1 5.04842e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85477 | 0.85477 | 0.85477 | 0.0 | 83.82 Neigh | 0.04031 | 0.04031 | 0.04031 | 0.0 | 3.95 Comm | 0.03021 | 0.03021 | 0.03021 | 0.0 | 2.96 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.10 Other | | 0.09335 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 856008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856008 -380.56293 -380.56293 250.83582 -215.65808 425.31114 542.8544 -380.56293 0 856100 -380.56411 -380.56411 -10.401236 -1.5459356 -14.827795 -14.829976 -380.56411 0 856200 -380.56412 -380.56412 -0.023613941 -0.83292775 0.11763662 0.64444931 -380.56412 0 856300 -380.56412 -380.56412 -0.023028664 -0.063982927 -0.26134544 0.25624237 -380.56412 0 856400 -380.56412 -380.56412 0.00090299868 -0.0062355298 0.0058301074 0.0031144184 -380.56412 0 856500 -380.56412 -380.56412 6.4283514e-06 1.1123979e-05 1.7745876e-06 6.3864877e-06 -380.56412 0 856600 -380.56412 -380.56412 1.2435826e-07 8.8732754e-08 1.3241789e-07 1.5192413e-07 -380.56412 0 856700 -380.56412 -380.56412 3.5270725e-09 2.5488083e-09 5.4184946e-09 2.6139147e-09 -380.56412 0 856714 -380.56412 -380.56412 4.6581546e-10 -1.2097934e-09 3.8105077e-09 -1.2032679e-09 -380.56412 0 Loop time of 0.878501 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.56292649 -380.564116561 -380.564116561 Force two-norm initial, final = 0.63899 4.7259e-12 Force max component initial, final = 0.474008 3.32732e-12 Final line search alpha, max atom move = 1 3.32732e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73407 | 0.73407 | 0.73407 | 0.0 | 83.56 Neigh | 0.036918 | 0.036918 | 0.036918 | 0.0 | 4.20 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 3.00 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.09 Other | | 0.08014 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 856714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856714 -380.50038 -380.50038 68.540286 -536.90281 302.16297 440.36069 -380.50038 0 856800 -380.50125 -380.50125 -0.98946475 7.9466385 -5.6455867 -5.2694461 -380.50125 0 856900 -380.50126 -380.50126 1.3118963 0.25364771 1.9611606 1.7208807 -380.50126 0 857000 -380.50126 -380.50126 0.39091637 0.24095314 0.45900649 0.47278948 -380.50126 0 857100 -380.50126 -380.50126 0.0087459712 -0.0026698187 0.023446058 0.0054616749 -380.50126 0 857200 -380.50126 -380.50126 0.00042765374 0.00045188903 0.00035900448 0.00047206771 -380.50126 0 857275 -380.50126 -380.50126 -3.4607602e-06 -6.14881e-06 1.3909201e-06 -5.6243906e-06 -380.50126 0 Loop time of 0.678436 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 = -380.500381987 -380.501260233 -380.501260233 Force two-norm initial, final = 0.665992 2.06949e-08 Force max component initial, final = 0.468905 5.37257e-09 Final line search alpha, max atom move = 1 5.37257e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56344 | 0.56344 | 0.56344 | 0.0 | 83.05 Neigh | 0.03346 | 0.03346 | 0.03346 | 0.0 | 4.93 Comm | 0.020229 | 0.020229 | 0.020229 | 0.0 | 2.98 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.06054 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857275 -380.4479 -380.4479 16.313333 -494.74753 195.50995 348.17757 -380.4479 0 857300 -380.44838 -380.44838 -0.12888838 0.11406411 19.156042 -19.656771 -380.44838 0 857400 -380.44846 -380.44846 7.0749583 5.7697482 5.1497284 10.305398 -380.44846 0 857500 -380.44846 -380.44846 -1.038145 -4.1391262 -0.32804448 1.3527356 -380.44846 0 857600 -380.44846 -380.44846 2.7053518 3.2928548 2.0359962 2.7872042 -380.44846 0 857700 -380.44847 -380.44847 0.23934433 0.085257008 0.31071508 0.32206091 -380.44847 0 857800 -380.44847 -380.44847 0.00080504727 -0.002974865 0.0025403131 0.0028496937 -380.44847 0 857900 -380.44847 -380.44847 0.0001470614 0.00028030839 0.00034935062 -0.00018847483 -380.44847 0 858000 -380.44847 -380.44847 -9.0180633e-05 -6.1266552e-05 -6.4782599e-05 -0.00014449275 -380.44847 0 858100 -380.44847 -380.44847 5.6705346e-07 5.047561e-07 4.0646298e-07 7.8994131e-07 -380.44847 0 858198 -380.44847 -380.44847 -2.3295586e-09 -7.3294289e-09 -9.5631277e-10 1.2970659e-09 -380.44847 0 Loop time of 1.12281 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.447896322 -380.448465342 -380.448465342 Force two-norm initial, final = 0.558456 7.05879e-12 Force max component initial, final = 0.432125 6.40407e-12 Final line search alpha, max atom move = 1 6.40407e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95291 | 0.95291 | 0.95291 | 0.0 | 84.87 Neigh | 0.03148 | 0.03148 | 0.03148 | 0.0 | 2.80 Comm | 0.032989 | 0.032989 | 0.032989 | 0.0 | 2.94 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.10 Other | | 0.1041 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858198 -380.41548 -380.41548 6.9433864 -290.95695 86.761702 225.0254 -380.41548 0 858200 -380.41553 -380.41553 29.311487 29.99576 27.117739 30.820963 -380.41553 0 858300 -380.41571 -380.41571 0.4057572 1.4595344 -1.8785848 1.636322 -380.41571 0 858400 -380.41571 -380.41571 -0.80684391 0.10238133 -0.41915335 -2.1037597 -380.41571 0 858500 -380.41571 -380.41571 -0.52500178 -0.65848694 -0.60719969 -0.3093187 -380.41571 0 858600 -380.41571 -380.41571 0.00043114883 -0.0066238787 -0.002860066 0.010777391 -380.41571 0 858700 -380.41571 -380.41571 4.276597e-05 4.3402762e-05 4.1074749e-05 4.3820399e-05 -380.41571 0 858800 -380.41571 -380.41571 1.0432618e-06 1.6747967e-06 1.4496925e-06 5.2962071e-09 -380.41571 0 858900 -380.41571 -380.41571 1.0220486e-07 6.3339293e-08 1.512311e-07 9.2044196e-08 -380.41571 0 858921 -380.41571 -380.41571 -8.2075413e-09 -1.0677132e-08 -6.9269045e-09 -7.0185874e-09 -380.41571 0 Loop time of 0.863571 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.415481136 -380.415707521 -380.415707521 Force two-norm initial, final = 0.331953 1.63365e-11 Force max component initial, final = 0.254142 9.32813e-12 Final line search alpha, max atom move = 1 9.32813e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72029 | 0.72029 | 0.72029 | 0.0 | 83.41 Neigh | 0.038369 | 0.038369 | 0.038369 | 0.0 | 4.44 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 3.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.10 Other | | 0.07771 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 70 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 : 858921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858921 -380.40915 -380.40915 -5.8700358 -46.02671 -27.580425 55.997027 -380.40915 0 859000 -380.40917 -380.40917 -2.2263491 -2.2651159 -3.7919981 -0.62193334 -380.40917 0 859100 -380.40918 -380.40918 -0.9191017 1.8946612 -2.0195832 -2.6323831 -380.40918 0 859200 -380.40918 -380.40918 -0.10915022 -0.49991841 0.5011459 -0.32867814 -380.40918 0 859300 -380.40918 -380.40918 0.033614418 0.030315482 0.22787478 -0.15734701 -380.40918 0 859400 -380.40918 -380.40918 -0.00097797599 -0.0010756705 -0.0006268119 -0.0012314456 -380.40918 0 859500 -380.40918 -380.40918 -5.929819e-07 2.6576849e-06 -1.1538369e-06 -3.2827937e-06 -380.40918 0 859600 -380.40918 -380.40918 -2.2584393e-09 7.429297e-09 -1.7910771e-08 3.7061559e-09 -380.40918 0 859700 -380.40918 -380.40918 -1.4110561e-08 -1.1719535e-09 -2.8755784e-08 -1.2403944e-08 -380.40918 0 859736 -380.40918 -380.40918 4.8527908e-10 -1.0023458e-09 1.3645714e-09 1.0936117e-09 -380.40918 0 Loop time of 1.00834 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409145971 -380.409178581 -380.409178581 Force two-norm initial, final = 0.0690926 2.82099e-12 Force max component initial, final = 0.0489135 1.19198e-12 Final line search alpha, max atom move = 1 1.19198e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84749 | 0.84749 | 0.84749 | 0.0 | 84.05 Neigh | 0.036185 | 0.036185 | 0.036185 | 0.0 | 3.59 Comm | 0.030119 | 0.030119 | 0.030119 | 0.0 | 2.99 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.09 Other | | 0.0934 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859736 -380.42905 -380.42905 -33.654951 191.58666 -144.31439 -148.23711 -380.42905 0 859800 -380.42921 -380.42921 -8.4689557 -2.6480045 -3.2796929 -19.47917 -380.42921 0 859900 -380.42922 -380.42922 2.8200693 -0.69447012 3.2754376 5.8792404 -380.42922 0 860000 -380.42922 -380.42922 -0.13518274 0.29761759 2.0887705 -2.7919363 -380.42922 0 860100 -380.42922 -380.42922 0.36990482 -0.0055895776 0.78470174 0.33060231 -380.42922 0 860200 -380.42922 -380.42922 -0.0043454163 -0.017080825 -0.018244263 0.02228884 -380.42922 0 860300 -380.42922 -380.42922 3.5772453e-05 0.0001281409 -9.5524786e-05 7.4701248e-05 -380.42922 0 860400 -380.42922 -380.42922 1.1772883e-05 2.1699601e-05 2.299216e-05 -9.3731132e-06 -380.42922 0 860500 -380.42922 -380.42922 7.8267816e-10 4.5646225e-09 1.7891397e-09 -4.0057277e-09 -380.42922 0 860522 -380.42922 -380.42922 1.2423615e-08 1.7170935e-08 2.2964191e-08 -2.8642823e-09 -380.42922 0 Loop time of 0.960794 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.42904841 -380.429224265 -380.429224265 Force two-norm initial, final = 0.249142 3.57085e-11 Force max component initial, final = 0.167351 2.00598e-11 Final line search alpha, max atom move = 1 2.00598e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80255 | 0.80255 | 0.80255 | 0.0 | 83.53 Neigh | 0.040533 | 0.040533 | 0.040533 | 0.0 | 4.22 Comm | 0.028879 | 0.028879 | 0.028879 | 0.0 | 3.01 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.08774 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 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 : 860522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860522 -380.47003 -380.47003 -84.779787 370.80983 -261.12981 -364.01938 -380.47003 0 860600 -380.47063 -380.47063 14.76 16.134668 2.2381693 25.907164 -380.47063 0 860700 -380.47065 -380.47065 -1.3835482 0.42369583 -1.2266108 -3.3477297 -380.47065 0 860800 -380.47065 -380.47065 0.81625596 0.72834798 0.2567002 1.4637197 -380.47065 0 860900 -380.47065 -380.47065 0.0096800912 -0.017155484 -0.02112306 0.067318818 -380.47065 0 861000 -380.47065 -380.47065 0.00020652794 -0.00040061214 -8.0076905e-06 0.0010282037 -380.47065 0 861100 -380.47065 -380.47065 0.00014670977 0.00014757439 0.00025412256 3.8432362e-05 -380.47065 0 861160 -380.47065 -380.47065 3.34263e-06 1.6324736e-06 6.9914914e-06 1.403925e-06 -380.47065 0 Loop time of 0.789334 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.470026254 -380.47065339 -380.47065339 Force two-norm initial, final = 0.512551 6.69112e-09 Force max component initial, final = 0.323888 6.10701e-09 Final line search alpha, max atom move = 1 6.10701e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6576 | 0.6576 | 0.6576 | 0.0 | 83.31 Neigh | 0.034233 | 0.034233 | 0.034233 | 0.0 | 4.34 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.07261 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861160 -380.52419 -380.52419 -206.58665 342.73817 -385.0678 -577.43032 -380.52419 0 861200 -380.52528 -380.52528 18.215243 4.9522824 17.024362 32.669085 -380.52528 0 861300 -380.5254 -380.5254 -4.8566059 -3.1490919 -14.677568 3.2568416 -380.5254 0 861400 -380.52541 -380.52541 -0.53100722 -0.35974468 -2.5619625 1.3286855 -380.52541 0 861500 -380.52541 -380.52541 -1.0155619 -0.93191511 -1.1798213 -0.93494934 -380.52541 0 861600 -380.52541 -380.52541 -0.037695669 -0.02890704 -0.038594613 -0.045585353 -380.52541 0 861700 -380.52541 -380.52541 0.00069646326 0.00084578903 0.0022340713 -0.00099047054 -380.52541 0 861749 -380.52541 -380.52541 -3.6117478e-06 -4.4049005e-06 1.468747e-05 -2.1117813e-05 -380.52541 0 Loop time of 0.767329 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524187757 -380.525412104 -380.525412104 Force two-norm initial, final = 0.683317 1.28681e-07 Force max component initial, final = 0.504315 3.31209e-08 Final line search alpha, max atom move = 1 3.31209e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6008 | 0.6008 | 0.6008 | 0.0 | 78.30 Neigh | 0.07299 | 0.07299 | 0.07299 | 0.0 | 9.51 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 3.27 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.10 Other | | 0.0675 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861749 -380.58589 -380.58589 -424.42226 -1.0979384 -523.7665 -748.40233 -380.58589 0 861800 -380.58753 -380.58753 -43.278951 -52.995488 -31.646432 -45.194933 -380.58753 0 861900 -380.5876 -380.5876 5.3346606 5.4427361 5.8297927 4.7314529 -380.5876 0 862000 -380.5876 -380.5876 -0.81657397 -2.5353688 -3.322175 3.4078219 -380.5876 0 862100 -380.5876 -380.5876 0.16141982 -0.079597388 0.3162956 0.24756124 -380.5876 0 862200 -380.5876 -380.5876 -0.19419607 0.2594064 0.08525401 -0.92724861 -380.5876 0 862300 -380.5876 -380.5876 -0.035321539 -0.12915809 -0.077672419 0.10086589 -380.5876 0 862376 -380.5876 -380.5876 -0.016136047 -0.0096464733 -0.019765345 -0.018996322 -380.5876 0 Loop time of 0.774756 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.58589345 -380.587603772 -380.587603772 Force two-norm initial, final = 0.807787 3.6153e-05 Force max component initial, final = 0.653527 1.72572e-05 Final line search alpha, max atom move = 1 1.72572e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6344 | 0.6344 | 0.6344 | 0.0 | 81.88 Neigh | 0.044831 | 0.044831 | 0.044831 | 0.0 | 5.79 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 3.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.07056 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862376 -380.64887 -380.64887 -473.36185 -122.446 -624.03439 -673.60516 -380.64887 0 862400 -380.64994 -380.64994 -7.2621052 -1.0734704 14.40456 -35.117406 -380.64994 0 862500 -380.65003 -380.65003 2.9995305 1.5570576 1.1838882 6.2576457 -380.65003 0 862600 -380.65003 -380.65003 3.6833405 2.9909916 4.3376293 3.7214005 -380.65003 0 862700 -380.65003 -380.65003 -1.1177172 -0.51571293 -0.36513116 -2.4723076 -380.65003 0 862800 -380.65003 -380.65003 -0.0015397021 -0.0010595368 -0.012974119 0.0094145494 -380.65003 0 862819 -380.65003 -380.65003 0.054307943 0.030843131 0.062741488 0.06933921 -380.65003 0 Loop time of 0.525603 on 1 procs for 443 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 = -380.648868168 -380.650029159 -380.650029159 Force two-norm initial, final = 0.815699 9.13604e-05 Force max component initial, final = 0.588038 6.05239e-05 Final line search alpha, max atom move = 1 6.05239e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43767 | 0.43767 | 0.43767 | 0.0 | 83.27 Neigh | 0.022356 | 0.022356 | 0.022356 | 0.0 | 4.25 Comm | 0.016115 | 0.016115 | 0.016115 | 0.0 | 3.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.10 Other | | 0.04882 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862819 -380.69919 -380.69919 -348.22909 50.78701 -651.84131 -443.63298 -380.69919 0 862900 -380.69967 -380.69967 -1.7759449 -2.2054731 -2.7416869 -0.38067474 -380.69967 0 863000 -380.69967 -380.69967 -4.2896786 -7.835833 -2.9054416 -2.1277611 -380.69967 0 863100 -380.69967 -380.69967 -0.27871938 -0.25195498 0.0019555102 -0.58615866 -380.69967 0 863200 -380.69967 -380.69967 0.035867612 -0.17299555 0.19511068 0.085487702 -380.69967 0 863300 -380.69967 -380.69967 0.0001310106 0.00022996228 3.0132546e-05 0.00013293697 -380.69967 0 863400 -380.69967 -380.69967 6.4443235e-09 1.2465895e-08 2.7725066e-09 4.0945694e-09 -380.69967 0 863500 -380.69967 -380.69967 -7.2223795e-09 -5.7171181e-09 -2.173538e-08 5.78536e-09 -380.69967 0 863600 -380.69967 -380.69967 3.2975898e-09 -2.3305264e-09 -2.6390063e-09 1.4862302e-08 -380.69967 0 863647 -380.69967 -380.69967 4.3781562e-09 6.0067912e-09 3.195291e-09 3.9323863e-09 -380.69967 0 Loop time of 0.977503 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.699188731 -380.699671729 -380.699671729 Force two-norm initial, final = 0.692182 7.07206e-12 Force max component initial, final = 0.568867 5.23996e-12 Final line search alpha, max atom move = 1 5.23996e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83073 | 0.83073 | 0.83073 | 0.0 | 84.98 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 2.36 Comm | 0.0293 | 0.0293 | 0.0293 | 0.0 | 3.00 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.10 Other | | 0.09329 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863647 -380.72594 -380.72594 -175.51427 300.38668 -613.14627 -213.78322 -380.72594 0 863700 -380.72617 -380.72617 2.7111013 3.0892285 7.3872787 -2.3432032 -380.72617 0 863800 -380.72618 -380.72618 -2.0073317 -1.2466292 2.3125804 -7.0879463 -380.72618 0 863900 -380.72618 -380.72618 0.39799073 0.45414649 0.46095522 0.27887048 -380.72618 0 864000 -380.72618 -380.72618 -0.0041032134 -0.013322057 0.043629928 -0.042617511 -380.72618 0 864100 -380.72618 -380.72618 -5.8780938e-08 8.2584509e-06 -8.2041122e-06 -2.3068149e-07 -380.72618 0 864200 -380.72618 -380.72618 3.9192516e-07 3.7830842e-07 4.6469954e-07 3.3276752e-07 -380.72618 0 864252 -380.72618 -380.72618 3.7195458e-08 5.0208988e-08 2.5791336e-08 3.5586051e-08 -380.72618 0 Loop time of 0.713573 on 1 procs for 605 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 = -380.725939302 -380.726181618 -380.726181618 Force two-norm initial, final = 0.624901 6.21565e-11 Force max component initial, final = 0.534983 4.37896e-11 Final line search alpha, max atom move = 1 4.37896e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60798 | 0.60798 | 0.60798 | 0.0 | 85.20 Neigh | 0.014094 | 0.014094 | 0.014094 | 0.0 | 1.98 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 3.00 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.10 Other | | 0.06919 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864252 -380.72399 -380.72399 10.055612 545.50142 -529.0051 13.670515 -380.72399 0 864300 -380.72421 -380.72421 -0.34751607 0.4010177 1.8219579 -3.2655239 -380.72421 0 864400 -380.72421 -380.72421 3.2503946 4.6786012 4.2891906 0.78339185 -380.72421 0 864500 -380.72422 -380.72422 0.34056742 1.1622401 0.87260783 -1.0131457 -380.72422 0 864600 -380.72422 -380.72422 0.89042347 0.614503 0.74294927 1.3138181 -380.72422 0 864700 -380.72422 -380.72422 -0.00051067202 0.00020167601 -0.012834635 0.011100943 -380.72422 0 864800 -380.72422 -380.72422 -0.00031288428 -0.00064643584 0.0015189066 -0.0018111236 -380.72422 0 864900 -380.72422 -380.72422 0.00069383185 0.0012012493 0.0010950178 -0.00021477159 -380.72422 0 865000 -380.72422 -380.72422 -2.6153333e-07 -1.4457548e-06 6.7781089e-08 5.9337369e-07 -380.72422 0 865100 -380.72422 -380.72422 -3.1595337e-08 -1.7097653e-08 -4.0276771e-08 -3.7411587e-08 -380.72422 0 865144 -380.72422 -380.72422 2.2299661e-09 2.0858906e-09 4.7310682e-09 -1.2706064e-10 -380.72422 0 Loop time of 1.03389 on 1 procs for 892 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.72399436 -380.724215584 -380.724215584 Force two-norm initial, final = 0.663192 5.52849e-12 Force max component initial, final = 0.47591 4.12925e-12 Final line search alpha, max atom move = 1 4.12925e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89458 | 0.89458 | 0.89458 | 0.0 | 86.53 Neigh | 0.0066168 | 0.0066168 | 0.0066168 | 0.0 | 0.64 Comm | 0.030095 | 0.030095 | 0.030095 | 0.0 | 2.91 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.10 Other | | 0.1014 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 865144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865144 -380.69124 -380.69124 170.80459 706.92571 -426.26397 231.75202 -380.69124 0 865200 -380.69156 -380.69156 -0.79787189 -1.5037777 5.9587097 -6.8485477 -380.69156 0 865300 -380.69157 -380.69157 2.0432075 1.6497808 5.2299431 -0.75010147 -380.69157 0 865400 -380.69157 -380.69157 0.050418572 0.34717193 0.8055472 -1.0014634 -380.69157 0 865500 -380.69157 -380.69157 -0.0014697149 0.13465546 0.097705612 -0.23677022 -380.69157 0 865600 -380.69157 -380.69157 0.0002796124 -0.0007321198 0.0018532467 -0.00028228968 -380.69157 0 865650 -380.69157 -380.69157 4.2913666e-06 7.8077758e-07 3.1676588e-06 8.9256633e-06 -380.69157 0 Loop time of 0.626816 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.691243273 -380.691572925 -380.691572925 Force two-norm initial, final = 0.748621 9.55284e-09 Force max component initial, final = 0.616745 7.78744e-09 Final line search alpha, max atom move = 1 7.78744e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51944 | 0.51944 | 0.51944 | 0.0 | 82.87 Neigh | 0.027652 | 0.027652 | 0.027652 | 0.0 | 4.41 Comm | 0.019376 | 0.019376 | 0.019376 | 0.0 | 3.09 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.11 Other | | 0.05957 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865650 -380.627 -380.627 264.81797 715.80119 -328.35413 407.00683 -380.627 0 865700 -380.62749 -380.62749 -15.010285 -24.525051 -7.346758 -13.159047 -380.62749 0 865800 -380.6275 -380.6275 0.24687589 -2.2962211 5.4106068 -2.373758 -380.6275 0 865900 -380.6275 -380.6275 0.15227791 -0.14468172 -0.99259471 1.5941102 -380.6275 0 866000 -380.6275 -380.6275 0.59309204 0.4628899 0.4493596 0.86702663 -380.6275 0 866100 -380.6275 -380.6275 0.0051414252 -0.027748917 0.010488976 0.032684217 -380.6275 0 866200 -380.6275 -380.6275 0.00013955025 -0.00014964093 0.00052823976 4.0051931e-05 -380.6275 0 866300 -380.6275 -380.6275 3.4018934e-05 3.1319864e-05 -8.3888952e-06 7.9125833e-05 -380.6275 0 866400 -380.6275 -380.6275 1.0869045e-06 9.9455395e-07 1.0463762e-06 1.2197835e-06 -380.6275 0 866500 -380.6275 -380.6275 4.5693126e-09 6.3864069e-09 7.6626246e-10 6.5552685e-09 -380.6275 0 866540 -380.6275 -380.6275 -8.6123844e-09 -9.5952981e-09 -1.8013669e-09 -1.4440488e-08 -380.6275 0 Loop time of 1.04174 on 1 procs for 890 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.627000779 -380.627502475 -380.627502475 Force two-norm initial, final = 0.775179 1.53723e-11 Force max component initial, final = 0.624555 1.26004e-11 Final line search alpha, max atom move = 1 1.26004e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87918 | 0.87918 | 0.87918 | 0.0 | 84.40 Neigh | 0.030294 | 0.030294 | 0.030294 | 0.0 | 2.91 Comm | 0.03159 | 0.03159 | 0.03159 | 0.0 | 3.03 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.10 Other | | 0.09946 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866540 -380.53178 -380.53178 283.02091 585.46642 -249.49849 513.09479 -380.53178 0 866600 -380.53247 -380.53247 -6.8543426 -5.0622447 -6.843247 -8.6575361 -380.53247 0 866700 -380.53249 -380.53249 -0.52877217 -0.085420425 -0.86459306 -0.63630303 -380.53249 0 866800 -380.53249 -380.53249 -0.87084454 -0.33251637 -2.0054224 -0.27459483 -380.53249 0 866900 -380.53249 -380.53249 0.014345524 0.25424565 -0.040176831 -0.17103225 -380.53249 0 867000 -380.53249 -380.53249 4.520003e-05 -0.0027112381 0.0031322074 -0.00028536921 -380.53249 0 867100 -380.53249 -380.53249 4.0157011e-07 1.086679e-06 -1.6722936e-07 2.852607e-07 -380.53249 0 867200 -380.53249 -380.53249 2.2778029e-09 2.1588337e-08 -4.8455629e-10 -1.4270372e-08 -380.53249 0 867300 -380.53249 -380.53249 1.7158498e-09 -4.6525213e-09 3.0741683e-10 9.492654e-09 -380.53249 0 867312 -380.53249 -380.53249 -1.7876768e-09 -1.0690197e-10 2.9344744e-09 -8.1906028e-09 -380.53249 0 Loop time of 0.937136 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.531775049 -380.532485769 -380.532485769 Force two-norm initial, final = 0.717165 8.81679e-12 Force max component initial, final = 0.51092 7.1478e-12 Final line search alpha, max atom move = 1 7.1478e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7857 | 0.7857 | 0.7857 | 0.0 | 83.84 Neigh | 0.031125 | 0.031125 | 0.031125 | 0.0 | 3.32 Comm | 0.028638 | 0.028638 | 0.028638 | 0.0 | 3.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.10 Other | | 0.09058 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867312 -380.40806 -380.40806 236.05926 338.45297 -201.44721 571.17202 -380.40806 0 867400 -380.4091 -380.4091 2.6493691 24.865861 -21.159574 4.2418202 -380.4091 0 867500 -380.40911 -380.40911 3.6804896 4.2337963 -0.24002874 7.0477012 -380.40911 0 867600 -380.40911 -380.40911 -0.9674883 -1.234681 -0.6833202 -0.98446371 -380.40911 0 867700 -380.40911 -380.40911 0.0037402948 0.05838095 -0.016025637 -0.031134429 -380.40911 0 867800 -380.40911 -380.40911 5.7459973e-07 1.1658034e-06 -3.1587783e-07 8.7387366e-07 -380.40911 0 867900 -380.40911 -380.40911 3.2241245e-09 5.0774161e-09 -4.0985311e-09 8.6934885e-09 -380.40911 0 867938 -380.40911 -380.40911 9.9507132e-09 1.8986471e-08 6.5128576e-09 4.3528108e-09 -380.40911 0 Loop time of 0.76376 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408056842 -380.409114706 -380.409114706 Force two-norm initial, final = 0.613788 1.80479e-11 Force max component initial, final = 0.498541 1.65726e-11 Final line search alpha, max atom move = 1 1.65726e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61981 | 0.61981 | 0.61981 | 0.0 | 81.15 Neigh | 0.047038 | 0.047038 | 0.047038 | 0.0 | 6.16 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 3.18 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.07172 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867938 -380.25993 -380.25993 121.80619 -51.002388 -203.40528 619.82625 -380.25993 0 868000 -380.26163 -380.26163 13.543901 32.341047 -9.7259 18.016558 -380.26163 0 868100 -380.26168 -380.26168 1.1817215 1.3011233 1.8546232 0.38941807 -380.26168 0 868200 -380.26168 -380.26168 -1.8767928 0.15514631 -1.4097266 -4.3757981 -380.26168 0 868300 -380.26168 -380.26168 -0.65278173 -0.94144711 -0.48031686 -0.53658123 -380.26168 0 868400 -380.26168 -380.26168 0.0021340232 0.016060001 -0.0084911259 -0.0011668059 -380.26168 0 868500 -380.26168 -380.26168 5.4597342e-06 -5.6568024e-05 -6.6804458e-05 0.00013975168 -380.26168 0 868600 -380.26168 -380.26168 3.0550632e-07 2.7191462e-07 4.1541304e-07 2.2919129e-07 -380.26168 0 868700 -380.26168 -380.26168 -6.1323218e-09 5.413249e-08 2.4635078e-08 -9.7164533e-08 -380.26168 0 868730 -380.26168 -380.26168 -5.1300153e-08 -1.0757405e-08 -4.0313717e-08 -1.0282934e-07 -380.26168 0 Loop time of 0.932269 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.259926872 -380.261681004 -380.261681004 Force two-norm initial, final = 0.586314 9.73568e-11 Force max component initial, final = 0.541107 8.97494e-11 Final line search alpha, max atom move = 1 8.97494e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77762 | 0.77762 | 0.77762 | 0.0 | 83.41 Neigh | 0.035508 | 0.035508 | 0.035508 | 0.0 | 3.81 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 3.09 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.10 Other | | 0.08921 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 63 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 : 868730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868730 -380.09287 -380.09287 31.687295 -390.34777 -190.77043 676.18009 -380.09287 0 868800 -380.09577 -380.09577 12.708393 16.136482 4.6400662 17.34863 -380.09577 0 868900 -380.09583 -380.09583 -0.5673167 0.22759817 0.048460003 -1.9780083 -380.09583 0 869000 -380.09583 -380.09583 0.082009331 0.98534933 0.028042136 -0.76736347 -380.09583 0 869100 -380.09583 -380.09583 -1.383059 -0.25677693 -1.4157038 -2.4766963 -380.09583 0 869200 -380.09583 -380.09583 -0.06190931 -0.15252499 -0.23131383 0.19811089 -380.09583 0 869300 -380.09583 -380.09583 -0.11940632 -0.21607443 -0.14624307 0.0040985516 -380.09583 0 869400 -380.09583 -380.09583 -0.017860225 0.068765956 -0.0011859538 -0.12116068 -380.09583 0 869500 -380.09583 -380.09583 -0.012271679 -0.019322802 -0.0040997531 -0.013392481 -380.09583 0 869600 -380.09583 -380.09583 -2.9240569e-07 -4.1475732e-06 -9.6619524e-06 1.2932309e-05 -380.09583 0 869700 -380.09583 -380.09583 -4.9249599e-07 -6.0780551e-07 -8.379368e-07 -3.1745654e-08 -380.09583 0 869788 -380.09583 -380.09583 1.6461901e-09 4.1999581e-10 1.0187218e-09 3.4998527e-09 -380.09583 0 Loop time of 1.26532 on 1 procs for 1058 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.092865561 -380.095827779 -380.095827779 Force two-norm initial, final = 0.721618 5.05745e-12 Force max component initial, final = 0.590389 3.05476e-12 Final line search alpha, max atom move = 1 3.05476e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 82.59 Neigh | 0.059772 | 0.059772 | 0.059772 | 0.0 | 4.72 Comm | 0.039576 | 0.039576 | 0.039576 | 0.0 | 3.13 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.10 Other | | 0.1194 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 105 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 : 869788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869788 -379.91647 -379.91647 53.542817 -472.32199 -93.491117 726.44156 -379.91647 0 869800 -379.91989 -379.91989 40.085486 44.522103 14.52171 61.212646 -379.91989 0 869900 -379.92098 -379.92098 -21.296573 -14.794575 -35.474469 -13.620676 -379.92098 0 870000 -379.921 -379.921 2.4976156 3.8177376 -0.57951471 4.2546238 -379.921 0 870100 -379.921 -379.921 -0.092928357 -0.70540248 -0.24776531 0.67438271 -379.921 0 870200 -379.921 -379.921 0.34872123 0.44474018 0.20870046 0.39272305 -379.921 0 870300 -379.921 -379.921 -0.017765514 -0.020615285 -0.015030097 -0.01765116 -379.921 0 870400 -379.921 -379.921 3.0557253e-05 -2.4110191e-05 -0.00010994591 0.00022572786 -379.921 0 870500 -379.921 -379.921 -2.7148733e-07 2.7103115e-07 -7.1564203e-07 -3.6985112e-07 -379.921 0 870600 -379.921 -379.921 -2.4617571e-07 -4.177818e-07 5.9287516e-08 -3.8003285e-07 -379.921 0 870688 -379.921 -379.921 1.1652637e-09 -1.5129089e-09 2.3844748e-09 2.6242252e-09 -379.921 0 Loop time of 1.11176 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.916470333 -379.921003666 -379.921003666 Force two-norm initial, final = 0.787863 3.73108e-12 Force max component initial, final = 0.63437 2.29092e-12 Final line search alpha, max atom move = 1 2.29092e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90191 | 0.90191 | 0.90191 | 0.0 | 81.12 Neigh | 0.07069 | 0.07069 | 0.07069 | 0.0 | 6.36 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 3.17 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.09 Other | | 0.1027 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870688 -379.74319 -379.74319 121.65066 -393.08781 18.422713 739.61709 -379.74319 0 870700 -379.74755 -379.74755 -32.388139 -48.387806 -15.695431 -33.081182 -379.74755 0 870800 -379.74901 -379.74901 10.110502 8.5577056 26.38879 -4.6149903 -379.74901 0 870900 -379.74903 -379.74903 2.7094844 1.8810328 0.74807903 5.4993414 -379.74903 0 871000 -379.74903 -379.74903 -0.058103743 -2.7943795 -1.3021953 3.9222635 -379.74903 0 871100 -379.74903 -379.74903 1.2621547 1.047199 0.71476858 2.0244967 -379.74903 0 871200 -379.74903 -379.74903 0.018783444 0.084781272 0.088901471 -0.11733241 -379.74903 0 871300 -379.74903 -379.74903 0.00360495 0.0018253994 0.0022223353 0.0067671152 -379.74903 0 871400 -379.74903 -379.74903 8.3066551e-06 8.6761546e-06 7.8063984e-06 8.4374122e-06 -379.74903 0 871500 -379.74903 -379.74903 1.4611889e-07 3.9166089e-07 1.162884e-07 -6.9592617e-08 -379.74903 0 871591 -379.74903 -379.74903 -1.2726209e-08 -1.4813762e-08 -1.0839142e-08 -1.2525722e-08 -379.74903 0 Loop time of 1.11645 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.743194429 -379.749034451 -379.749034451 Force two-norm initial, final = 0.766181 2.19533e-11 Force max component initial, final = 0.64605 1.29503e-11 Final line search alpha, max atom move = 1 1.29503e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9101 | 0.9101 | 0.9101 | 0.0 | 81.52 Neigh | 0.063924 | 0.063924 | 0.063924 | 0.0 | 5.73 Comm | 0.035693 | 0.035693 | 0.035693 | 0.0 | 3.20 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.10 Other | | 0.1054 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 112 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 : 871591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871591 -379.74916 -379.74916 -0.11589061 -0.17484554 0.39126284 -0.56408912 -379.74916 0 871600 -379.74916 -379.74916 0.024013854 0.017637578 0.029245537 0.025158447 -379.74916 0 871700 -379.74916 -379.74916 9.3263437e-05 0.00013554365 3.9285814e-05 0.00010496085 -379.74916 0 871800 -379.74916 -379.74916 6.1972076e-06 6.8006933e-06 4.5584399e-06 7.2324896e-06 -379.74916 0 871900 -379.74916 -379.74916 -9.5000224e-10 3.4977694e-09 6.4426984e-10 -6.992046e-09 -379.74916 0 871904 -379.74916 -379.74916 -4.9642952e-09 -1.2650481e-09 -7.8276879e-10 -1.2845069e-08 -379.74916 0 Loop time of 0.369027 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.749155144 -379.749155146 -379.749155146 Force two-norm initial, final = 0.000632749 1.64882e-11 Force max component initial, final = 0.000492933 1.12247e-11 Final line search alpha, max atom move = 1 1.12247e-11 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32191 | 0.32191 | 0.32191 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 2.89 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.10 Other | | 0.03602 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871904 -379.58408 -379.58408 171.07323 -269.63235 69.427468 713.42457 -379.58408 0 872000 -379.59027 -379.59027 -22.614818 -13.398126 -16.300555 -38.145774 -379.59027 0 872100 -379.59029 -379.59029 2.3640469 2.6528624 2.7254337 1.7138446 -379.59029 0 872200 -379.59029 -379.59029 -2.6840333 -2.214863 -4.7093369 -1.1279 -379.59029 0 872300 -379.59029 -379.59029 -0.023887582 -0.17249972 -0.041020329 0.1418573 -379.59029 0 872400 -379.59029 -379.59029 -0.015383491 0.051717854 -0.032973022 -0.064895305 -379.59029 0 872500 -379.59029 -379.59029 0.00092890226 0.00086610493 0.00058589013 0.0013347117 -379.59029 0 872600 -379.59029 -379.59029 -0.00043998403 -0.0014101227 -0.0004318536 0.00052202418 -379.59029 0 872700 -379.59029 -379.59029 -4.8722099e-08 1.5484727e-07 1.6854039e-06 -1.9864175e-06 -379.59029 0 872800 -379.59029 -379.59029 -1.9044619e-09 -9.2237574e-10 -1.4033448e-09 -3.3876651e-09 -379.59029 0 872803 -379.59029 -379.59029 -1.1459089e-09 1.5364935e-09 -1.2716053e-09 -3.702615e-09 -379.59029 0 Loop time of 1.17603 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.584076929 -379.590293248 -379.590293248 Force two-norm initial, final = 0.707333 4.67259e-12 Force max component initial, final = 0.623431 3.23525e-12 Final line search alpha, max atom move = 1 3.23525e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93099 | 0.93099 | 0.93099 | 0.0 | 79.16 Neigh | 0.10111 | 0.10111 | 0.10111 | 0.0 | 8.60 Comm | 0.037786 | 0.037786 | 0.037786 | 0.0 | 3.21 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.09 Other | | 0.1049 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 872803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872803 -379.4456 -379.4456 170.78753 -170.83328 14.621697 668.57416 -379.4456 0 872900 -379.45108 -379.45108 -35.36273 -45.76059 -27.497938 -32.829663 -379.45108 0 873000 -379.45115 -379.45115 -3.6463074 -6.8478649 -6.9153303 2.824273 -379.45115 0 873100 -379.45116 -379.45116 -0.072820128 0.31781828 -0.058491257 -0.47778741 -379.45116 0 873200 -379.45116 -379.45116 -0.0041720468 0.049390177 -0.038580168 -0.023326149 -379.45116 0 873230 -379.45116 -379.45116 -0.015862576 0.049223303 -0.039114352 -0.057696677 -379.45116 0 Loop time of 0.590682 on 1 procs for 427 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.44560486 -379.451159938 -379.451159938 Force two-norm initial, final = 0.638541 7.55852e-05 Force max component initial, final = 0.584537 5.04406e-05 Final line search alpha, max atom move = 1 5.04406e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44575 | 0.44575 | 0.44575 | 0.0 | 75.46 Neigh | 0.074502 | 0.074502 | 0.074502 | 0.0 | 12.61 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 3.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.0499 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 129 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 : 873230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873230 -379.33076 -379.33076 128.0476 -130.33211 -111.8432 626.31812 -379.33076 0 873300 -379.33482 -379.33482 -26.22696 -24.401303 9.7577206 -64.037296 -379.33482 0 873400 -379.33515 -379.33515 0.17102838 0.41579292 0.43044898 -0.33315675 -379.33515 0 873500 -379.33515 -379.33515 -1.4787793 -1.2444122 -2.0035428 -1.1883829 -379.33515 0 873600 -379.33515 -379.33515 -6.276411e-05 -0.019889448 0.028036474 -0.0083353184 -379.33515 0 873700 -379.33515 -379.33515 3.7956322e-06 0.00010586896 -2.2966079e-05 -7.1515987e-05 -379.33515 0 873758 -379.33515 -379.33515 -0.00011669184 -9.4227419e-05 -0.00011325498 -0.00014259311 -379.33515 0 Loop time of 0.680605 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.330755099 -379.335149336 -379.335149336 Force two-norm initial, final = 0.593774 1.79964e-07 Force max component initial, final = 0.547878 1.24719e-07 Final line search alpha, max atom move = 1 1.24719e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52119 | 0.52119 | 0.52119 | 0.0 | 76.58 Neigh | 0.078399 | 0.078399 | 0.078399 | 0.0 | 11.52 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 3.31 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.08 Other | | 0.05781 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873758 -379.2405 -379.2405 63.963692 -188.68455 -204.43665 585.01228 -379.2405 0 873800 -379.2431 -379.2431 -1.9898443 -35.572743 24.046498 5.5567125 -379.2431 0 873900 -379.24362 -379.24362 -0.51478363 -3.1995865 -2.7778977 4.4331333 -379.24362 0 874000 -379.24362 -379.24362 0.0033335966 -0.60243093 -1.2295279 1.8419596 -379.24362 0 874100 -379.24363 -379.24363 2.8221095 3.141672 2.9003674 2.4242889 -379.24363 0 874200 -379.24363 -379.24363 0.038902366 0.028772933 0.099950591 -0.012016426 -379.24363 0 874300 -379.24363 -379.24363 -3.2266037e-06 -0.0011532883 0.00010544978 0.0010381587 -379.24363 0 874400 -379.24363 -379.24363 -0.00015480587 -0.00014154467 -0.00018472132 -0.00013815161 -379.24363 0 874500 -379.24363 -379.24363 1.4597916e-06 4.266068e-06 -1.5551216e-06 1.6684284e-06 -379.24363 0 874600 -379.24363 -379.24363 2.0290575e-08 1.726851e-08 2.6222345e-08 1.738087e-08 -379.24363 0 874644 -379.24363 -379.24363 -1.1347162e-08 -1.4209283e-08 -9.9105738e-09 -9.92163e-09 -379.24363 0 Loop time of 1.09885 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.240496141 -379.243626468 -379.243626468 Force two-norm initial, final = 0.581676 1.91405e-11 Force max component initial, final = 0.511985 1.24417e-11 Final line search alpha, max atom move = 1 1.24417e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90836 | 0.90836 | 0.90836 | 0.0 | 82.66 Neigh | 0.05601 | 0.05601 | 0.05601 | 0.0 | 5.10 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 3.03 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.10 Other | | 0.09992 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874644 -379.17338 -379.17338 -57.846507 -421.12355 -231.6715 479.25553 -379.17338 0 874700 -379.17488 -379.17488 -38.58778 -55.424972 -14.933388 -45.40498 -379.17488 0 874800 -379.17496 -379.17496 1.7930668 1.4306442 6.8113613 -2.8628051 -379.17496 0 874900 -379.17496 -379.17496 -4.3295312 -1.913713 -4.9926391 -6.0822415 -379.17496 0 875000 -379.17496 -379.17496 1.2342399 -2.036975 3.2933159 2.446379 -379.17496 0 875100 -379.17496 -379.17496 0.044695538 -0.059190769 0.095603234 0.09767415 -379.17496 0 875200 -379.17496 -379.17496 0.0082788485 0.0024874262 0.025334667 -0.0029855479 -379.17496 0 875300 -379.17496 -379.17496 3.5604689e-05 4.9991597e-05 -8.5169325e-05 0.00014199179 -379.17496 0 875400 -379.17496 -379.17496 4.6050487e-07 -3.5692112e-07 -3.8821778e-06 5.6206135e-06 -379.17496 0 875500 -379.17496 -379.17496 3.3879482e-08 5.0467496e-08 1.8482674e-08 3.2688276e-08 -379.17496 0 875600 -379.17496 -379.17496 3.4221973e-09 -1.2155091e-09 6.8078594e-09 4.6742416e-09 -379.17496 0 875616 -379.17496 -379.17496 2.2406749e-09 2.9160843e-09 -3.4080681e-10 4.1467473e-09 -379.17496 0 Loop time of 1.20949 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.173382042 -379.174962628 -379.174962628 Force two-norm initial, final = 0.599561 5.54213e-12 Force max component initial, final = 0.419589 3.62943e-12 Final line search alpha, max atom move = 1 3.62943e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99287 | 0.99287 | 0.99287 | 0.0 | 82.09 Neigh | 0.067913 | 0.067913 | 0.067913 | 0.0 | 5.62 Comm | 0.037513 | 0.037513 | 0.037513 | 0.0 | 3.10 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.09 Other | | 0.1098 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 875616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875616 -379.12539 -379.12539 -147.91554 -567.71628 -206.98577 330.95542 -379.12539 0 875700 -379.12594 -379.12594 -11.531303 -13.082064 -33.60196 12.090116 -379.12594 0 875800 -379.12598 -379.12598 0.2736148 4.6878356 2.7111591 -6.5781502 -379.12598 0 875900 -379.12598 -379.12598 -1.8696431 -4.0324575 -6.3353738 4.758902 -379.12598 0 876000 -379.12598 -379.12598 -3.9951501 -4.3232294 -6.5216753 -1.1405458 -379.12598 0 876100 -379.12598 -379.12598 -0.34950842 -0.25543122 -0.054100714 -0.73899331 -379.12598 0 876200 -379.12598 -379.12598 -0.0059616847 0.031733253 0.0073638566 -0.056982164 -379.12598 0 876300 -379.12598 -379.12598 2.9915919e-05 0.00032427528 0.00011091385 -0.00034544137 -379.12598 0 876400 -379.12598 -379.12598 3.1687178e-07 1.4348896e-06 -7.8210831e-07 2.9783406e-07 -379.12598 0 876500 -379.12598 -379.12598 -1.2872667e-08 -1.3897279e-08 -9.4164842e-09 -1.5304237e-08 -379.12598 0 876503 -379.12598 -379.12598 -1.7925019e-09 -8.6223348e-10 -8.2453676e-09 3.7300956e-09 -379.12598 0 Loop time of 1.1679 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.125392498 -379.125984737 -379.125984737 Force two-norm initial, final = 0.604534 1.06941e-11 Force max component initial, final = 0.49713 7.22045e-12 Final line search alpha, max atom move = 1 7.22045e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90163 | 0.90163 | 0.90163 | 0.0 | 77.20 Neigh | 0.12725 | 0.12725 | 0.12725 | 0.0 | 10.90 Comm | 0.038414 | 0.038414 | 0.038414 | 0.0 | 3.29 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.09 Other | | 0.09941 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 224 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876503 -379.09711 -379.09711 -117.28836 -403.47938 -141.34561 192.95991 -379.09711 0 876600 -379.09731 -379.09731 -5.7591339 -7.5691074 -2.9630336 -6.7452607 -379.09731 0 876700 -379.09731 -379.09731 0.51035774 0.86553204 0.23153138 0.43400981 -379.09731 0 876800 -379.09731 -379.09731 0.027380523 0.16574804 -0.13404569 0.050439219 -379.09731 0 876900 -379.09731 -379.09731 -0.0020742388 0.00135719 -0.0045221687 -0.0030577376 -379.09731 0 877000 -379.09731 -379.09731 -1.5473005e-05 -0.00045451047 0.00056008822 -0.00015199676 -379.09731 0 877100 -379.09731 -379.09731 -4.7347507e-09 2.0650782e-08 -2.1135566e-08 -1.3719468e-08 -379.09731 0 877175 -379.09731 -379.09731 1.6754974e-08 2.5837227e-08 1.7393599e-09 2.2688334e-08 -379.09731 0 Loop time of 0.831328 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.09711365 -379.097311207 -379.097311207 Force two-norm initial, final = 0.411218 3.56272e-11 Force max component initial, final = 0.353321 2.26297e-11 Final line search alpha, max atom move = 1 2.26297e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70065 | 0.70065 | 0.70065 | 0.0 | 84.28 Neigh | 0.028131 | 0.028131 | 0.028131 | 0.0 | 3.38 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 2.95 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.07699 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877175 -379.09097 -379.09097 -28.393725 -78.952071 -47.715034 41.48593 -379.09097 0 877200 -379.09099 -379.09099 -6.0769681 -12.318089 0.75896194 -6.6717776 -379.09099 0 877300 -379.091 -379.091 0.29634417 -4.4380507 0.79374414 4.5333391 -379.091 0 877400 -379.09101 -379.09101 2.3790442 1.3401807 1.0685861 4.7283658 -379.09101 0 877500 -379.09101 -379.09101 1.6363935 1.3217752 2.0274182 1.5599871 -379.09101 0 877600 -379.09101 -379.09101 -0.00090079498 -0.024181194 0.0047016982 0.016777111 -379.09101 0 877700 -379.09101 -379.09101 8.0503117e-06 -2.8907059e-06 7.523179e-06 1.9518462e-05 -379.09101 0 877800 -379.09101 -379.09101 4.2331547e-06 2.2230594e-06 6.1472692e-06 4.3291355e-06 -379.09101 0 877900 -379.09101 -379.09101 3.7711033e-08 2.1633027e-08 7.0872012e-08 2.0628059e-08 -379.09101 0 877988 -379.09101 -379.09101 -6.8447185e-09 -6.27116e-09 -3.5114786e-09 -1.0751517e-08 -379.09101 0 Loop time of 0.985235 on 1 procs for 813 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 = -379.090970482 -379.091009538 -379.091009538 Force two-norm initial, final = 0.0891078 1.23311e-11 Force max component initial, final = 0.0691358 9.41428e-12 Final line search alpha, max atom move = 1 9.41428e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81803 | 0.81803 | 0.81803 | 0.0 | 83.03 Neigh | 0.048188 | 0.048188 | 0.048188 | 0.0 | 4.89 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 3.01 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.10 Other | | 0.08822 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 88 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 : 877988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877988 -379.10766 -379.10766 62.52362 271.74825 51.849941 -136.02733 -379.10766 0 878000 -379.10774 -379.10774 21.495953 13.969263 24.892371 25.626224 -379.10774 0 878100 -379.10777 -379.10777 -1.0233938 0.21005457 3.371311 -6.6515471 -379.10777 0 878200 -379.10778 -379.10778 -3.546833 -4.6814939 -7.8710493 1.9120443 -379.10778 0 878300 -379.10778 -379.10778 -1.9219435 -1.4673588 -2.3962341 -1.9022376 -379.10778 0 878400 -379.10778 -379.10778 0.33240926 0.78347548 0.36767863 -0.15392634 -379.10778 0 878485 -379.10778 -379.10778 0.00044242342 0.00048009805 0.0015923187 -0.00074514649 -379.10778 0 Loop time of 0.662164 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.107658623 -379.107781254 -379.107781254 Force two-norm initial, final = 0.270455 2.34785e-06 Force max component initial, final = 0.23796 1.39437e-06 Final line search alpha, max atom move = 1 1.39437e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52047 | 0.52047 | 0.52047 | 0.0 | 78.60 Neigh | 0.062691 | 0.062691 | 0.062691 | 0.0 | 9.47 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 3.20 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05714 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 106 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 : 878485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878485 -379.14614 -379.14614 106.71369 523.16224 134.02589 -337.04706 -379.14614 0 878500 -379.1465 -379.1465 -38.659277 -47.150155 -29.148999 -39.678678 -379.1465 0 878600 -379.14667 -379.14667 -0.45424852 -2.9230065 -0.23117239 1.7914333 -379.14667 0 878700 -379.14668 -379.14668 -5.6394711 -7.5729633 -7.3532041 -1.9922459 -379.14668 0 878800 -379.14668 -379.14668 -0.046338818 0.36195094 -0.18716523 -0.31380217 -379.14668 0 878900 -379.14668 -379.14668 -0.0002857728 -0.0016283448 -0.0013571669 0.0021281933 -379.14668 0 879000 -379.14668 -379.14668 -3.435715e-05 -3.3409444e-05 -3.7188424e-05 -3.247358e-05 -379.14668 0 879100 -379.14668 -379.14668 -1.6262677e-08 -2.3507214e-08 -1.6925836e-09 -2.3588233e-08 -379.14668 0 879193 -379.14668 -379.14668 -2.2215728e-08 1.9526402e-08 -3.4064631e-08 -5.2108955e-08 -379.14668 0 Loop time of 0.882559 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.146136699 -379.146678062 -379.146678062 Force two-norm initial, final = 0.558561 5.74839e-11 Force max component initial, final = 0.458116 4.56432e-11 Final line search alpha, max atom move = 1 4.56432e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73606 | 0.73606 | 0.73606 | 0.0 | 83.40 Neigh | 0.039045 | 0.039045 | 0.039045 | 0.0 | 4.42 Comm | 0.026296 | 0.026296 | 0.026296 | 0.0 | 2.98 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.08017 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 67 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 : 879193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879193 -379.20539 -379.20539 48.139112 529.2239 183.46759 -568.27416 -379.20539 0 879200 -379.20627 -379.20627 -43.659282 -27.835715 -27.263378 -75.878752 -379.20627 0 879300 -379.207 -379.207 13.16572 8.5298661 17.396739 13.570556 -379.207 0 879400 -379.20703 -379.20703 -3.0169256 0.39396995 -5.125395 -4.3193516 -379.20703 0 879500 -379.20703 -379.20703 -3.3869627 0.049536008 -5.7133579 -4.4970661 -379.20703 0 879600 -379.20703 -379.20703 -1.5469117 -2.5303522 -0.82140104 -1.2889818 -379.20703 0 879700 -379.20703 -379.20703 -0.14504403 -0.16434155 -0.14171263 -0.12907791 -379.20703 0 879800 -379.20703 -379.20703 -0.14344302 -0.062388715 -0.24335245 -0.12458789 -379.20703 0 879900 -379.20703 -379.20703 -0.0017342647 0.13184364 -0.059282063 -0.077764367 -379.20703 0 880000 -379.20703 -379.20703 0.00012135184 0.0001515577 0.00013359135 7.8906487e-05 -379.20703 0 880100 -379.20703 -379.20703 -3.0922069e-06 -4.1085535e-06 -3.9990027e-06 -1.1690646e-06 -379.20703 0 880200 -379.20703 -379.20703 3.5683075e-08 1.178258e-08 5.3464394e-08 4.1802252e-08 -379.20703 0 880226 -379.20703 -379.20703 -1.7134623e-08 -2.1810026e-08 -1.891939e-08 -1.0674454e-08 -379.20703 0 Loop time of 1.3031 on 1 procs for 1033 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.205390905 -379.207033607 -379.207033607 Force two-norm initial, final = 0.702045 2.73141e-11 Force max component initial, final = 0.497602 1.90884e-11 Final line search alpha, max atom move = 1 1.90884e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 83.95 Neigh | 0.050858 | 0.050858 | 0.050858 | 0.0 | 3.90 Comm | 0.038028 | 0.038028 | 0.038028 | 0.0 | 2.92 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.09 Other | | 0.1188 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880226 -379.28874 -379.28874 -130.62547 242.01687 195.6201 -829.51339 -379.28874 0 880300 -379.29259 -379.29259 -16.091373 -19.943588 -25.70945 -2.621082 -379.29259 0 880400 -379.2927 -379.2927 10.219764 13.783577 5.7472565 11.128459 -379.2927 0 880500 -379.29271 -379.29271 1.9901201 4.6209731 2.4156194 -1.0662323 -379.29271 0 880600 -379.29271 -379.29271 -0.23246285 -0.18454568 -0.24502958 -0.26781329 -379.29271 0 880700 -379.29271 -379.29271 -0.0017334532 -0.0018296268 -0.001306389 -0.002064344 -379.29271 0 880800 -379.29271 -379.29271 -4.6329343e-06 2.1656245e-05 6.4934699e-07 -3.6204395e-05 -379.29271 0 880813 -379.29271 -379.29271 5.8105838e-07 -1.2486793e-06 -7.5992894e-06 1.0591144e-05 -379.29271 0 Loop time of 0.782091 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.288736507 -379.292706634 -379.292706634 Force two-norm initial, final = 0.785467 1.25442e-08 Force max component initial, final = 0.726222 9.27485e-09 Final line search alpha, max atom move = 1 9.27485e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62356 | 0.62356 | 0.62356 | 0.0 | 79.73 Neigh | 0.065714 | 0.065714 | 0.065714 | 0.0 | 8.40 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 3.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.06754 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 880813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880813 -379.40303 -379.40303 -259.56577 41.86002 165.36239 -985.9197 -379.40303 0 880900 -379.40865 -379.40865 -41.240445 -99.141273 -0.094321115 -24.485741 -379.40865 0 881000 -379.40886 -379.40886 2.3908276 4.1342122 1.914665 1.1236056 -379.40886 0 881100 -379.40887 -379.40887 1.8674991 -2.0797392 5.2646549 2.4175817 -379.40887 0 881200 -379.40887 -379.40887 -0.16137849 -0.36882169 0.068275812 -0.18358959 -379.40887 0 881300 -379.40887 -379.40887 -0.076447555 -0.037414516 -0.25262593 0.06069778 -379.40887 0 881400 -379.40887 -379.40887 -0.021646798 -0.090660585 0.038804218 -0.013084027 -379.40887 0 881500 -379.40887 -379.40887 -0.013053183 0.0061677079 -0.0088502187 -0.036477038 -379.40887 0 881600 -379.40887 -379.40887 -0.0037012766 -0.017131898 0.006259061 -0.00023099298 -379.40887 0 881700 -379.40887 -379.40887 0.00027829277 0.00017188722 0.00037798382 0.00028500728 -379.40887 0 881800 -379.40887 -379.40887 -1.0025873e-05 -1.1124207e-05 -9.6493761e-06 -9.3040365e-06 -379.40887 0 881892 -379.40887 -379.40887 -1.2264167e-07 -8.322999e-12 -2.7047425e-07 -9.7442444e-08 -379.40887 0 Loop time of 1.34384 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.40303397 -379.408866809 -379.408866809 Force two-norm initial, final = 0.892883 2.62873e-10 Force max component initial, final = 0.862781 2.36536e-10 Final line search alpha, max atom move = 1 2.36536e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 83.55 Neigh | 0.05788 | 0.05788 | 0.05788 | 0.0 | 4.31 Comm | 0.039739 | 0.039739 | 0.039739 | 0.0 | 2.96 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.10 Other | | 0.122 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 881892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881892 -379.54818 -379.54818 -298.23594 39.719923 73.976361 -1008.4041 -379.54818 0 881900 -379.55251 -379.55251 -339.64929 -635.31493 255.79117 -639.4241 -379.55251 0 882000 -379.5543 -379.5543 -5.8162928 41.438153 -14.125366 -44.761665 -379.5543 0 882100 -379.55443 -379.55443 1.3431925 -0.15218625 1.5903394 2.5914243 -379.55443 0 882200 -379.55443 -379.55443 -0.36279779 1.1358365 -0.84639265 -1.3778372 -379.55443 0 882300 -379.55443 -379.55443 -0.00080702 -0.030837928 0.029490085 -0.0010732171 -379.55443 0 882400 -379.55443 -379.55443 -5.0984457e-07 -9.6836103e-07 3.2801897e-07 -8.8919165e-07 -379.55443 0 882484 -379.55443 -379.55443 3.0254671e-08 8.0744316e-08 -1.429274e-08 2.4312439e-08 -379.55443 0 Loop time of 0.800659 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.548182032 -379.554434064 -379.554434064 Force two-norm initial, final = 0.910075 7.71509e-11 Force max component initial, final = 0.881994 7.05826e-11 Final line search alpha, max atom move = 1 7.05826e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63214 | 0.63214 | 0.63214 | 0.0 | 78.95 Neigh | 0.073634 | 0.073634 | 0.073634 | 0.0 | 9.20 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 3.15 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.06877 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 125 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 : 882484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882484 -379.71708 -379.71708 -284.30601 140.40093 -31.724902 -961.59407 -379.71708 0 882500 -379.72229 -379.72229 -20.742551 -52.397311 6.0719851 -15.902327 -379.72229 0 882600 -379.72306 -379.72306 -16.275432 -14.01684 -22.52782 -12.281634 -379.72306 0 882700 -379.72308 -379.72308 -0.33969792 -1.1844749 -0.4845483 0.64992946 -379.72308 0 882800 -379.72308 -379.72308 1.2286605 2.1944108 1.5665753 -0.075004592 -379.72308 0 882900 -379.72308 -379.72308 -0.028353368 0.063753714 -0.14014241 -0.0086714106 -379.72308 0 882989 -379.72308 -379.72308 0.00080985654 0.008159977 0.002552165 -0.0082825724 -379.72308 0 Loop time of 0.717412 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.71707924 -379.723081642 -379.723081642 Force two-norm initial, final = 0.882074 1.54243e-05 Force max component initial, final = 0.840655 7.24166e-06 Final line search alpha, max atom move = 1 7.24166e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55536 | 0.55536 | 0.55536 | 0.0 | 77.41 Neigh | 0.078071 | 0.078071 | 0.078071 | 0.0 | 10.88 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 3.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.06039 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 882989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882989 -379.89962 -379.89962 -226.39604 286.10611 -65.713576 -899.58066 -379.89962 0 883000 -379.90386 -379.90386 -87.884013 -130.05945 -149.14266 15.55007 -379.90386 0 883100 -379.90502 -379.90502 -28.074458 -47.888687 -13.431863 -22.902824 -379.90502 0 883200 -379.90502 -379.90502 -0.87930556 -1.1147189 1.6990029 -3.2222007 -379.90502 0 883300 -379.90502 -379.90502 -0.01384165 0.053817582 -0.053994791 -0.041347741 -379.90502 0 883400 -379.90502 -379.90502 -2.5202775e-06 -3.2858122e-05 -2.9392877e-05 5.4690167e-05 -379.90502 0 883438 -379.90502 -379.90502 -7.2377752e-08 -2.243655e-06 1.6919712e-06 3.3455054e-07 -379.90502 0 Loop time of 0.590378 on 1 procs for 449 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 = -379.899620433 -379.905022302 -379.905022302 Force two-norm initial, final = 0.861554 3.0485e-09 Force max component initial, final = 0.786146 1.95961e-09 Final line search alpha, max atom move = 1 1.95961e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47621 | 0.47621 | 0.47621 | 0.0 | 80.66 Neigh | 0.043698 | 0.043698 | 0.043698 | 0.0 | 7.40 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 3.08 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.05166 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 883438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883438 -380.08404 -380.08404 -170.84891 406.88407 -22.116066 -897.31473 -380.08404 0 883500 -380.08876 -380.08876 40.547882 72.702456 15.730388 33.210803 -380.08876 0 883600 -380.0889 -380.0889 -1.5349962 -9.4790027 5.9561625 -1.0821485 -380.0889 0 883700 -380.0889 -380.0889 2.6075357 1.7288387 5.5250276 0.5687407 -380.0889 0 883800 -380.0889 -380.0889 1.4206347 0.37248307 3.2794335 0.60998757 -380.0889 0 883900 -380.0889 -380.0889 -0.23355767 0.53648237 0.60543711 -1.8425925 -380.0889 0 884000 -380.0889 -380.0889 -0.39825341 -0.82569483 -0.21570783 -0.15335758 -380.0889 0 884100 -380.0889 -380.0889 -0.037526125 0.077640598 0.075926016 -0.26614499 -380.0889 0 884200 -380.0889 -380.0889 0.0042441576 0.0037100274 0.00496777 0.0040546753 -380.0889 0 884287 -380.0889 -380.0889 8.4833954e-07 -1.050097e-06 1.3592781e-05 -9.9976652e-06 -380.0889 0 Loop time of 1.08608 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.084039365 -380.088901245 -380.088901245 Force two-norm initial, final = 0.892113 1.97484e-08 Force max component initial, final = 0.783962 1.18752e-08 Final line search alpha, max atom move = 1 1.18752e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90569 | 0.90569 | 0.90569 | 0.0 | 83.39 Neigh | 0.048872 | 0.048872 | 0.048872 | 0.0 | 4.50 Comm | 0.032101 | 0.032101 | 0.032101 | 0.0 | 2.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.09 Other | | 0.09823 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 884287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884287 -380.25961 -380.25961 -164.78536 419.20726 58.474311 -972.03764 -380.25961 0 884300 -380.26314 -380.26314 -85.574901 -120.14253 -40.876037 -95.70614 -380.26314 0 884400 -380.26401 -380.26401 -12.806291 -13.497302 -7.6126841 -17.308888 -380.26401 0 884500 -380.26401 -380.26401 -1.8107668 -1.6433891 -0.51489088 -3.2740204 -380.26401 0 884600 -380.26401 -380.26401 -0.31795112 0.64789634 -0.93723537 -0.66451433 -380.26401 0 884700 -380.26401 -380.26401 -0.060017766 -0.044178316 -0.068863186 -0.067011797 -380.26401 0 884800 -380.26401 -380.26401 -0.00013989017 -0.00037486328 0.00024211754 -0.00028692476 -380.26401 0 884900 -380.26401 -380.26401 -1.2278829e-05 -1.5520921e-05 2.793303e-05 -4.9248596e-05 -380.26401 0 885000 -380.26401 -380.26401 1.7289509e-07 5.799732e-08 2.5801121e-07 2.0267675e-07 -380.26401 0 885083 -380.26401 -380.26401 -6.4849158e-09 -1.9584137e-08 -1.2825645e-09 1.4119542e-09 -380.26401 0 Loop time of 0.969137 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.259612813 -380.264014109 -380.264014109 Force two-norm initial, final = 0.950953 1.72981e-11 Force max component initial, final = 0.849099 1.70979e-11 Final line search alpha, max atom move = 1 1.70979e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82527 | 0.82527 | 0.82527 | 0.0 | 85.16 Neigh | 0.02531 | 0.02531 | 0.02531 | 0.0 | 2.61 Comm | 0.028383 | 0.028383 | 0.028383 | 0.0 | 2.93 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.08906 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 885083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885083 -380.41734 -380.41734 -218.28507 230.34177 105.09545 -990.29242 -380.41734 0 885100 -380.42035 -380.42035 7.4611894 26.882577 -75.069329 70.57032 -380.42035 0 885200 -380.42079 -380.42079 16.284027 25.110482 14.328557 9.4130408 -380.42079 0 885300 -380.42079 -380.42079 -2.5656251 -3.8907838 -1.3141063 -2.4919851 -380.42079 0 885400 -380.42079 -380.42079 -1.167022 0.24331199 -0.80933377 -2.9350443 -380.42079 0 885500 -380.42079 -380.42079 0.36527613 0.27355307 0.30471277 0.51756256 -380.42079 0 885600 -380.42079 -380.42079 -0.023999125 -0.020235726 -0.027875274 -0.023886375 -380.42079 0 885700 -380.42079 -380.42079 0.00074254625 0.0012898725 0.00084582707 9.1939186e-05 -380.42079 0 885800 -380.42079 -380.42079 1.8362549e-07 5.3653672e-06 6.9450421e-06 -1.1759533e-05 -380.42079 0 885864 -380.42079 -380.42079 3.404477e-11 9.5404986e-10 -3.180962e-10 -5.3381935e-10 -380.42079 0 Loop time of 0.995841 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417344026 -380.420794537 -380.420794537 Force two-norm initial, final = 0.912224 3.36768e-12 Force max component initial, final = 0.86493 8.32919e-13 Final line search alpha, max atom move = 1 8.32919e-13 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82814 | 0.82814 | 0.82814 | 0.0 | 83.16 Neigh | 0.047425 | 0.047425 | 0.047425 | 0.0 | 4.76 Comm | 0.029705 | 0.029705 | 0.029705 | 0.0 | 2.98 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.10 Other | | 0.08944 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 885864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885864 -380.55013 -380.55013 -319.06756 -162.24077 83.98604 -878.94795 -380.55013 0 885900 -380.55219 -380.55219 5.9324157 26.262108 -24.429876 15.965015 -380.55219 0 886000 -380.55231 -380.55231 0.53120015 1.3795552 -1.1786248 1.39267 -380.55231 0 886100 -380.55231 -380.55231 0.077073865 0.0050287154 0.58022199 -0.35402911 -380.55231 0 886200 -380.55231 -380.55231 -0.05346588 -0.024334552 -0.045933906 -0.090129181 -380.55231 0 886300 -380.55231 -380.55231 -0.001331379 -0.0020863303 -0.00075352123 -0.0011542854 -380.55231 0 886400 -380.55231 -380.55231 -5.7699012e-07 -1.0156247e-06 -3.3521935e-07 -3.8012634e-07 -380.55231 0 886480 -380.55231 -380.55231 -6.1300136e-09 -1.1146561e-08 6.3983882e-10 -7.8833183e-09 -380.55231 0 Loop time of 0.758827 on 1 procs for 616 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 = -380.550129583 -380.552309752 -380.552309752 Force two-norm initial, final = 0.797762 1.71116e-11 Force max component initial, final = 0.767572 9.73191e-12 Final line search alpha, max atom move = 1 9.73191e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63366 | 0.63366 | 0.63366 | 0.0 | 83.51 Neigh | 0.032859 | 0.032859 | 0.032859 | 0.0 | 4.33 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 2.97 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.06894 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886480 -380.65339 -380.65339 -357.14066 -480.7027 99.395918 -690.11521 -380.65339 0 886500 -380.65433 -380.65433 67.100987 -61.903832 118.52946 144.67733 -380.65433 0 886600 -380.65459 -380.65459 -2.8005339 4.2161215 -10.122487 -2.495236 -380.65459 0 886700 -380.65459 -380.65459 -0.26092997 0.40942805 -0.64057322 -0.55164474 -380.65459 0 886800 -380.65459 -380.65459 -0.0014033753 -0.0015212302 -0.0037248556 0.00103596 -380.65459 0 886900 -380.65459 -380.65459 5.230553e-06 5.1596552e-06 5.2530965e-06 5.2789071e-06 -380.65459 0 886949 -380.65459 -380.65459 1.3846267e-07 1.5163029e-06 4.1833662e-07 -1.5192515e-06 -380.65459 0 Loop time of 0.610151 on 1 procs for 469 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 = -380.653389827 -380.654592148 -380.654592148 Force two-norm initial, final = 0.746461 1.91342e-09 Force max component initial, final = 0.602547 1.32651e-09 Final line search alpha, max atom move = 1 1.32651e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49709 | 0.49709 | 0.49709 | 0.0 | 81.47 Neigh | 0.039742 | 0.039742 | 0.039742 | 0.0 | 6.51 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 3.06 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.09 Other | | 0.05395 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886949 -380.7256 -380.7256 -330.55683 -651.76807 161.73212 -501.63453 -380.7256 0 887000 -380.72626 -380.72626 51.84154 52.96709 36.165482 66.392048 -380.72626 0 887100 -380.72627 -380.72627 -4.0269477 -5.3639078 -3.7683831 -2.9485523 -380.72627 0 887200 -380.72628 -380.72628 1.542826 2.574083 3.2161477 -1.1617527 -380.72628 0 887300 -380.72628 -380.72628 0.17210933 0.1683858 0.46210803 -0.11416583 -380.72628 0 887399 -380.72628 -380.72628 -0.14530049 -0.045093731 -0.1392259 -0.25158182 -380.72628 0 Loop time of 0.557109 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.725598656 -380.726276031 -380.726276031 Force two-norm initial, final = 0.734656 0.000256167 Force max component initial, final = 0.568934 0.000219596 Final line search alpha, max atom move = 1 0.000219596 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46162 | 0.46162 | 0.46162 | 0.0 | 82.86 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 5.31 Comm | 0.016656 | 0.016656 | 0.016656 | 0.0 | 2.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.08 Other | | 0.0487 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887399 -380.76836 -380.76836 -256.59923 -700.30038 250.56921 -320.06653 -380.76836 0 887400 -380.76849 -380.76849 232.75747 29.103936 446.61378 222.55468 -380.76849 0 887500 -380.76875 -380.76875 3.7797828 3.080745 4.8832516 3.3753517 -380.76875 0 887600 -380.76875 -380.76875 -0.1551381 -1.5103722 -0.31438603 1.3593439 -380.76875 0 887700 -380.76875 -380.76875 -0.43655254 0.99202707 -0.89711277 -1.4045719 -380.76875 0 887800 -380.76875 -380.76875 -0.26737313 -0.3374898 -0.048438377 -0.4161912 -380.76875 0 887900 -380.76875 -380.76875 -0.033387583 -0.085864115 -0.00055606224 -0.013742571 -380.76875 0 888000 -380.76875 -380.76875 -0.13018736 -0.18826252 -0.067715755 -0.13458379 -380.76875 0 888100 -380.76875 -380.76875 -0.0028555103 -0.0072321126 0.0056786745 -0.0070130929 -380.76875 0 888200 -380.76875 -380.76875 -3.729355e-05 -0.00017427547 6.7497775e-05 -5.1029577e-06 -380.76875 0 888300 -380.76875 -380.76875 -5.4381161e-08 -3.5815841e-08 -8.5066686e-08 -4.2260957e-08 -380.76875 0 888398 -380.76875 -380.76875 -2.4268975e-09 -2.6037616e-09 -1.4041529e-09 -3.272778e-09 -380.76875 0 Loop time of 1.19335 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768359956 -380.768754332 -380.768754332 Force two-norm initial, final = 0.707781 4.28285e-12 Force max component initial, final = 0.61116 2.85595e-12 Final line search alpha, max atom move = 1 2.85595e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 85.60 Neigh | 0.026897 | 0.026897 | 0.026897 | 0.0 | 2.25 Comm | 0.034457 | 0.034457 | 0.034457 | 0.0 | 2.89 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.10 Other | | 0.1091 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 46 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 : 888398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888398 -380.78407 -380.78407 -113.09466 -574.75531 359.19429 -123.72295 -380.78407 0 888400 -380.78423 -380.78423 -24.719872 -43.399491 -7.6844644 -23.075662 -380.78423 0 888500 -380.78428 -380.78428 2.0468762 2.9293097 3.997651 -0.78633214 -380.78428 0 888600 -380.78428 -380.78428 -0.053192776 -0.14937819 -1.0194519 1.0092518 -380.78428 0 888700 -380.78428 -380.78428 -0.096764239 -0.01876665 -0.73450635 0.46298029 -380.78428 0 888800 -380.78428 -380.78428 6.4341277e-05 -0.0070749289 0.0020368891 0.0052310636 -380.78428 0 888900 -380.78428 -380.78428 -3.0657617e-06 -1.1976139e-05 2.4098555e-06 3.6899831e-07 -380.78428 0 889000 -380.78428 -380.78428 1.0538009e-07 -1.8431494e-07 3.1363913e-07 1.8681609e-07 -380.78428 0 889069 -380.78428 -380.78428 1.8625708e-09 4.6790263e-09 -4.0488702e-09 4.9575564e-09 -380.78428 0 Loop time of 0.853666 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784072974 -380.784279266 -380.784279266 Force two-norm initial, final = 0.601448 1.03261e-11 Force max component initial, final = 0.501506 4.32554e-12 Final line search alpha, max atom move = 1 4.32554e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72183 | 0.72183 | 0.72183 | 0.0 | 84.56 Neigh | 0.027064 | 0.027064 | 0.027064 | 0.0 | 3.17 Comm | 0.024864 | 0.024864 | 0.024864 | 0.0 | 2.91 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.0789 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889069 -380.7744 -380.7744 73.072172 -320.51427 469.26296 70.467828 -380.7744 0 889100 -380.77453 -380.77453 -0.43419394 2.4844167 -5.9315541 2.1445556 -380.77453 0 889200 -380.77454 -380.77454 -6.2922295 -3.0186923 -9.4042325 -6.4537635 -380.77454 0 889300 -380.77454 -380.77454 0.025012837 0.080470795 -0.041693511 0.036261227 -380.77454 0 889400 -380.77454 -380.77454 -0.0018207572 -0.0094488578 -0.019184451 0.023171037 -380.77454 0 889500 -380.77454 -380.77454 -4.7147839e-06 -0.00014090275 6.0192024e-05 6.656637e-05 -380.77454 0 889600 -380.77454 -380.77454 1.9144343e-07 -3.7771038e-07 8.6641803e-07 8.5622655e-08 -380.77454 0 889644 -380.77454 -380.77454 5.3784684e-09 1.3154667e-09 4.736926e-09 1.0083012e-08 -380.77454 0 Loop time of 0.690675 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.774403384 -380.774541158 -380.774541158 Force two-norm initial, final = 0.499803 1.87066e-11 Force max component initial, final = 0.409425 8.7976e-12 Final line search alpha, max atom move = 1 8.7976e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59582 | 0.59582 | 0.59582 | 0.0 | 86.27 Neigh | 0.010348 | 0.010348 | 0.010348 | 0.0 | 1.50 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.84 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.06409 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 889644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889644 -380.74133 -380.74133 249.80634 -49.168517 552.76617 245.82136 -380.74133 0 889700 -380.74155 -380.74155 3.1997307 11.253262 -4.3906008 2.7365312 -380.74155 0 889800 -380.74155 -380.74155 -1.3378636 -5.6166938 -4.4507305 6.0538334 -380.74155 0 889900 -380.74155 -380.74155 2.1831776 2.8550431 0.86064286 2.833847 -380.74155 0 890000 -380.74155 -380.74155 -0.010878644 0.90124739 -0.16541478 -0.76846855 -380.74155 0 890100 -380.74155 -380.74155 -0.00075036423 -0.00091408304 -0.00029584809 -0.0010411616 -380.74155 0 890200 -380.74155 -380.74155 5.5957933e-05 5.9691267e-05 5.3319969e-05 5.4862563e-05 -380.74155 0 890300 -380.74155 -380.74155 -2.6574196e-08 -8.2933543e-08 8.1608022e-08 -7.8397068e-08 -380.74155 0 890305 -380.74155 -380.74155 -3.1747401e-07 -4.0652492e-07 -3.8266391e-07 -1.632332e-07 -380.74155 0 Loop time of 0.802098 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.741333981 -380.741552934 -380.741552934 Force two-norm initial, final = 0.530597 5.32094e-10 Force max component initial, final = 0.482305 3.54829e-10 Final line search alpha, max atom move = 1 3.54829e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68557 | 0.68557 | 0.68557 | 0.0 | 85.47 Neigh | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.36 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 2.85 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.07377 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890305 -380.68931 -380.68931 378.35417 141.09044 581.25869 412.71337 -380.68931 0 890400 -380.68983 -380.68983 1.0504841 -8.0812648 2.4518486 8.7808683 -380.68983 0 890500 -380.68983 -380.68983 -1.1824983 -2.0081905 0.31716892 -1.8564734 -380.68983 0 890600 -380.68983 -380.68983 -0.098877294 0.1845262 -0.19594243 -0.28521565 -380.68983 0 890700 -380.68983 -380.68983 -0.032404321 -0.060136658 0.00057741434 -0.037653718 -380.68983 0 890800 -380.68983 -380.68983 1.4355037e-06 -2.026474e-06 1.3724766e-06 4.9605084e-06 -380.68983 0 890900 -380.68983 -380.68983 -5.1169111e-08 3.5414085e-07 1.9098685e-07 -6.9863503e-07 -380.68983 0 891000 -380.68983 -380.68983 1.8480569e-08 1.7914181e-08 4.5977642e-08 -8.4501155e-09 -380.68983 0 891004 -380.68983 -380.68983 1.2478445e-08 2.944415e-08 -8.5844463e-09 1.6575633e-08 -380.68983 0 Loop time of 0.863965 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.689311569 -380.689831315 -380.689831315 Force two-norm initial, final = 0.637343 3.10267e-11 Force max component initial, final = 0.507254 2.57044e-11 Final line search alpha, max atom move = 1 2.57044e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73926 | 0.73926 | 0.73926 | 0.0 | 85.57 Neigh | 0.018593 | 0.018593 | 0.018593 | 0.0 | 2.15 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 2.88 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.09 Other | | 0.08025 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 34 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 : 891004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891004 -380.62675 -380.62675 411.4828 142.79197 536.71359 554.94283 -380.62675 0 891100 -380.62783 -380.62783 -8.3647524 -9.0167751 -15.092252 -0.98523035 -380.62783 0 891200 -380.62785 -380.62785 -0.26009089 -0.37235739 1.0590706 -1.4669859 -380.62785 0 891300 -380.62785 -380.62785 0.052628389 0.83995632 0.0047206077 -0.68679176 -380.62785 0 891400 -380.62785 -380.62785 -0.029772061 -0.13006187 0.015280602 0.025465091 -380.62785 0 891500 -380.62785 -380.62785 -0.047601847 -0.054274788 -0.023361017 -0.065169736 -380.62785 0 891600 -380.62785 -380.62785 -0.0072294137 -0.0039877034 -0.0088426993 -0.0088578384 -380.62785 0 891645 -380.62785 -380.62785 0.0017331691 0.0010333023 0.0024503715 0.0017158333 -380.62785 0 Loop time of 0.802484 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626748401 -380.627848695 -380.627848695 Force two-norm initial, final = 0.692601 2.77856e-06 Force max component initial, final = 0.484418 2.13924e-06 Final line search alpha, max atom move = 1 2.13924e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65842 | 0.65842 | 0.65842 | 0.0 | 82.05 Neigh | 0.047615 | 0.047615 | 0.047615 | 0.0 | 5.93 Comm | 0.024368 | 0.024368 | 0.024368 | 0.0 | 3.04 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.0712 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 891645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891645 -380.5622 -380.5622 248.65882 -220.02391 423.90594 542.09443 -380.5622 0 891700 -380.56333 -380.56333 1.0280538 23.2517 6.6030217 -26.77056 -380.56333 0 891800 -380.56338 -380.56338 0.89575151 0.56239437 0.83367624 1.2911839 -380.56338 0 891900 -380.56338 -380.56338 -0.15912915 -0.16704087 -0.17346644 -0.13688014 -380.56338 0 892000 -380.56338 -380.56338 0.025346529 0.028170099 0.029069233 0.018800254 -380.56338 0 892066 -380.56338 -380.56338 1.9875004e-05 1.9389456e-05 1.7883057e-05 2.23525e-05 -380.56338 0 Loop time of 0.558365 on 1 procs for 421 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 = -380.562196113 -380.563383865 -380.563383865 Force two-norm initial, final = 0.638898 3.2905e-08 Force max component initial, final = 0.473346 1.95164e-08 Final line search alpha, max atom move = 1 1.95164e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44618 | 0.44618 | 0.44618 | 0.0 | 79.91 Neigh | 0.045727 | 0.045727 | 0.045727 | 0.0 | 8.19 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.12 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04846 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 892066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892066 -380.4997 -380.4997 67.646753 -537.72509 301.01372 439.65163 -380.4997 0 892100 -380.50052 -380.50052 -9.8520573 -9.8164373 -10.346261 -9.3934735 -380.50052 0 892200 -380.50057 -380.50057 7.19863 8.9812292 7.7261665 4.8884942 -380.50057 0 892300 -380.50057 -380.50057 0.73740933 0.55825379 -0.015789339 1.6697635 -380.50057 0 892400 -380.50057 -380.50057 -0.594161 -0.58866448 -0.49949969 -0.69431883 -380.50057 0 892500 -380.50057 -380.50057 -0.11536941 0.035195465 -0.18382543 -0.19747827 -380.50057 0 892600 -380.50057 -380.50057 -0.00027836196 -0.00044110035 -0.00064228921 0.00024830367 -380.50057 0 892700 -380.50057 -380.50057 1.9493227e-06 3.0503315e-06 -3.4186457e-06 6.2162824e-06 -380.50057 0 892800 -380.50057 -380.50057 -3.4171376e-08 -3.5138409e-08 -3.9133052e-08 -2.8242668e-08 -380.50057 0 892850 -380.50057 -380.50057 -7.1547331e-08 -1.0082933e-07 -1.0299239e-07 -1.0820277e-08 -380.50057 0 Loop time of 0.970735 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.499695822 -380.50057167 -380.50057167 Force two-norm initial, final = 0.665727 1.27126e-10 Force max component initial, final = 0.469624 8.99394e-11 Final line search alpha, max atom move = 1 8.99394e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82361 | 0.82361 | 0.82361 | 0.0 | 84.84 Neigh | 0.028315 | 0.028315 | 0.028315 | 0.0 | 2.92 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 2.92 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.09 Other | | 0.08943 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892850 -380.44735 -380.44735 16.181404 -493.25678 194.50055 347.30044 -380.44735 0 892900 -380.44788 -380.44788 -3.6087411 3.2026774 -2.8043 -11.224601 -380.44788 0 893000 -380.44792 -380.44792 -4.4810325 -3.2639373 -4.8419585 -5.3372016 -380.44792 0 893100 -380.44792 -380.44792 0.64398118 0.58368323 -0.32511978 1.6733801 -380.44792 0 893200 -380.44792 -380.44792 -0.012185347 -0.22833719 -0.40504831 0.59682946 -380.44792 0 893300 -380.44792 -380.44792 0.0052915072 0.0054070097 0.0053738218 0.0050936902 -380.44792 0 893400 -380.44792 -380.44792 -7.8766907e-08 -1.6376372e-07 -4.4383041e-07 3.7129341e-07 -380.44792 0 893500 -380.44792 -380.44792 -7.1671583e-09 5.7633927e-09 -3.7754735e-08 1.0489868e-08 -380.44792 0 893510 -380.44792 -380.44792 -7.174628e-08 -9.0353687e-08 -2.663091e-08 -9.8254243e-08 -380.44792 0 Loop time of 0.86511 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.447351778 -380.4479177 -380.4479177 Force two-norm initial, final = 0.556744 1.22375e-10 Force max component initial, final = 0.430823 8.58014e-11 Final line search alpha, max atom move = 1 8.58014e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71688 | 0.71688 | 0.71688 | 0.0 | 82.87 Neigh | 0.042166 | 0.042166 | 0.042166 | 0.0 | 4.87 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 2.99 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.07924 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 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 : 893510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893510 -380.41516 -380.41516 6.91979 -288.73885 85.783004 223.71522 -380.41516 0 893600 -380.41538 -380.41538 -1.3933787 0.76867802 -0.44188833 -4.5069259 -380.41538 0 893700 -380.41538 -380.41538 0.098414357 -0.76656924 -0.06487311 1.1266854 -380.41538 0 893800 -380.41538 -380.41538 -0.92823624 -0.6697853 -2.3199942 0.20507075 -380.41538 0 893900 -380.41538 -380.41538 -0.0078410046 0.084010442 -0.26622095 0.1586875 -380.41538 0 894000 -380.41538 -380.41538 -0.030404531 -0.023057532 -0.010928389 -0.057227672 -380.41538 0 894100 -380.41538 -380.41538 -5.5128527e-05 8.4880583e-05 -1.0793577e-05 -0.00023947259 -380.41538 0 894200 -380.41538 -380.41538 -1.0488462e-05 -4.6237119e-05 8.7393131e-06 6.032421e-06 -380.41538 0 894300 -380.41538 -380.41538 6.3070216e-09 1.5678156e-07 -2.001848e-07 6.2324306e-08 -380.41538 0 894400 -380.41538 -380.41538 6.8052164e-10 2.7285342e-09 8.7950122e-10 -1.5664705e-09 -380.41538 0 894489 -380.41538 -380.41538 -2.0123428e-10 3.3080096e-10 -1.9745325e-09 1.0400287e-09 -380.41538 0 Loop time of 1.22402 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.415155915 -380.415379485 -380.415379485 Force two-norm initial, final = 0.329572 2.15888e-12 Force max component initial, final = 0.252205 1.72468e-12 Final line search alpha, max atom move = 1 1.72468e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 85.30 Neigh | 0.029051 | 0.029051 | 0.029051 | 0.0 | 2.37 Comm | 0.035424 | 0.035424 | 0.035424 | 0.0 | 2.89 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.10 Other | | 0.1139 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894489 -380.40907 -380.40907 -6.0682181 -43.776535 -28.654403 54.226284 -380.40907 0 894500 -380.40909 -380.40909 -3.3162373 -8.4271565 7.3361967 -8.8577521 -380.40909 0 894600 -380.4091 -380.4091 -3.656089 -2.3328924 -2.1456642 -6.4897105 -380.4091 0 894700 -380.4091 -380.4091 -2.1235739 -2.2521644 -5.669162 1.5506049 -380.4091 0 894800 -380.4091 -380.4091 0.34420662 0.27905873 -0.88003817 1.6335993 -380.4091 0 894900 -380.4091 -380.4091 -0.0060890403 0.00064541528 -0.020296858 0.0013843216 -380.4091 0 895000 -380.4091 -380.4091 3.955368e-05 6.4530466e-07 0.00071120002 -0.00059318429 -380.4091 0 895100 -380.4091 -380.4091 2.1412388e-05 -1.6966182e-05 -0.00021490467 0.00029610802 -380.4091 0 895200 -380.4091 -380.4091 6.8770951e-07 8.1284106e-07 7.5224041e-07 4.9804706e-07 -380.4091 0 895300 -380.4091 -380.4091 -4.7098101e-09 2.890384e-09 -6.237025e-09 -1.0782789e-08 -380.4091 0 895400 -380.4091 -380.4091 2.5908845e-10 1.7037731e-09 1.721175e-10 -1.0986253e-09 -380.4091 0 895414 -380.4091 -380.4091 -7.2706326e-10 -3.2747906e-09 5.475536e-09 -4.3819351e-09 -380.4091 0 Loop time of 1.13679 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40906713 -380.40909936 -380.40909936 Force two-norm initial, final = 0.0672092 6.90545e-12 Force max component initial, final = 0.0473668 4.78298e-12 Final line search alpha, max atom move = 1 4.78298e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96024 | 0.96024 | 0.96024 | 0.0 | 84.47 Neigh | 0.036855 | 0.036855 | 0.036855 | 0.0 | 3.24 Comm | 0.033475 | 0.033475 | 0.033475 | 0.0 | 2.94 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.09 Other | | 0.1049 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895414 -380.42919 -380.42919 -34.046068 193.55712 -145.40126 -150.29406 -380.42919 0 895500 -380.42936 -380.42936 -0.34318848 -1.3000693 -2.1221613 2.3926652 -380.42936 0 895600 -380.42937 -380.42937 -0.5143495 0.65645567 0.060296684 -2.2598009 -380.42937 0 895700 -380.42937 -380.42937 0.71713175 1.0089994 0.66637213 0.4760237 -380.42937 0 895800 -380.42937 -380.42937 -0.02028135 -0.011308986 0.081203103 -0.13073817 -380.42937 0 895900 -380.42937 -380.42937 9.4192744e-05 0.00012350073 -0.001134253 0.0012933305 -380.42937 0 896000 -380.42937 -380.42937 -2.4901772e-06 -2.518856e-06 -2.3999104e-06 -2.5517651e-06 -380.42937 0 896030 -380.42937 -380.42937 -2.9384454e-07 -2.3019224e-07 -2.7613881e-07 -3.7520257e-07 -380.42937 0 Loop time of 0.75731 on 1 procs for 616 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 = -380.429189243 -380.429368165 -380.429368165 Force two-norm initial, final = 0.251759 5.01429e-10 Force max component initial, final = 0.169073 3.27757e-10 Final line search alpha, max atom move = 1 3.27757e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64664 | 0.64664 | 0.64664 | 0.0 | 85.39 Neigh | 0.017405 | 0.017405 | 0.017405 | 0.0 | 2.30 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 2.91 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Other | | 0.07036 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896030 -380.47032 -380.47032 -85.533149 371.71918 -262.14548 -366.17315 -380.47032 0 896100 -380.47093 -380.47093 3.9130271 -32.571976 5.570751 38.740306 -380.47093 0 896200 -380.47095 -380.47095 2.048227 1.1787945 2.7815562 2.1843302 -380.47095 0 896300 -380.47095 -380.47095 0.70214857 0.20450479 0.30198115 1.5999597 -380.47095 0 896400 -380.47095 -380.47095 0.5239286 0.9507105 0.039896898 0.5811784 -380.47095 0 896500 -380.47095 -380.47095 -0.0048456937 0.013361542 -0.026433571 -0.0014650515 -380.47095 0 896600 -380.47095 -380.47095 0.00012961912 0.0011743199 -0.00089406683 0.0001086043 -380.47095 0 896700 -380.47095 -380.47095 0.00031459455 0.00064625029 0.00050922209 -0.00021168873 -380.47095 0 896800 -380.47095 -380.47095 1.3551848e-09 1.7653557e-08 -1.5319219e-08 1.7312161e-09 -380.47095 0 896900 -380.47095 -380.47095 -9.4698675e-09 -1.2029138e-08 -7.9509117e-09 -8.4295528e-09 -380.47095 0 896969 -380.47095 -380.47095 -8.4620902e-09 -7.2893878e-09 -1.3336998e-08 -4.7598846e-09 -380.47095 0 Loop time of 1.1273 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.470320826 -380.470953292 -380.470953292 Force two-norm initial, final = 0.514656 1.41232e-11 Force max component initial, final = 0.324682 1.16498e-11 Final line search alpha, max atom move = 1 1.16498e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95145 | 0.95145 | 0.95145 | 0.0 | 84.40 Neigh | 0.038436 | 0.038436 | 0.038436 | 0.0 | 3.41 Comm | 0.033245 | 0.033245 | 0.033245 | 0.0 | 2.95 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.10 Other | | 0.1029 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896969 -380.52457 -380.52457 -208.35812 340.58609 -386.15613 -579.50433 -380.52457 0 897000 -380.52566 -380.52566 -4.8733549 -5.9889004 4.6265727 -13.257737 -380.52566 0 897100 -380.5258 -380.5258 -0.87207402 -4.5133678 -4.7465389 6.6436846 -380.5258 0 897200 -380.5258 -380.5258 -0.24326771 1.5719081 1.9755654 -4.2772766 -380.5258 0 897300 -380.5258 -380.5258 0.0076372084 -0.20486337 0.29644079 -0.068665797 -380.5258 0 897400 -380.5258 -380.5258 -6.9814612e-06 -1.2880217e-05 4.6624342e-05 -5.4688509e-05 -380.5258 0 897500 -380.5258 -380.5258 1.36619e-07 6.1341803e-07 1.283922e-06 -1.487483e-06 -380.5258 0 897600 -380.5258 -380.5258 3.1233399e-07 2.743629e-07 2.1804197e-07 4.445971e-07 -380.5258 0 897700 -380.5258 -380.5258 2.775061e-09 3.8223899e-09 8.8909025e-10 3.6137028e-09 -380.5258 0 897704 -380.5258 -380.5258 6.7225969e-09 -6.4362218e-10 2.1730597e-08 -9.1918375e-10 -380.5258 0 Loop time of 0.876214 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524569161 -380.525799759 -380.525799759 Force two-norm initial, final = 0.684352 1.97501e-11 Force max component initial, final = 0.506126 1.89788e-11 Final line search alpha, max atom move = 1 1.89788e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74261 | 0.74261 | 0.74261 | 0.0 | 84.75 Neigh | 0.025017 | 0.025017 | 0.025017 | 0.0 | 2.86 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 2.96 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.09 Other | | 0.08164 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 42 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 : 897704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897704 -380.58633 -380.58633 -425.92021 -3.9786221 -524.76127 -749.02073 -380.58633 0 897800 -380.58802 -380.58802 -31.02924 -43.5653 -41.711818 -7.8106006 -380.58802 0 897900 -380.58804 -380.58804 2.5160026 3.3908108 1.9887126 2.1684842 -380.58804 0 898000 -380.58804 -380.58804 -0.18191419 -1.2306958 -0.49856715 1.1835204 -380.58804 0 898100 -380.58804 -380.58804 -0.36374859 -0.44164149 -0.29819224 -0.35141202 -380.58804 0 898200 -380.58804 -380.58804 -0.00059389975 -0.00067334591 -0.00051520633 -0.00059314699 -380.58804 0 898300 -380.58804 -380.58804 -7.128926e-05 6.941821e-06 -0.00011357123 -0.00010723838 -380.58804 0 898400 -380.58804 -380.58804 -3.265611e-06 -2.4278214e-06 -3.7669782e-06 -3.6020334e-06 -380.58804 0 898500 -380.58804 -380.58804 1.3162987e-08 2.2190068e-08 9.136086e-09 8.1628062e-09 -380.58804 0 898522 -380.58804 -380.58804 7.7677273e-10 -1.0946011e-09 5.0497389e-09 -1.6248196e-09 -380.58804 0 Loop time of 0.998015 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.586328768 -380.588039393 -380.588039393 Force two-norm initial, final = 0.808735 7.63215e-12 Force max component initial, final = 0.654066 4.40894e-12 Final line search alpha, max atom move = 1 4.40894e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8099 | 0.8099 | 0.8099 | 0.0 | 81.15 Neigh | 0.067115 | 0.067115 | 0.067115 | 0.0 | 6.72 Comm | 0.031067 | 0.031067 | 0.031067 | 0.0 | 3.11 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.08881 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 898522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898522 -380.64926 -380.64926 -472.4856 -121.46843 -624.34599 -671.64239 -380.64926 0 898600 -380.65039 -380.65039 5.4698421 2.9715667 14.662566 -1.2246063 -380.65039 0 898700 -380.65041 -380.65041 -0.46030297 -0.31045183 -1.0408117 -0.029645349 -380.65041 0 898800 -380.65041 -380.65041 -0.17899412 -0.077691421 -0.28474106 -0.17454989 -380.65041 0 898900 -380.65041 -380.65041 0.055616018 -0.002078571 0.13842395 0.030502673 -380.65041 0 899000 -380.65041 -380.65041 -0.0037013486 -0.0065004696 -0.00552272 0.000919144 -380.65041 0 899007 -380.65041 -380.65041 0.0024649205 0.0027284467 0.0028833416 0.0017829733 -380.65041 0 Loop time of 0.605969 on 1 procs for 485 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 = -380.649259386 -380.650412235 -380.650412235 Force two-norm initial, final = 0.81448 3.84817e-06 Force max component initial, final = 0.586323 2.51688e-06 Final line search alpha, max atom move = 1 2.51688e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.491 | 0.491 | 0.491 | 0.0 | 81.03 Neigh | 0.041721 | 0.041721 | 0.041721 | 0.0 | 6.89 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 3.13 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.05363 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 899007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899007 -380.69941 -380.69941 -346.65449 53.054306 -651.53926 -441.47852 -380.69941 0 899100 -380.69987 -380.69987 0.72163438 2.6077359 -4.5101922 4.0673594 -380.69987 0 899200 -380.69989 -380.69989 1.3713294 1.0804055 1.752313 1.2812695 -380.69989 0 899300 -380.69989 -380.69989 0.15840767 -0.1045308 -0.26570072 0.84545452 -380.69989 0 899400 -380.69989 -380.69989 0.00034645558 -0.074298148 0.064253876 0.011083639 -380.69989 0 899500 -380.69989 -380.69989 1.0134806e-05 3.1387946e-05 2.4383557e-05 -2.5367087e-05 -380.69989 0 899600 -380.69989 -380.69989 -5.946411e-07 -4.5518001e-07 -5.9234285e-07 -7.3640044e-07 -380.69989 0 899637 -380.69989 -380.69989 4.5795674e-08 9.0811222e-08 1.8201441e-08 2.8374358e-08 -380.69989 0 Loop time of 0.768494 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 = -380.699408135 -380.699887157 -380.699887157 Force two-norm initial, final = 0.691012 8.6542e-11 Force max component initial, final = 0.568602 7.9218e-11 Final line search alpha, max atom move = 1 7.9218e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64908 | 0.64908 | 0.64908 | 0.0 | 84.46 Neigh | 0.023372 | 0.023372 | 0.023372 | 0.0 | 3.04 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 2.98 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.07221 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899637 -380.72592 -380.72592 -173.68647 302.89756 -612.28966 -211.66731 -380.72592 0 899700 -380.72615 -380.72615 15.175911 15.597464 20.118977 9.8112917 -380.72615 0 899800 -380.72616 -380.72616 -0.7868333 -0.43962152 4.225821 -6.1466994 -380.72616 0 899900 -380.72616 -380.72616 -0.6729854 -0.88723225 -0.78396139 -0.34776256 -380.72616 0 900000 -380.72616 -380.72616 -0.0025974349 -0.036737044 -0.0086402169 0.037584956 -380.72616 0 900100 -380.72616 -380.72616 0.0022894091 0.0024540321 0.0022435043 0.0021706909 -380.72616 0 900200 -380.72616 -380.72616 -2.0610041e-05 -1.9797126e-05 -3.5134839e-05 -6.8981574e-06 -380.72616 0 900300 -380.72616 -380.72616 1.4682073e-08 1.0924521e-08 -7.511321e-09 4.0633019e-08 -380.72616 0 900366 -380.72616 -380.72616 4.6609671e-09 8.5557577e-09 -1.9041847e-09 7.3313284e-09 -380.72616 0 Loop time of 0.892181 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.725920607 -380.726161891 -380.726161891 Force two-norm initial, final = 0.624625 1.07535e-11 Force max component initial, final = 0.534235 7.46186e-12 Final line search alpha, max atom move = 1 7.46186e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74071 | 0.74071 | 0.74071 | 0.0 | 83.02 Neigh | 0.039827 | 0.039827 | 0.039827 | 0.0 | 4.46 Comm | 0.027422 | 0.027422 | 0.027422 | 0.0 | 3.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.08322 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 68 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 : 900366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900366 -380.72371 -380.72371 11.780943 547.52273 -527.91322 15.733317 -380.72371 0 900400 -380.72393 -380.72393 -0.15448461 -0.95435157 3.1027503 -2.6118526 -380.72393 0 900500 -380.72393 -380.72393 -2.3211254 -3.3910118 -3.5888209 0.016456483 -380.72393 0 900600 -380.72393 -380.72393 1.6309462 1.4956925 1.6008489 1.7962971 -380.72393 0 900700 -380.72393 -380.72393 0.29635228 0.45058633 1.5113828 -1.0729123 -380.72393 0 900800 -380.72393 -380.72393 0.70864474 -0.20245362 0.54882136 1.7795665 -380.72393 0 900900 -380.72393 -380.72393 -0.29861024 -0.27472821 -0.42311292 -0.19798959 -380.72393 0 901000 -380.72393 -380.72393 0.010619829 -0.0043719253 0.0055489626 0.030682451 -380.72393 0 901100 -380.72393 -380.72393 0.00010485369 0.00035719573 0.00035523069 -0.00039786536 -380.72393 0 901200 -380.72393 -380.72393 9.8203483e-09 -1.9785845e-08 -4.3482403e-08 9.2729293e-08 -380.72393 0 901257 -380.72393 -380.72393 1.3517713e-08 5.8278488e-09 -1.157576e-09 3.5882865e-08 -380.72393 0 Loop time of 1.01663 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.723710653 -380.723932306 -380.723932306 Force two-norm initial, final = 0.663832 3.2268e-11 Force max component initial, final = 0.477673 3.13053e-11 Final line search alpha, max atom move = 1 3.13053e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88056 | 0.88056 | 0.88056 | 0.0 | 86.62 Neigh | 0.0072212 | 0.0072212 | 0.0072212 | 0.0 | 0.71 Comm | 0.029507 | 0.029507 | 0.029507 | 0.0 | 2.90 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.11 Other | | 0.09806 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901257 -380.69069 -380.69069 172.03416 707.70021 -425.17825 233.58052 -380.69069 0 901300 -380.69101 -380.69101 -2.5798689 -1.6028787 -6.2736104 0.13688241 -380.69101 0 901400 -380.69102 -380.69102 -0.98591957 -1.1149272 -0.4483604 -1.3944711 -380.69102 0 901500 -380.69102 -380.69102 -0.21362323 -0.19522056 -0.062501999 -0.38314714 -380.69102 0 901600 -380.69102 -380.69102 -0.32478813 -0.6437385 0.16288578 -0.49351168 -380.69102 0 901700 -380.69102 -380.69102 -0.018843702 -0.03601804 -0.05006538 0.029552314 -380.69102 0 901800 -380.69102 -380.69102 -4.0073036e-06 8.4597909e-06 7.3953939e-05 -9.4435641e-05 -380.69102 0 901900 -380.69102 -380.69102 -7.1443778e-06 -6.5964234e-06 -7.3883882e-06 -7.4483218e-06 -380.69102 0 902000 -380.69102 -380.69102 1.0180397e-08 -2.6430053e-08 7.6513525e-08 -1.9542283e-08 -380.69102 0 902099 -380.69102 -380.69102 4.3572182e-09 1.0673543e-08 5.0016437e-09 -2.6035322e-09 -380.69102 0 Loop time of 1.01867 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.690687641 -380.691018626 -380.691018626 Force two-norm initial, final = 0.749149 1.17937e-11 Force max component initial, final = 0.617421 9.3086e-12 Final line search alpha, max atom move = 1 9.3086e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87305 | 0.87305 | 0.87305 | 0.0 | 85.71 Neigh | 0.016551 | 0.016551 | 0.016551 | 0.0 | 1.62 Comm | 0.029883 | 0.029883 | 0.029883 | 0.0 | 2.93 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.10 Other | | 0.098 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902099 -380.62618 -380.62618 265.28024 715.00209 -327.43725 408.27587 -380.62618 0 902100 -380.62634 -380.62634 -306.67138 -119.01561 -503.94346 -297.05508 -380.62634 0 902200 -380.62668 -380.62668 0.17683523 -2.2437989 0.96398303 1.8103216 -380.62668 0 902300 -380.62668 -380.62668 0.16337319 2.0037971 -0.54755914 -0.96611844 -380.62668 0 902400 -380.62668 -380.62668 0.33828781 0.1342081 0.5105977 0.37005763 -380.62668 0 902500 -380.62668 -380.62668 -0.017024309 -0.017019647 -0.0165759 -0.01747738 -380.62668 0 902600 -380.62668 -380.62668 4.3333332e-06 1.4047276e-06 6.3374024e-06 5.2578696e-06 -380.62668 0 902692 -380.62668 -380.62668 1.6095539e-08 5.2834789e-09 -4.1363588e-08 8.4366726e-08 -380.62668 0 Loop time of 0.720031 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626177975 -380.626681431 -380.626681431 Force two-norm initial, final = 0.774846 8.23129e-11 Force max component initial, final = 0.623858 7.36162e-11 Final line search alpha, max atom move = 1 7.36162e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61262 | 0.61262 | 0.61262 | 0.0 | 85.08 Neigh | 0.016845 | 0.016845 | 0.016845 | 0.0 | 2.34 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 2.93 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.06864 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902692 -380.53071 -380.53071 282.882 583.61367 -248.83624 513.86856 -380.53071 0 902700 -380.53118 -380.53118 -13.758059 25.026837 -39.453119 -26.847895 -380.53118 0 902800 -380.53142 -380.53142 0.51563865 -2.3520659 3.6518303 0.24715151 -380.53142 0 902900 -380.53142 -380.53142 -0.72772325 -0.2114524 -1.1359375 -0.83577988 -380.53142 0 903000 -380.53142 -380.53142 -0.062531152 -0.64675009 0.89973194 -0.44057531 -380.53142 0 903100 -380.53142 -380.53142 -0.0012897253 -0.0021332009 -0.003372442 0.0016364672 -380.53142 0 903200 -380.53142 -380.53142 -2.0333491e-05 -1.8879309e-05 -2.0800967e-05 -2.1320198e-05 -380.53142 0 903249 -380.53142 -380.53142 1.3257611e-06 1.0283082e-06 1.183818e-06 1.7651571e-06 -380.53142 0 Loop time of 0.661159 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.530706839 -380.531420328 -380.531420328 Force two-norm initial, final = 0.716289 2.3374e-09 Force max component initial, final = 0.509305 1.54042e-09 Final line search alpha, max atom move = 1 1.54042e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.555 | 0.555 | 0.555 | 0.0 | 83.94 Neigh | 0.023254 | 0.023254 | 0.023254 | 0.0 | 3.52 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 3.00 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.06229 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903249 -380.40678 -380.40678 235.27149 335.23838 -201.25628 571.83236 -380.40678 0 903300 -380.4078 -380.4078 -49.800466 -79.398602 -26.93075 -43.072047 -380.4078 0 903400 -380.40785 -380.40785 0.87865168 0.40454083 1.3381812 0.89323296 -380.40785 0 903500 -380.40785 -380.40785 -0.34514778 0.19664076 -1.2678979 0.0358138 -380.40785 0 903600 -380.40785 -380.40785 -0.021773979 0.00040153968 -0.062435449 -0.0032880274 -380.40785 0 903700 -380.40785 -380.40785 0.0012254772 0.001045131 0.0012399408 0.0013913597 -380.40785 0 903800 -380.40785 -380.40785 1.4275025e-07 7.3751741e-07 -2.5447331e-07 -5.4793337e-08 -380.40785 0 903900 -380.40785 -380.40785 -1.4468776e-08 6.5522563e-08 -7.1097055e-08 -3.7831838e-08 -380.40785 0 903927 -380.40785 -380.40785 8.1658159e-10 7.5105086e-10 6.6742193e-11 1.6319517e-09 -380.40785 0 Loop time of 0.808758 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.406783234 -380.407846441 -380.407846441 Force two-norm initial, final = 0.612917 2.57301e-12 Force max component initial, final = 0.499119 1.42433e-12 Final line search alpha, max atom move = 1 1.42433e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67222 | 0.67222 | 0.67222 | 0.0 | 83.12 Neigh | 0.034849 | 0.034849 | 0.034849 | 0.0 | 4.31 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 3.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.07599 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 903927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903927 -380.25849 -380.25849 120.63204 -54.896565 -203.60169 620.39437 -380.25849 0 904000 -380.26022 -380.26022 -34.704907 13.737547 -57.593081 -60.259187 -380.26022 0 904100 -380.26025 -380.26025 -3.6740639 -2.1204801 -4.5663457 -4.3353658 -380.26025 0 904200 -380.26025 -380.26025 0.26545979 -0.11637654 0.48902032 0.42373559 -380.26025 0 904300 -380.26025 -380.26025 -0.34928325 -0.74085927 0.078099232 -0.38508972 -380.26025 0 904400 -380.26025 -380.26025 -0.018050731 -0.030732198 -0.010398438 -0.013021556 -380.26025 0 904500 -380.26025 -380.26025 -9.2923112e-05 -0.0003493493 -9.2607888e-05 0.00016318785 -380.26025 0 904600 -380.26025 -380.26025 -1.142147e-05 -7.1748472e-06 -1.5732869e-05 -1.1356694e-05 -380.26025 0 904617 -380.26025 -380.26025 6.0601068e-06 7.1529397e-06 4.4090784e-06 6.6183023e-06 -380.26025 0 Loop time of 0.85874 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258492336 -380.260254905 -380.260254905 Force two-norm initial, final = 0.58716 1.69678e-08 Force max component initial, final = 0.541604 6.24607e-09 Final line search alpha, max atom move = 1 6.24607e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71006 | 0.71006 | 0.71006 | 0.0 | 82.69 Neigh | 0.041479 | 0.041479 | 0.041479 | 0.0 | 4.83 Comm | 0.026518 | 0.026518 | 0.026518 | 0.0 | 3.09 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Other | | 0.07972 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 69 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 : 904617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904617 -380.09134 -380.09134 31.560776 -391.86674 -190.12312 676.67219 -380.09134 0 904700 -380.09427 -380.09427 11.309825 11.109007 17.20645 5.6140166 -380.09427 0 904800 -380.09431 -380.09431 2.1782788 4.0202672 -3.1508401 5.6654092 -380.09431 0 904900 -380.09431 -380.09431 0.36785086 -0.4386245 0.76621509 0.77596199 -380.09431 0 905000 -380.09431 -380.09431 -0.10733984 -0.69129459 -0.17643326 0.54570833 -380.09431 0 905100 -380.09431 -380.09431 -0.017566769 -0.020435322 -0.0017233785 -0.030541608 -380.09431 0 905200 -380.09431 -380.09431 -0.00018328842 0.00018247719 -0.00041870112 -0.00031364132 -380.09431 0 905300 -380.09431 -380.09431 -4.8631499e-06 -2.4826749e-06 2.8502258e-05 -4.0609032e-05 -380.09431 0 905400 -380.09431 -380.09431 3.05749e-09 -2.1529767e-09 1.8548463e-08 -7.2230164e-09 -380.09431 0 905500 -380.09431 -380.09431 9.0646996e-10 -1.9977437e-09 2.0663482e-09 2.6508053e-09 -380.09431 0 905507 -380.09431 -380.09431 1.2651033e-09 1.6355926e-09 -1.5431576e-09 3.702875e-09 -380.09431 0 Loop time of 1.1047 on 1 procs for 890 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 = -380.091339106 -380.09431298 -380.09431298 Force two-norm initial, final = 0.722538 4.65978e-12 Force max component initial, final = 0.59082 3.23197e-12 Final line search alpha, max atom move = 1 3.23197e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90619 | 0.90619 | 0.90619 | 0.0 | 82.03 Neigh | 0.062375 | 0.062375 | 0.062375 | 0.0 | 5.65 Comm | 0.033933 | 0.033933 | 0.033933 | 0.0 | 3.07 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.10 Other | | 0.1009 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 905507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905507 -379.91496 -379.91496 54.011499 -472.02707 -92.535247 726.59682 -379.91496 0 905600 -379.91946 -379.91946 -21.572263 -12.073094 -51.646544 -0.99715128 -379.91946 0 905700 -379.91949 -379.91949 2.4194363 0.2795991 3.8649165 3.1137933 -379.91949 0 905800 -379.9195 -379.9195 0.49064512 -4.7280159 2.8994662 3.300485 -379.9195 0 905900 -379.9195 -379.9195 0.14200264 0.19639311 -0.094011735 0.32362654 -379.9195 0 906000 -379.9195 -379.9195 -0.15646297 0.10164085 -0.28812012 -0.28290962 -379.9195 0 906100 -379.9195 -379.9195 -0.051088513 -0.24909686 -0.12083336 0.21666468 -379.9195 0 906200 -379.9195 -379.9195 -0.020845605 -0.0058156789 0.015098532 -0.071819667 -379.9195 0 906300 -379.9195 -379.9195 -0.0006570126 -0.00038733023 -0.00058665419 -0.00099705337 -379.9195 0 906400 -379.9195 -379.9195 -1.2004841e-06 1.0545367e-06 -1.2284277e-06 -3.4275613e-06 -379.9195 0 906500 -379.9195 -379.9195 3.4181059e-08 4.8120911e-08 5.4902132e-08 -4.7986471e-10 -379.9195 0 906506 -379.9195 -379.9195 1.755453e-08 7.7558159e-09 2.2206961e-08 2.2700813e-08 -379.9195 0 Loop time of 1.24632 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.914955508 -379.919499579 -379.919499579 Force two-norm initial, final = 0.787811 3.07095e-11 Force max component initial, final = 0.634507 1.98176e-11 Final line search alpha, max atom move = 1 1.98176e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 83.30 Neigh | 0.053519 | 0.053519 | 0.053519 | 0.0 | 4.29 Comm | 0.037502 | 0.037502 | 0.037502 | 0.0 | 3.01 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.10 Other | | 0.1158 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906506 -379.74179 -379.74179 122.02644 -392.12582 18.910251 739.29488 -379.74179 0 906600 -379.74761 -379.74761 15.918942 3.4374415 38.713691 5.6056932 -379.74761 0 906700 -379.74763 -379.74763 -1.5438337 -1.342808 -0.63944248 -2.6492507 -379.74763 0 906800 -379.74763 -379.74763 -2.0329271 -0.68949148 -2.5151736 -2.8941161 -379.74763 0 906900 -379.74763 -379.74763 0.11386248 0.21353431 -0.020170847 0.14822396 -379.74763 0 907000 -379.74763 -379.74763 -0.0067903889 -0.0054831484 -0.0062369176 -0.0086511008 -379.74763 0 907100 -379.74763 -379.74763 1.5124864e-05 -3.2347054e-05 -1.5140402e-05 9.2862047e-05 -379.74763 0 907200 -379.74763 -379.74763 -1.6485647e-07 -1.8127617e-07 -1.582272e-07 -1.5506605e-07 -379.74763 0 907300 -379.74763 -379.74763 9.4793703e-09 -6.2099465e-08 8.9200295e-08 1.3372808e-09 -379.74763 0 907375 -379.74763 -379.74763 -7.3769616e-09 2.9780876e-09 -9.1755033e-09 -1.5933469e-08 -379.74763 0 Loop time of 1.06094 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 = -379.741789099 -379.747631838 -379.747631838 Force two-norm initial, final = 0.765593 1.70005e-11 Force max component initial, final = 0.64577 1.39151e-11 Final line search alpha, max atom move = 1 1.39151e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87641 | 0.87641 | 0.87641 | 0.0 | 82.61 Neigh | 0.05219 | 0.05219 | 0.05219 | 0.0 | 4.92 Comm | 0.032884 | 0.032884 | 0.032884 | 0.0 | 3.10 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.09 Other | | 0.09828 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 907375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907375 -379.75697 -379.75697 -11.83099 -14.26574 25.075852 -46.303083 -379.75697 0 907400 -379.75699 -379.75699 -0.83537805 0.027846943 -3.4160136 0.88203248 -379.75699 0 907500 -379.75699 -379.75699 -0.98969846 -0.74695748 -0.77510755 -1.4470303 -379.75699 0 907600 -379.75699 -379.75699 -0.015737297 -0.0002175804 -0.095119025 0.048124716 -379.75699 0 907700 -379.75699 -379.75699 0.00010863405 -0.00030213914 1.2793716e-05 0.00061524759 -379.75699 0 907800 -379.75699 -379.75699 -1.4142017e-08 2.2146723e-06 -2.0448849e-06 -2.122134e-07 -379.75699 0 907866 -379.75699 -379.75699 2.3025137e-07 -6.131368e-08 3.1128478e-07 4.4078301e-07 -379.75699 0 Loop time of 0.58143 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.756974601 -379.756990704 -379.756990704 Force two-norm initial, final = 0.0488504 4.79322e-10 Force max component initial, final = 0.0404624 3.85186e-10 Final line search alpha, max atom move = 1 3.85186e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50371 | 0.50371 | 0.50371 | 0.0 | 86.63 Neigh | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 0.59 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 2.91 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05666 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 907866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907866 -379.59274 -379.59274 144.88623 -285.28161 27.937181 692.00313 -379.59274 0 907900 -379.59806 -379.59806 28.294018 -49.715713 112.32915 22.268616 -379.59806 0 908000 -379.59845 -379.59845 -5.9063373 -16.709728 -8.8284476 7.8191632 -379.59845 0 908100 -379.59846 -379.59846 -1.3943936 -1.0554607 -0.085598031 -3.0421222 -379.59846 0 908200 -379.59846 -379.59846 -0.20685492 0.067117228 0.28965048 -0.97733246 -379.59846 0 908300 -379.59846 -379.59846 -0.017539377 -0.1144025 -0.047897452 0.10968181 -379.59846 0 908400 -379.59846 -379.59846 -0.0043024629 -0.00022803063 -0.019746087 0.0070667285 -379.59846 0 908500 -379.59846 -379.59846 3.3179313e-05 0.00012804311 -0.00062054061 0.00059203543 -379.59846 0 908600 -379.59846 -379.59846 1.072867e-08 -1.3431825e-06 2.2342582e-06 -8.5888976e-07 -379.59846 0 908651 -379.59846 -379.59846 -4.2371575e-07 -2.1185426e-07 -6.2013071e-07 -4.3916229e-07 -379.59846 0 Loop time of 0.978022 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.592738147 -379.598457633 -379.598457633 Force two-norm initial, final = 0.691461 6.92745e-10 Force max component initial, final = 0.604699 5.42044e-10 Final line search alpha, max atom move = 1 5.42044e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79515 | 0.79515 | 0.79515 | 0.0 | 81.30 Neigh | 0.063906 | 0.063906 | 0.063906 | 0.0 | 6.53 Comm | 0.030339 | 0.030339 | 0.030339 | 0.0 | 3.10 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.08751 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 908651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908651 -379.45307 -379.45307 154.327 -184.97419 -5.6986014 653.65378 -379.45307 0 908700 -379.45803 -379.45803 -41.241755 -149.95676 145.65956 -119.42806 -379.45803 0 908800 -379.45834 -379.45834 1.843236 2.2613926 12.008389 -8.7400741 -379.45834 0 908900 -379.45836 -379.45836 4.4083167 -3.0593904 6.6287593 9.6555812 -379.45836 0 909000 -379.45836 -379.45836 -1.3594955 -1.3771687 -0.10698496 -2.5943328 -379.45836 0 909100 -379.45836 -379.45836 0.16428043 -0.012810219 -0.095814768 0.60146627 -379.45836 0 909200 -379.45836 -379.45836 0.0050035048 0.0035990615 0.0088636691 0.0025477837 -379.45836 0 909300 -379.45836 -379.45836 0.00065488032 0.00066866963 0.0013025847 -6.6133478e-06 -379.45836 0 909400 -379.45836 -379.45836 -1.5837303e-05 -1.4762915e-05 -1.4445075e-05 -1.830392e-05 -379.45836 0 909500 -379.45836 -379.45836 9.2966674e-09 6.4897547e-09 6.063811e-09 1.5336437e-08 -379.45836 0 909546 -379.45836 -379.45836 -2.8813317e-09 6.0876625e-09 -9.7135198e-09 -5.0181378e-09 -379.45836 0 Loop time of 1.20314 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.453068439 -379.458363386 -379.458363386 Force two-norm initial, final = 0.628594 1.15027e-11 Force max component initial, final = 0.57145 8.49512e-12 Final line search alpha, max atom move = 1 8.49512e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94239 | 0.94239 | 0.94239 | 0.0 | 78.33 Neigh | 0.11515 | 0.11515 | 0.11515 | 0.0 | 9.57 Comm | 0.038938 | 0.038938 | 0.038938 | 0.0 | 3.24 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.09 Other | | 0.1054 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 189 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909546 -379.3369 -379.3369 144.05994 -130.12676 -69.202287 631.50887 -379.3369 0 909600 -379.34116 -379.34116 -28.040392 -25.785533 -8.3701343 -49.965509 -379.34116 0 909700 -379.34145 -379.34145 0.61894169 13.593938 -5.6702843 -6.0668283 -379.34145 0 909800 -379.34145 -379.34145 0.53822973 0.83870196 0.34645846 0.42952876 -379.34145 0 909900 -379.34145 -379.34145 -0.0066705062 -0.0059552295 -0.0075917605 -0.0064645285 -379.34145 0 910000 -379.34145 -379.34145 -1.4187027e-05 4.5234338e-06 -2.2419526e-05 -2.4664987e-05 -379.34145 0 910100 -379.34145 -379.34145 -1.9299764e-09 3.2176282e-07 -2.8687868e-07 -4.0674066e-08 -379.34145 0 910199 -379.34145 -379.34145 1.0061032e-08 1.06528e-08 3.3218085e-09 1.6208487e-08 -379.34145 0 Loop time of 0.840801 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.336904333 -379.341452801 -379.341452801 Force two-norm initial, final = 0.594063 1.83461e-11 Force max component initial, final = 0.552363 1.41758e-11 Final line search alpha, max atom move = 1 1.41758e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67806 | 0.67806 | 0.67806 | 0.0 | 80.64 Neigh | 0.061165 | 0.061165 | 0.061165 | 0.0 | 7.27 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 3.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.09 Other | | 0.0746 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910199 -379.24655 -379.24655 87.189323 -179.18681 -154.06765 594.82243 -379.24655 0 910200 -379.24666 -379.24666 -132.77751 -133.47336 -121.50713 -143.35204 -379.24666 0 910300 -379.2498 -379.2498 -13.80436 -12.802007 -4.5168709 -24.094201 -379.2498 0 910400 -379.24985 -379.24985 6.1939256 12.868558 5.3092804 0.40393856 -379.24985 0 910500 -379.24985 -379.24985 -0.20373007 -3.5530552 -2.2846184 5.2264834 -379.24985 0 910600 -379.24985 -379.24985 0.033937319 -0.052945822 0.00050410866 0.15425367 -379.24985 0 910700 -379.24985 -379.24985 0.010602712 0.054119589 -0.036321291 0.014009838 -379.24985 0 910800 -379.24985 -379.24985 0.003941573 0.0011510183 0.0097479579 0.00092574271 -379.24985 0 910900 -379.24985 -379.24985 0.00059364485 0.0012375699 -0.0014396379 0.0019830025 -379.24985 0 911000 -379.24985 -379.24985 1.961526e-06 -8.2734394e-06 -6.3757845e-06 2.0533802e-05 -379.24985 0 911082 -379.24985 -379.24985 3.6290958e-07 4.1995994e-07 3.4556003e-07 3.2320876e-07 -379.24985 0 Loop time of 1.13456 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246547239 -379.249851565 -379.249851565 Force two-norm initial, final = 0.576158 5.56142e-10 Force max component initial, final = 0.520532 3.67704e-10 Final line search alpha, max atom move = 1 3.67704e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92156 | 0.92156 | 0.92156 | 0.0 | 81.23 Neigh | 0.074191 | 0.074191 | 0.074191 | 0.0 | 6.54 Comm | 0.035096 | 0.035096 | 0.035096 | 0.0 | 3.09 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.09 Other | | 0.1025 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 911082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911082 -379.17996 -379.17996 -40.014328 -406.17135 -199.69545 485.82381 -379.17996 0 911100 -379.18119 -379.18119 -50.123044 -39.216364 -83.427502 -27.725265 -379.18119 0 911200 -379.18161 -379.18161 28.987388 32.22189 44.651775 10.088497 -379.18161 0 911300 -379.18162 -379.18162 -0.19106756 -1.737203 0.51793989 0.64606038 -379.18162 0 911400 -379.18162 -379.18162 0.69254286 0.56029841 -0.3779784 1.8953086 -379.18162 0 911500 -379.18162 -379.18162 0.013104111 0.10025893 -0.10148522 0.040538622 -379.18162 0 911600 -379.18162 -379.18162 -0.00032647126 -0.00033072939 -0.00030932132 -0.00033936307 -379.18162 0 911700 -379.18162 -379.18162 1.3221624e-07 -3.9024617e-06 4.8737976e-06 -5.7468724e-07 -379.18162 0 911800 -379.18162 -379.18162 -5.4010613e-10 -7.5210372e-08 -5.7271774e-08 1.3086183e-07 -379.18162 0 911897 -379.18162 -379.18162 -5.9976918e-10 5.5853794e-10 -2.5019721e-09 1.4412658e-10 -379.18162 0 Loop time of 1.04108 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.17996175 -379.1816186 -379.1816186 Force two-norm initial, final = 0.58715 5.44244e-12 Force max component initial, final = 0.425321 2.19092e-12 Final line search alpha, max atom move = 1 2.19092e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84848 | 0.84848 | 0.84848 | 0.0 | 81.50 Neigh | 0.065777 | 0.065777 | 0.065777 | 0.0 | 6.32 Comm | 0.032113 | 0.032113 | 0.032113 | 0.0 | 3.08 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.09 Other | | 0.09359 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 911897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911897 -379.13256 -379.13256 -134.23656 -552.40878 -186.97521 336.67433 -379.13256 0 911900 -379.13268 -379.13268 6.3844549 35.481806 3.8945258 -20.222967 -379.13268 0 912000 -379.13315 -379.13315 -59.334122 -46.767087 -61.936278 -69.299001 -379.13315 0 912100 -379.13318 -379.13318 4.0839886 5.0752524 3.5667425 3.6099709 -379.13318 0 912200 -379.13318 -379.13318 0.50419407 0.84736512 0.8148879 -0.14967081 -379.13318 0 912300 -379.13318 -379.13318 0.082022951 0.069479459 -0.013974641 0.19056403 -379.13318 0 912400 -379.13318 -379.13318 -0.06083962 0.16652545 -0.050641206 -0.2984031 -379.13318 0 912500 -379.13318 -379.13318 -0.016745899 -0.020055223 -0.013984443 -0.01619803 -379.13318 0 912600 -379.13318 -379.13318 -0.011320201 -0.0053306353 -0.013666277 -0.01496369 -379.13318 0 912700 -379.13318 -379.13318 -1.2723864e-05 -2.70015e-05 1.9362744e-05 -3.0532835e-05 -379.13318 0 912800 -379.13318 -379.13318 6.0596171e-08 5.4392445e-08 3.8119256e-08 8.9276811e-08 -379.13318 0 912861 -379.13318 -379.13318 1.5482359e-08 6.7966767e-08 1.4621903e-09 -2.2981879e-08 -379.13318 0 Loop time of 1.20247 on 1 procs for 964 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.132561514 -379.133180868 -379.133180868 Force two-norm initial, final = 0.591028 6.38724e-11 Force max component initial, final = 0.483714 5.9535e-11 Final line search alpha, max atom move = 1 5.9535e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 83.48 Neigh | 0.051081 | 0.051081 | 0.051081 | 0.0 | 4.25 Comm | 0.035936 | 0.035936 | 0.035936 | 0.0 | 2.99 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.09 Other | | 0.1103 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 912861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912861 -379.10472 -379.10472 -106.71153 -390.93015 -129.94368 200.73925 -379.10472 0 912900 -379.1049 -379.1049 -6.9908496 -13.674769 4.1474392 -11.445219 -379.1049 0 913000 -379.10493 -379.10493 7.0357544 7.0380211 10.355332 3.7139101 -379.10493 0 913100 -379.10493 -379.10493 -5.6002023 -6.0369188 -8.0306467 -2.7330415 -379.10493 0 913200 -379.10493 -379.10493 2.3863236 2.6072583 2.8970319 1.6546805 -379.10493 0 913300 -379.10493 -379.10493 -0.0043671005 -0.018035602 -0.0059332335 0.010867535 -379.10493 0 913400 -379.10493 -379.10493 5.7984826e-06 0.00036216541 -0.00010591801 -0.00023885196 -379.10493 0 913500 -379.10493 -379.10493 5.0135363e-06 -2.1764262e-06 1.0353934e-05 6.8631012e-06 -379.10493 0 913600 -379.10493 -379.10493 -6.8571975e-08 -6.9380069e-07 2.2244866e-06 -1.7364018e-06 -379.10493 0 913700 -379.10493 -379.10493 6.0355952e-09 3.2402716e-09 -1.9638816e-09 1.6830396e-08 -379.10493 0 913744 -379.10493 -379.10493 2.2339728e-08 1.3365273e-08 2.899755e-08 2.465636e-08 -379.10493 0 Loop time of 1.10211 on 1 procs for 883 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.104724716 -379.104934546 -379.104934546 Force two-norm initial, final = 0.401835 3.53894e-11 Force max component initial, final = 0.342329 2.53924e-11 Final line search alpha, max atom move = 1 2.53924e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92091 | 0.92091 | 0.92091 | 0.0 | 83.56 Neigh | 0.046009 | 0.046009 | 0.046009 | 0.0 | 4.17 Comm | 0.032777 | 0.032777 | 0.032777 | 0.0 | 2.97 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.09 Other | | 0.1012 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913744 -379.09881 -379.09881 -23.155384 -73.51578 -44.349665 48.399292 -379.09881 0 913800 -379.09884 -379.09884 -7.0711775 -15.896838 3.1646097 -8.4813042 -379.09884 0 913900 -379.09885 -379.09885 11.306269 15.790746 6.9864488 11.141613 -379.09885 0 914000 -379.09885 -379.09885 0.72085399 0.34416059 0.77571551 1.0426859 -379.09885 0 914100 -379.09885 -379.09885 0.0015916519 0.0056017663 -0.026627228 0.025800417 -379.09885 0 914200 -379.09885 -379.09885 2.2994043e-05 -0.0013150729 0.0013692012 1.4853797e-05 -379.09885 0 914300 -379.09885 -379.09885 2.3521243e-08 3.7113923e-07 3.6552084e-07 -6.6609634e-07 -379.09885 0 914371 -379.09885 -379.09885 2.1525883e-09 4.7724387e-09 -1.1989829e-09 2.884309e-09 -379.09885 0 Loop time of 0.812121 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.098811691 -379.09885416 -379.09885416 Force two-norm initial, final = 0.0869074 1.97267e-11 Force max component initial, final = 0.0643755 4.41533e-12 Final line search alpha, max atom move = 1 4.41533e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6606 | 0.6606 | 0.6606 | 0.0 | 81.34 Neigh | 0.0527 | 0.0527 | 0.0527 | 0.0 | 6.49 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 3.08 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.07291 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 88 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 : 914371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914371 -379.11549 -379.11549 61.501492 268.15715 47.680675 -131.33335 -379.11549 0 914400 -379.11558 -379.11558 12.100257 9.6163257 14.496276 12.188169 -379.11558 0 914500 -379.1156 -379.1156 0.49432504 -1.6179924 -4.3501058 7.4510733 -379.1156 0 914600 -379.11561 -379.11561 -2.1621655 -4.1474821 -6.639372 4.3003577 -379.11561 0 914700 -379.11561 -379.11561 0.025076094 0.14760712 0.24536248 -0.31774132 -379.11561 0 914800 -379.11561 -379.11561 -0.21565679 -0.31087928 -0.26304189 -0.073049184 -379.11561 0 914900 -379.11561 -379.11561 0.0014293269 0.0029051986 -0.00093593281 0.002318715 -379.11561 0 915000 -379.11561 -379.11561 -3.593887e-05 -1.5082018e-05 -3.503514e-05 -5.7699453e-05 -379.11561 0 915100 -379.11561 -379.11561 -5.5488441e-08 1.4115764e-07 2.0347385e-07 -5.1109681e-07 -379.11561 0 915200 -379.11561 -379.11561 1.1678481e-08 1.0544063e-07 2.1107941e-08 -9.151313e-08 -379.11561 0 915238 -379.11561 -379.11561 -3.3825181e-08 -4.7271571e-08 -2.3462963e-08 -3.0741008e-08 -379.11561 0 Loop time of 1.05726 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.115486674 -379.11560592 -379.11560592 Force two-norm initial, final = 0.265281 5.36554e-11 Force max component initial, final = 0.234817 4.13881e-11 Final line search alpha, max atom move = 1 4.13881e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90097 | 0.90097 | 0.90097 | 0.0 | 85.22 Neigh | 0.025188 | 0.025188 | 0.025188 | 0.0 | 2.38 Comm | 0.030843 | 0.030843 | 0.030843 | 0.0 | 2.92 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.10 Other | | 0.09901 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915238 -379.1537 -379.1537 100.07919 511.493 122.51633 -333.77177 -379.1537 0 915300 -379.15415 -379.15415 11.314592 -11.307123 11.678826 33.572073 -379.15415 0 915400 -379.15424 -379.15424 -4.7053731 -2.6365388 -5.5037803 -5.9758002 -379.15424 0 915500 -379.15424 -379.15424 0.0051307045 0.18292976 -0.4451616 0.27762395 -379.15424 0 915600 -379.15424 -379.15424 0.0013044774 0.0020177723 0.00064750735 0.0012481524 -379.15424 0 915700 -379.15424 -379.15424 0.00020215463 0.00014894193 0.0001738006 0.00028372136 -379.15424 0 915800 -379.15424 -379.15424 3.1893964e-09 -1.8159415e-09 7.3110531e-08 -6.17264e-08 -379.15424 0 915900 -379.15424 -379.15424 3.8756566e-10 4.2517459e-09 2.663625e-09 -5.7526739e-09 -379.15424 0 915964 -379.15424 -379.15424 5.9870871e-10 5.8775741e-10 -1.2092098e-09 2.4175785e-09 -379.15424 0 Loop time of 0.92753 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.153704092 -379.154243954 -379.154243954 Force two-norm initial, final = 0.546641 3.94916e-12 Force max component initial, final = 0.447901 2.1176e-12 Final line search alpha, max atom move = 1 2.1176e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73952 | 0.73952 | 0.73952 | 0.0 | 79.73 Neigh | 0.078133 | 0.078133 | 0.078133 | 0.0 | 8.42 Comm | 0.029281 | 0.029281 | 0.029281 | 0.0 | 3.16 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.07962 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 915964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915964 -379.21255 -379.21255 35.747439 511.57761 163.02265 -567.35795 -379.21255 0 916000 -379.21388 -379.21388 28.268534 30.480918 106.35597 -52.031285 -379.21388 0 916100 -379.21419 -379.21419 -32.560544 -25.13021 -23.545346 -49.006075 -379.21419 0 916200 -379.21421 -379.21421 -2.2184817 -2.2252922 -5.674072 1.243919 -379.21421 0 916300 -379.21422 -379.21422 6.4372267 5.0569801 8.7335607 5.5211393 -379.21422 0 916400 -379.21422 -379.21422 -0.68245581 -0.9642117 -0.43345534 -0.64970038 -379.21422 0 916500 -379.21422 -379.21422 0.026113844 0.036927254 0.013709105 0.027705173 -379.21422 0 916600 -379.21422 -379.21422 0.00029371059 0.00076161694 -0.0014591331 0.0015786479 -379.21422 0 916700 -379.21422 -379.21422 -0.00010490236 -6.0011867e-05 -9.2810657e-05 -0.00016188454 -379.21422 0 916800 -379.21422 -379.21422 -4.0993052e-07 -4.65676e-07 -4.361604e-07 -3.2795516e-07 -379.21422 0 916873 -379.21422 -379.21422 -4.8498703e-09 -5.5621257e-09 -3.8540756e-09 -5.1334096e-09 -379.21422 0 Loop time of 1.24472 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212551261 -379.214220914 -379.214220914 Force two-norm initial, final = 0.687592 9.72007e-12 Force max component initial, final = 0.496801 4.86802e-12 Final line search alpha, max atom move = 1 4.86802e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94901 | 0.94901 | 0.94901 | 0.0 | 76.24 Neigh | 0.14927 | 0.14927 | 0.14927 | 0.0 | 11.99 Comm | 0.041271 | 0.041271 | 0.041271 | 0.0 | 3.32 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.09 Other | | 0.1039 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 257 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916873 -379.29566 -379.29566 -148.40252 225.17327 161.93494 -832.31579 -379.29566 0 916900 -379.29886 -379.29886 77.739296 92.858064 84.619769 55.740055 -379.29886 0 917000 -379.29969 -379.29969 -11.077201 -12.901071 -30.818629 10.488097 -379.29969 0 917100 -379.29974 -379.29974 6.3839234 7.9630052 7.2394868 3.9492781 -379.29974 0 917200 -379.29975 -379.29975 -8.0043765 -8.2551254 -5.8035225 -9.9544818 -379.29975 0 917300 -379.29975 -379.29975 0.61694332 0.4642153 0.10258771 1.2840269 -379.29975 0 917400 -379.29975 -379.29975 -0.0099522571 -0.016767414 -0.099759475 0.086670118 -379.29975 0 917496 -379.29975 -379.29975 -0.011862928 -0.010970624 -0.00054197025 -0.02407619 -379.29975 0 Loop time of 0.96672 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.295664955 -379.299750813 -379.299750813 Force two-norm initial, final = 0.778487 2.40193e-05 Force max component initial, final = 0.728668 2.10832e-05 Final line search alpha, max atom move = 1 2.10832e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69367 | 0.69367 | 0.69367 | 0.0 | 71.76 Neigh | 0.16095 | 0.16095 | 0.16095 | 0.0 | 16.65 Comm | 0.033678 | 0.033678 | 0.033678 | 0.0 | 3.48 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.08 Other | | 0.07747 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 267 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 : 917496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917496 -379.41041 -379.41041 -282.96773 31.724885 112.81794 -993.44602 -379.41041 0 917500 -379.41178 -379.41178 -1256.7762 -1329.9968 -1747.869 -692.46274 -379.41178 0 917600 -379.41641 -379.41641 6.8435013 -40.301235 47.05711 13.774629 -379.41641 0 917700 -379.41645 -379.41645 3.949969 1.0693709 4.7862321 5.9943041 -379.41645 0 917800 -379.41646 -379.41646 0.24178108 -2.9980162 4.3925263 -0.6691669 -379.41646 0 917900 -379.41646 -379.41646 0.46676788 0.31369873 0.49232369 0.59428123 -379.41646 0 918000 -379.41646 -379.41646 -0.045621398 -0.15104873 -0.01269371 0.026878243 -379.41646 0 918100 -379.41646 -379.41646 -0.012686094 -0.013262247 -0.014474315 -0.01032172 -379.41646 0 918200 -379.41646 -379.41646 -3.6959237e-06 -0.0048611285 0.0052132336 -0.00036319287 -379.41646 0 918300 -379.41646 -379.41646 -1.0299107e-07 -1.6335789e-07 -1.4967233e-07 4.0570089e-09 -379.41646 0 918400 -379.41646 -379.41646 -1.4600579e-08 -1.7903768e-08 1.5185595e-08 -4.1083563e-08 -379.41646 0 918479 -379.41646 -379.41646 -3.2537772e-09 3.1188138e-10 -6.593744e-09 -3.4794688e-09 -379.41646 0 Loop time of 1.25838 on 1 procs for 983 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.41041056 -379.416460099 -379.416460099 Force two-norm initial, final = 0.893601 7.8964e-12 Force max component initial, final = 0.86934 5.76626e-12 Final line search alpha, max atom move = 1 5.76626e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 82.14 Neigh | 0.072377 | 0.072377 | 0.072377 | 0.0 | 5.75 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 3.04 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.09 Other | | 0.1127 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 918479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918479 -379.55676 -379.55676 -304.52222 44.446084 46.384354 -1004.3971 -379.55676 0 918500 -379.56166 -379.56166 36.20577 -6.0285779 85.981594 28.664292 -379.56166 0 918600 -379.56296 -379.56296 -3.7684562 5.3639452 -12.180312 -4.4890021 -379.56296 0 918700 -379.563 -379.563 -0.57094442 -1.5421309 -1.8794887 1.7087863 -379.563 0 918800 -379.563 -379.563 -0.45891363 -0.50390608 -0.41398291 -0.45885192 -379.563 0 918900 -379.563 -379.563 -0.38666507 -0.56244723 -0.09821894 -0.49932903 -379.563 0 919000 -379.563 -379.563 -0.00065569579 -0.0021105028 0.0022558997 -0.0021124842 -379.563 0 919010 -379.563 -379.563 0.0031054423 0.0043321087 0.0025142848 0.0024699336 -379.563 0 Loop time of 0.674724 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.556759285 -379.562998766 -379.562998766 Force two-norm initial, final = 0.905829 4.96416e-06 Force max component initial, final = 0.878437 3.78666e-06 Final line search alpha, max atom move = 1 3.78666e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54398 | 0.54398 | 0.54398 | 0.0 | 80.62 Neigh | 0.051949 | 0.051949 | 0.051949 | 0.0 | 7.70 Comm | 0.020581 | 0.020581 | 0.020581 | 0.0 | 3.05 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05747 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 89 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 : 919010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919010 -379.72615 -379.72615 -259.01884 161.57564 -1.6108799 -937.02128 -379.72615 0 919100 -379.73179 -379.73179 -9.7010391 16.467959 -34.208976 -11.3621 -379.73179 0 919200 -379.73181 -379.73181 -6.0649952 -4.2890868 -9.4099838 -4.495915 -379.73181 0 919300 -379.73181 -379.73181 -0.074758796 -0.11278908 -0.24836367 0.13687637 -379.73181 0 919400 -379.73181 -379.73181 0.017719382 0.092213548 -0.097394997 0.058339596 -379.73181 0 919463 -379.73181 -379.73181 -0.067320918 -0.10211565 -0.045931726 -0.053915381 -379.73181 0 Loop time of 0.595227 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.726145804 -379.731812632 -379.731812632 Force two-norm initial, final = 0.862735 0.000108959 Force max component initial, final = 0.819125 8.92189e-05 Final line search alpha, max atom move = 1 8.92189e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48533 | 0.48533 | 0.48533 | 0.0 | 81.54 Neigh | 0.039423 | 0.039423 | 0.039423 | 0.0 | 6.62 Comm | 0.01792 | 0.01792 | 0.01792 | 0.0 | 3.01 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.09 Other | | 0.05192 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919463 -379.90752 -379.90752 -198.39189 306.25456 -27.749341 -873.68089 -379.90752 0 919500 -379.91227 -379.91227 113.65506 70.076602 204.77328 66.115316 -379.91227 0 919600 -379.91259 -379.91259 -8.1600957 -5.5578936 -7.3523787 -11.570015 -379.91259 0 919700 -379.91259 -379.91259 0.89161849 1.7149542 1.342079 -0.38217777 -379.91259 0 919800 -379.91259 -379.91259 0.57018391 -0.11521901 0.35690063 1.4688701 -379.91259 0 919900 -379.91259 -379.91259 -0.007586794 -0.055085551 0.012250213 0.020074955 -379.91259 0 920000 -379.91259 -379.91259 -0.011023363 -0.014947961 -0.010565119 -0.0075570084 -379.91259 0 920100 -379.91259 -379.91259 -0.0013908082 -0.0010962573 -0.00095083193 -0.0021253354 -379.91259 0 920200 -379.91259 -379.91259 -1.2773366e-07 -4.0586158e-06 3.7408851e-06 -6.5470239e-08 -379.91259 0 920300 -379.91259 -379.91259 -5.4883811e-08 -9.9214887e-08 -5.0088101e-08 -1.5348445e-08 -379.91259 0 920348 -379.91259 -379.91259 -1.366578e-09 -2.1846223e-09 -4.8943574e-09 2.9792457e-09 -379.91259 0 Loop time of 1.10191 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907523985 -379.912590122 -379.912590122 Force two-norm initial, final = 0.842888 8.48632e-12 Force max component initial, final = 0.763492 4.27664e-12 Final line search alpha, max atom move = 1 4.27664e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92014 | 0.92014 | 0.92014 | 0.0 | 83.50 Neigh | 0.050207 | 0.050207 | 0.050207 | 0.0 | 4.56 Comm | 0.032398 | 0.032398 | 0.032398 | 0.0 | 2.94 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.09 Other | | 0.09796 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920348 -380.08965 -380.08965 -151.02596 416.96855 3.4677755 -873.51421 -380.08965 0 920400 -380.09419 -380.09419 -5.2236567 -5.8484014 -1.8875287 -7.9350399 -380.09419 0 920500 -380.09423 -380.09423 -0.81034539 -1.3006364 -0.94983557 -0.1805642 -380.09423 0 920600 -380.09423 -380.09423 0.623186 1.5441192 1.2633397 -0.93790089 -380.09423 0 920700 -380.09423 -380.09423 0.049318971 -0.084494209 -0.67031541 0.90276653 -380.09423 0 920800 -380.09423 -380.09423 -0.00097387316 0.00093372685 -0.003742623 -0.00011272334 -380.09423 0 920900 -380.09423 -380.09423 5.1971428e-05 0.00083679263 -0.0011230315 0.00044215315 -380.09423 0 921000 -380.09423 -380.09423 1.8390208e-05 1.5640066e-05 2.8058726e-05 1.1471833e-05 -380.09423 0 921100 -380.09423 -380.09423 1.7357847e-09 7.2522166e-08 -3.8260869e-08 -2.9053943e-08 -380.09423 0 921200 -380.09423 -380.09423 6.2871951e-09 -1.3400661e-08 4.6693957e-10 3.1795307e-08 -380.09423 0 921257 -380.09423 -380.09423 1.5259398e-09 5.7871494e-09 2.945797e-09 -4.155127e-09 -380.09423 0 Loop time of 1.12605 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.089649194 -380.094230385 -380.094230385 Force two-norm initial, final = 0.87559 8.15643e-12 Force max component initial, final = 0.76317 5.05332e-12 Final line search alpha, max atom move = 1 5.05332e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95104 | 0.95104 | 0.95104 | 0.0 | 84.46 Neigh | 0.038739 | 0.038739 | 0.038739 | 0.0 | 3.44 Comm | 0.032748 | 0.032748 | 0.032748 | 0.0 | 2.91 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.09 Other | | 0.1022 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921257 -380.26234 -380.26234 -156.19456 410.67511 68.985039 -948.24382 -380.26234 0 921300 -380.2663 -380.2663 99.010789 36.623103 153.05389 107.35538 -380.2663 0 921400 -380.2665 -380.2665 3.464638 4.626145 6.8944471 -1.1266779 -380.2665 0 921500 -380.2665 -380.2665 0.065319325 -0.3487762 0.01226115 0.53247302 -380.2665 0 921600 -380.26651 -380.26651 -0.20350511 -0.14233616 -0.27899862 -0.18918056 -380.26651 0 921700 -380.26651 -380.26651 0.00067974068 0.0010275665 0.0013726053 -0.00036094984 -380.26651 0 921800 -380.26651 -380.26651 5.6813612e-08 1.0772373e-06 1.1357786e-06 -2.0425751e-06 -380.26651 0 921876 -380.26651 -380.26651 1.8630498e-07 -8.1794912e-07 1.5210858e-06 -1.4422177e-07 -380.26651 0 Loop time of 0.803884 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262339151 -380.266505146 -380.266505146 Force two-norm initial, final = 0.928748 1.52178e-09 Force max component initial, final = 0.828331 1.32861e-09 Final line search alpha, max atom move = 1 1.32861e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66282 | 0.66282 | 0.66282 | 0.0 | 82.45 Neigh | 0.043912 | 0.043912 | 0.043912 | 0.0 | 5.46 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 3.01 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.07205 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 921876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921876 -380.41726 -380.41726 -217.57421 207.17975 104.69852 -964.6009 -380.41726 0 921900 -380.42025 -380.42025 20.685663 -74.12083 19.089352 117.08847 -380.42025 0 922000 -380.42052 -380.42052 1.280935 -1.6077269 2.2207724 3.2297595 -380.42052 0 922100 -380.42053 -380.42053 -0.98284638 -2.5844925 -0.65553078 0.29148412 -380.42053 0 922200 -380.42053 -380.42053 0.47166674 -0.15879409 2.0223601 -0.44856576 -380.42053 0 922300 -380.42053 -380.42053 0.2066654 0.26639206 0.18516707 0.16843707 -380.42053 0 922400 -380.42053 -380.42053 0.00042878524 0.00062456446 0.000307337 0.00035445425 -380.42053 0 922500 -380.42053 -380.42053 9.49692e-06 -2.2208764e-05 7.5689619e-05 -2.4990096e-05 -380.42053 0 922600 -380.42053 -380.42053 -8.163486e-08 -4.8939458e-09 -1.2147248e-08 -2.2786338e-07 -380.42053 0 922700 -380.42053 -380.42053 -4.0338711e-08 -1.1966515e-08 -3.6971655e-08 -7.2077962e-08 -380.42053 0 922800 -380.42053 -380.42053 -6.1886163e-10 -1.5328586e-09 -3.830635e-09 3.5069087e-09 -380.42053 0 922811 -380.42053 -380.42053 3.1905437e-09 4.4280268e-09 9.0047861e-10 4.2431257e-09 -380.42053 0 Loop time of 1.17074 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417262704 -380.420525874 -380.420525874 Force two-norm initial, final = 0.885461 6.65079e-12 Force max component initial, final = 0.842513 3.86599e-12 Final line search alpha, max atom move = 1 3.86599e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99731 | 0.99731 | 0.99731 | 0.0 | 85.19 Neigh | 0.030243 | 0.030243 | 0.030243 | 0.0 | 2.58 Comm | 0.033686 | 0.033686 | 0.033686 | 0.0 | 2.88 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.09 Other | | 0.1082 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 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 : 922811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922811 -380.54737 -380.54737 -299.70992 -141.91859 99.320111 -856.53127 -380.54737 0 922900 -380.54946 -380.54946 1.9807432 -4.7303648 23.503349 -12.830754 -380.54946 0 923000 -380.54947 -380.54947 -1.1035549 -0.80121259 -2.2722988 -0.23715326 -380.54947 0 923100 -380.54947 -380.54947 0.0038761017 0.0097659185 -0.0022302012 0.0040925879 -380.54947 0 923200 -380.54947 -380.54947 -5.1433822e-05 -0.00014906283 -0.00039998577 0.00039474713 -380.54947 0 923300 -380.54947 -380.54947 8.9583912e-09 1.2570623e-08 9.2194591e-09 5.0850913e-09 -380.54947 0 923306 -380.54947 -380.54947 2.9012795e-09 -3.180639e-09 1.6292592e-10 1.1721552e-08 -380.54947 0 Loop time of 0.634955 on 1 procs for 495 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.547365415 -380.549468545 -380.549468545 Force two-norm initial, final = 0.776536 1.33927e-11 Force max component initial, final = 0.748014 1.02384e-11 Final line search alpha, max atom move = 1 1.02384e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52727 | 0.52727 | 0.52727 | 0.0 | 83.04 Neigh | 0.030725 | 0.030725 | 0.030725 | 0.0 | 4.84 Comm | 0.019084 | 0.019084 | 0.019084 | 0.0 | 3.01 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05718 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923306 -380.64831 -380.64831 -346.43811 -459.24129 106.76606 -686.8391 -380.64831 0 923400 -380.64953 -380.64953 -4.3550216 -6.1277652 -11.317673 4.3803737 -380.64953 0 923500 -380.64954 -380.64954 2.6326611 3.4992407 1.1143265 3.284416 -380.64954 0 923600 -380.64954 -380.64954 -1.4346814 -0.99460086 0.18871519 -3.4981584 -380.64954 0 923700 -380.64954 -380.64954 -0.0011494296 -0.007799907 0.0081928027 -0.0038411844 -380.64954 0 923800 -380.64954 -380.64954 -0.00026743459 0.00029849537 -0.00068442547 -0.00041637367 -380.64954 0 923900 -380.64954 -380.64954 -1.2739931e-05 -1.3071182e-06 -5.6315605e-06 -3.1281116e-05 -380.64954 0 924000 -380.64954 -380.64954 -8.8052798e-08 -1.4404565e-07 7.6835339e-08 -1.9694809e-07 -380.64954 0 924088 -380.64954 -380.64954 -1.6371608e-09 -7.1080492e-10 -2.0836838e-09 -2.1169937e-09 -380.64954 0 Loop time of 0.959246 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648305049 -380.649538781 -380.649538781 Force two-norm initial, final = 0.734783 3.95311e-12 Force max component initial, final = 0.599706 1.8485e-12 Final line search alpha, max atom move = 1 1.8485e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81574 | 0.81574 | 0.81574 | 0.0 | 85.04 Neigh | 0.026634 | 0.026634 | 0.026634 | 0.0 | 2.78 Comm | 0.027645 | 0.027645 | 0.027645 | 0.0 | 2.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.08814 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 924088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924088 -380.71897 -380.71897 -324.84834 -637.37297 162.84494 -500.01699 -380.71897 0 924100 -380.71943 -380.71943 13.336382 13.897971 -87.230276 113.34145 -380.71943 0 924200 -380.71966 -380.71966 17.4166 -7.9242348 32.128976 28.045059 -380.71966 0 924300 -380.71967 -380.71967 3.1214793 3.4698527 1.9072296 3.9873555 -380.71967 0 924400 -380.71967 -380.71967 1.5062202 2.0471775 1.5627131 0.90877012 -380.71967 0 924500 -380.71967 -380.71967 -0.0010980882 -0.010294118 0.021761431 -0.014761577 -380.71967 0 924600 -380.71967 -380.71967 3.2737073e-05 0.00043681179 8.13758e-05 -0.00041997637 -380.71967 0 924700 -380.71967 -380.71967 -1.0443376e-05 2.5546751e-05 -4.9123907e-06 -5.1964487e-05 -380.71967 0 924800 -380.71967 -380.71967 2.2308669e-07 -1.0823114e-06 2.3498249e-06 -5.9825341e-07 -380.71967 0 924900 -380.71967 -380.71967 6.0448689e-09 1.4168178e-08 1.0015401e-08 -6.0489726e-09 -380.71967 0 925000 -380.71967 -380.71967 5.8030415e-09 7.5845894e-09 6.1299238e-09 3.6946115e-09 -380.71967 0 925090 -380.71967 -380.71967 -4.7031794e-10 -9.2791995e-10 -7.2574181e-11 -4.1045968e-10 -380.71967 0 Loop time of 1.2608 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.718971902 -380.71966571 -380.71966571 Force two-norm initial, final = 0.72453 1.66844e-12 Force max component initial, final = 0.556389 8.10109e-13 Final line search alpha, max atom move = 1 8.10109e-13 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 83.64 Neigh | 0.054184 | 0.054184 | 0.054184 | 0.0 | 4.30 Comm | 0.037035 | 0.037035 | 0.037035 | 0.0 | 2.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.09 Other | | 0.1137 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 925090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925090 -380.76069 -380.76069 -251.11638 -688.90118 248.34827 -312.79623 -380.76069 0 925100 -380.76097 -380.76097 -2.6060002 -15.132931 -7.7405538 15.055484 -380.76097 0 925200 -380.76107 -380.76107 -6.737874 -4.4815883 -14.68881 -1.0432237 -380.76107 0 925300 -380.76107 -380.76107 -2.3726044 -3.3428259 -1.806332 -1.9686553 -380.76107 0 925400 -380.76107 -380.76107 -3.7582948 -3.9293891 -4.6079717 -2.7375237 -380.76107 0 925500 -380.76107 -380.76107 -0.048987056 -0.06677175 -0.058155273 -0.022034144 -380.76107 0 925535 -380.76107 -380.76107 0.00054167311 -0.00024232591 -0.00075394798 0.0026212932 -380.76107 0 Loop time of 0.584885 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.760685853 -380.761073725 -380.761073725 Force two-norm initial, final = 0.696154 7.4893e-06 Force max component initial, final = 0.601236 2.28753e-06 Final line search alpha, max atom move = 1 2.28753e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46482 | 0.46482 | 0.46482 | 0.0 | 79.47 Neigh | 0.051697 | 0.051697 | 0.051697 | 0.0 | 8.84 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 3.12 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.09 Other | | 0.04952 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 86 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 : 925535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925535 -380.77557 -380.77557 -110.56972 -570.01391 352.02403 -113.7193 -380.77557 0 925600 -380.77576 -380.77576 7.5727926 1.6299428 7.5575317 13.530903 -380.77576 0 925700 -380.77576 -380.77576 -7.9926418 -15.246633 -8.3749702 -0.35632228 -380.77576 0 925800 -380.77577 -380.77577 0.14030956 0.083184996 0.12453811 0.21320557 -380.77577 0 925900 -380.77577 -380.77577 -0.00030081764 -0.0003548027 -5.6495051e-05 -0.00049115517 -380.77577 0 926000 -380.77577 -380.77577 -1.3174179e-05 -1.581186e-05 -9.7897292e-06 -1.3920949e-05 -380.77577 0 926100 -380.77577 -380.77577 9.116357e-09 1.1499536e-07 -8.2520807e-08 -5.12548e-09 -380.77577 0 926190 -380.77577 -380.77577 -1.2064581e-09 -2.8956761e-10 -1.979096e-09 -1.3507106e-09 -380.77577 0 Loop time of 0.808004 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.775568658 -380.775767046 -380.775767046 Force two-norm initial, final = 0.593237 3.03252e-12 Force max component initial, final = 0.49739 1.72623e-12 Final line search alpha, max atom move = 1 1.72623e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68992 | 0.68992 | 0.68992 | 0.0 | 85.39 Neigh | 0.018901 | 0.018901 | 0.018901 | 0.0 | 2.34 Comm | 0.023285 | 0.023285 | 0.023285 | 0.0 | 2.88 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.09 Other | | 0.07501 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926190 -380.76513 -380.76513 70.237422 -324.99441 455.84216 79.864518 -380.76513 0 926200 -380.76525 -380.76525 -38.196678 -4.3572515 -50.381281 -59.851503 -380.76525 0 926300 -380.76527 -380.76527 -0.52889786 -1.4889211 -5.2496308 5.1518583 -380.76527 0 926400 -380.76527 -380.76527 0.017439234 -0.21834745 0.43117966 -0.16051451 -380.76527 0 926500 -380.76527 -380.76527 0.01410504 0.037355191 0.072001248 -0.06704132 -380.76527 0 926600 -380.76527 -380.76527 -0.0040071442 -0.014481929 -0.010623289 0.013083786 -380.76527 0 926700 -380.76527 -380.76527 -5.0154461e-06 -4.5065047e-06 -4.5045369e-05 3.4505535e-05 -380.76527 0 926800 -380.76527 -380.76527 -1.0919867e-08 -7.252593e-08 7.5758206e-08 -3.5991876e-08 -380.76527 0 926846 -380.76527 -380.76527 1.2859797e-08 8.9181588e-09 1.1005438e-08 1.8655795e-08 -380.76527 0 Loop time of 0.778236 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.765130952 -380.765268067 -380.765268067 Force two-norm initial, final = 0.49363 2.44365e-11 Force max component initial, final = 0.397734 1.62781e-11 Final line search alpha, max atom move = 1 1.62781e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67827 | 0.67827 | 0.67827 | 0.0 | 87.15 Neigh | 0.0037849 | 0.0037849 | 0.0037849 | 0.0 | 0.49 Comm | 0.021999 | 0.021999 | 0.021999 | 0.0 | 2.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.10 Other | | 0.07329 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 926846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926846 -380.73129 -380.73129 241.73196 -61.905327 533.37726 253.72396 -380.73129 0 926900 -380.7315 -380.7315 -23.706425 -34.237359 -22.520391 -14.361525 -380.7315 0 927000 -380.73151 -380.73151 -0.13858628 0.11895053 0.69261868 -1.227328 -380.73151 0 927100 -380.73151 -380.73151 0.12219763 0.090469976 0.1022644 0.17385851 -380.73151 0 927186 -380.73151 -380.73151 0.013923531 0.050401691 0.054945986 -0.063577086 -380.73151 0 Loop time of 0.43577 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.731288762 -380.731512765 -380.731512765 Force two-norm initial, final = 0.519334 8.83468e-05 Force max component initial, final = 0.465408 5.54812e-05 Final line search alpha, max atom move = 1 5.54812e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35812 | 0.35812 | 0.35812 | 0.0 | 82.18 Neigh | 0.024576 | 0.024576 | 0.024576 | 0.0 | 5.64 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 3.06 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.09 Other | | 0.03926 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927186 -380.67852 -380.67852 368.25881 124.41522 559.20244 421.15876 -380.67852 0 927200 -380.67894 -380.67894 -34.556388 -41.552561 28.394865 -90.511468 -380.67894 0 927300 -380.67905 -380.67905 0.32702846 -0.06420662 1.7683797 -0.72308772 -380.67905 0 927400 -380.67906 -380.67906 0.70895166 -0.10798443 0.9310335 1.3038059 -380.67906 0 927500 -380.67906 -380.67906 0.98707901 0.37199013 1.2557932 1.3334537 -380.67906 0 927600 -380.67906 -380.67906 -0.0060641461 0.014520278 -0.039760302 0.0070475857 -380.67906 0 927700 -380.67906 -380.67906 9.7881982e-05 0.00012229602 3.2456007e-05 0.00013889392 -380.67906 0 927800 -380.67906 -380.67906 1.0114526e-06 1.5288594e-06 1.3906712e-06 1.1482716e-07 -380.67906 0 927898 -380.67906 -380.67906 -1.1953977e-08 -9.1548276e-09 -1.3505972e-08 -1.3201132e-08 -380.67906 0 Loop time of 0.860146 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.678520947 -380.679056877 -380.679056877 Force two-norm initial, final = 0.624002 2.02312e-11 Force max component initial, final = 0.488024 1.17872e-11 Final line search alpha, max atom move = 1 1.17872e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72627 | 0.72627 | 0.72627 | 0.0 | 84.44 Neigh | 0.030471 | 0.030471 | 0.030471 | 0.0 | 3.54 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 2.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.10 Other | | 0.07753 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 927898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927898 -380.61535 -380.61535 401.79137 124.00345 517.15862 564.21206 -380.61535 0 927900 -380.61544 -380.61544 -17.110159 24.444506 -10.504605 -65.270378 -380.61544 0 928000 -380.61647 -380.61647 -1.3636014 -1.6429445 -3.4152542 0.96739456 -380.61647 0 928100 -380.61647 -380.61647 0.56091153 0.75405371 0.58195033 0.34673057 -380.61647 0 928200 -380.61647 -380.61647 0.015335718 0.038863145 0.0087741906 -0.0016301817 -380.61647 0 928300 -380.61647 -380.61647 0.0012267697 0.0022983575 0.0036817793 -0.0022998275 -380.61647 0 928311 -380.61647 -380.61647 -0.00030844768 -0.00010255425 -0.00043545569 -0.00038733311 -380.61647 0 Loop time of 0.516722 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.615346732 -380.616472111 -380.616472111 Force two-norm initial, final = 0.684556 8.72416e-07 Force max component initial, final = 0.492523 3.80174e-07 Final line search alpha, max atom move = 1 3.80174e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4245 | 0.4245 | 0.4245 | 0.0 | 82.15 Neigh | 0.030349 | 0.030349 | 0.030349 | 0.0 | 5.87 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.02 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04572 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928311 -380.55034 -380.55034 244.86353 -223.99836 407.41905 551.16989 -380.55034 0 928400 -380.55154 -380.55154 4.2414704 15.743614 11.913095 -14.932298 -380.55154 0 928500 -380.55155 -380.55155 0.98314431 4.1323734 -0.78952534 -0.39341512 -380.55155 0 928600 -380.55155 -380.55155 -0.26415735 -0.12799331 -0.56681724 -0.09766152 -380.55155 0 928700 -380.55155 -380.55155 0.012616635 0.099358244 0.054019984 -0.11552832 -380.55155 0 928800 -380.55155 -380.55155 -0.0001969296 -0.00062277351 0.0019940965 -0.0019621118 -380.55155 0 928900 -380.55155 -380.55155 -4.3581818e-07 9.5773188e-06 -8.4956637e-06 -2.3891096e-06 -380.55155 0 929000 -380.55155 -380.55155 -3.7397583e-08 -5.1480086e-08 -5.2135267e-08 -8.5773972e-09 -380.55155 0 929004 -380.55155 -380.55155 -1.0920594e-08 -2.012114e-08 -2.3872664e-08 1.123202e-08 -380.55155 0 Loop time of 0.841964 on 1 procs for 693 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.5503383 -380.551548061 -380.551548061 Force two-norm initial, final = 0.638075 3.53637e-11 Force max component initial, final = 0.481279 2.0846e-11 Final line search alpha, max atom move = 1 2.0846e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71128 | 0.71128 | 0.71128 | 0.0 | 84.48 Neigh | 0.028207 | 0.028207 | 0.028207 | 0.0 | 3.35 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 2.95 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.07666 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929004 -380.48778 -380.48778 70.406373 -526.64451 290.26809 447.59554 -380.48778 0 929100 -380.48867 -380.48867 2.4654811 2.1628735 -8.1524855 13.386055 -380.48867 0 929200 -380.48867 -380.48867 -2.2681384 -3.5933267 -2.8442498 -0.36683875 -380.48867 0 929300 -380.48867 -380.48867 0.094134512 1.2238809 0.53124653 -1.4727239 -380.48867 0 929400 -380.48867 -380.48867 0.027039726 0.26627929 -0.10135004 -0.083810078 -380.48867 0 929500 -380.48867 -380.48867 -0.0054055246 0.23169249 -0.073509615 -0.17439945 -380.48867 0 929600 -380.48867 -380.48867 0.013531816 0.026575199 -0.046921009 0.060941257 -380.48867 0 929700 -380.48867 -380.48867 -0.0065662357 -0.0072358817 -0.0054754675 -0.0069873579 -380.48867 0 929790 -380.48867 -380.48867 4.4883486e-08 2.3141025e-07 6.4829027e-07 -7.4505006e-07 -380.48867 0 Loop time of 0.95158 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.487783114 -380.48867151 -380.48867151 Force two-norm initial, final = 0.659611 7.18992e-09 Force max component initial, final = 0.459952 1.60534e-09 Final line search alpha, max atom move = 1 1.60534e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81056 | 0.81056 | 0.81056 | 0.0 | 85.18 Neigh | 0.025278 | 0.025278 | 0.025278 | 0.0 | 2.66 Comm | 0.027702 | 0.027702 | 0.027702 | 0.0 | 2.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.08699 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929790 -380.43563 -380.43563 18.846571 -484.45041 190.11921 350.87091 -380.43563 0 929800 -380.43604 -380.43604 -118.43026 -165.60382 16.075887 -205.76284 -380.43604 0 929900 -380.4362 -380.4362 -6.3690044 -3.8461002 -11.030128 -4.2307854 -380.4362 0 930000 -380.4362 -380.4362 -0.098371819 1.0312413 -0.50279252 -0.82356426 -380.4362 0 930100 -380.4362 -380.4362 -0.03214693 -0.28531846 0.052576423 0.13630125 -380.4362 0 930200 -380.4362 -380.4362 0.00047331322 0.00052219094 0.00053089291 0.00036685581 -380.4362 0 930300 -380.4362 -380.4362 9.7214834e-07 2.1873316e-06 3.9159904e-07 3.3751441e-07 -380.4362 0 930400 -380.4362 -380.4362 7.0140452e-09 1.0349806e-08 9.709899e-09 9.82431e-10 -380.4362 0 930429 -380.4362 -380.4362 -1.0794246e-09 4.5219132e-09 -7.8810794e-09 1.2089223e-10 -380.4362 0 Loop time of 0.799206 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435634846 -380.436199734 -380.436199734 Force two-norm initial, final = 0.551501 8.77836e-12 Force max component initial, final = 0.423136 6.88312e-12 Final line search alpha, max atom move = 1 6.88312e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65834 | 0.65834 | 0.65834 | 0.0 | 82.37 Neigh | 0.043564 | 0.043564 | 0.043564 | 0.0 | 5.45 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 3.03 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.09 Other | | 0.07217 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 75 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 : 930429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930429 -380.40367 -380.40367 8.6246143 -282.7215 85.004174 223.59117 -380.40367 0 930500 -380.40388 -380.40388 -2.2690414 -0.43754399 -8.282171 1.9125907 -380.40388 0 930600 -380.40389 -380.40389 -0.11878856 -0.059862963 -0.13373346 -0.16276927 -380.40389 0 930700 -380.40389 -380.40389 -0.11060075 -0.087702374 -0.15554525 -0.088554611 -380.40389 0 930800 -380.40389 -380.40389 -0.071697676 -0.15131438 -0.44341467 0.37963602 -380.40389 0 930900 -380.40389 -380.40389 -0.022693718 -0.0074683038 -0.03294895 -0.0276639 -380.40389 0 931000 -380.40389 -380.40389 -0.00060201689 0.00062525124 -0.0020078251 -0.00042347679 -380.40389 0 931100 -380.40389 -380.40389 -6.5632075e-06 3.6033002e-06 1.1173295e-05 -3.4466218e-05 -380.40389 0 931200 -380.40389 -380.40389 3.0119638e-08 4.3737291e-08 1.8591547e-08 2.8030077e-08 -380.40389 0 931300 -380.40389 -380.40389 8.5835579e-09 7.8467719e-09 6.738469e-09 1.1165433e-08 -380.40389 0 931337 -380.40389 -380.40389 -5.2398996e-09 -4.0684292e-09 -5.1815345e-09 -6.4697351e-09 -380.40389 0 Loop time of 1.06678 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.403672849 -380.403891652 -380.403891652 Force two-norm initial, final = 0.32538 8.15293e-12 Force max component initial, final = 0.246952 5.6505e-12 Final line search alpha, max atom move = 1 5.6505e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91373 | 0.91373 | 0.91373 | 0.0 | 85.65 Neigh | 0.021576 | 0.021576 | 0.021576 | 0.0 | 2.02 Comm | 0.0308 | 0.0308 | 0.0308 | 0.0 | 2.89 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.09 Other | | 0.09951 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931337 -380.39773 -380.39773 -7.0951744 -41.304122 -29.558877 49.577476 -380.39773 0 931400 -380.39776 -380.39776 -1.6428171 -1.6943745 -2.9236386 -0.31043824 -380.39776 0 931500 -380.39776 -380.39776 -0.85658581 -1.4596917 -2.0273831 0.91731736 -380.39776 0 931600 -380.39776 -380.39776 0.55612983 0.61958204 0.28488782 0.76391963 -380.39776 0 931700 -380.39776 -380.39776 -0.4634872 -0.83064523 -0.64356515 0.083748784 -380.39776 0 931800 -380.39776 -380.39776 -0.00062781608 -0.00045641827 -0.00028359234 -0.0011434376 -380.39776 0 931900 -380.39776 -380.39776 2.5381939e-06 1.724365e-05 4.012892e-06 -1.364196e-05 -380.39776 0 932000 -380.39776 -380.39776 -1.8717306e-07 -7.9927762e-06 1.236171e-06 6.195086e-06 -380.39776 0 932100 -380.39776 -380.39776 8.9063451e-08 5.9284327e-08 1.0661597e-07 1.0129005e-07 -380.39776 0 932129 -380.39776 -380.39776 -3.9455939e-09 -3.2004823e-09 -5.4892529e-09 -3.1470465e-09 -380.39776 0 Loop time of 0.940454 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.397726762 -380.397758343 -380.397758343 Force two-norm initial, final = 0.0635275 1.092e-11 Force max component initial, final = 0.0433065 4.79499e-12 Final line search alpha, max atom move = 1 4.79499e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81756 | 0.81756 | 0.81756 | 0.0 | 86.93 Neigh | 0.0065508 | 0.0065508 | 0.0065508 | 0.0 | 0.70 Comm | 0.026625 | 0.026625 | 0.026625 | 0.0 | 2.83 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.10 Other | | 0.0886 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 932129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932129 -380.41785 -380.41785 -38.471571 191.79908 -146.1281 -161.08569 -380.41785 0 932200 -380.41803 -380.41803 -5.1865996 -5.8913997 -4.9793713 -4.6890277 -380.41803 0 932300 -380.41803 -380.41803 -4.735836 -1.9474818 -7.7167304 -4.5432958 -380.41803 0 932400 -380.41804 -380.41804 -0.46144521 -0.29347042 -0.66091473 -0.42995049 -380.41804 0 932500 -380.41804 -380.41804 -0.27196952 -0.2911397 -0.24683146 -0.27793739 -380.41804 0 932528 -380.41804 -380.41804 -0.0025736176 -0.004988857 0.016596185 -0.01932818 -380.41804 0 Loop time of 0.490633 on 1 procs for 399 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 = -380.417845009 -380.418035755 -380.418035755 Force two-norm initial, final = 0.256363 3.05975e-05 Force max component initial, final = 0.167538 1.68842e-05 Final line search alpha, max atom move = 1 1.68842e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41473 | 0.41473 | 0.41473 | 0.0 | 84.53 Neigh | 0.015211 | 0.015211 | 0.015211 | 0.0 | 3.10 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 2.96 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.11 Other | | 0.04553 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932528 -380.45888 -380.45888 -92.098192 364.21664 -259.09045 -381.42076 -380.45888 0 932600 -380.45952 -380.45952 1.3433988 15.994094 -5.53256 -6.4313374 -380.45952 0 932700 -380.45954 -380.45954 5.3278249 8.3413514 5.0362156 2.6059077 -380.45954 0 932800 -380.45954 -380.45954 2.1744315 1.0141581 3.6817647 1.8273718 -380.45954 0 932900 -380.45954 -380.45954 -0.05547927 -0.024534066 0.013068476 -0.15497222 -380.45954 0 933000 -380.45954 -380.45954 -0.018942466 -0.020825943 -0.026691054 -0.0093104007 -380.45954 0 933100 -380.45954 -380.45954 2.1033111e-06 -0.00037735202 0.00016226676 0.00022139519 -380.45954 0 933200 -380.45954 -380.45954 2.8045733e-06 -1.5788517e-05 7.0745553e-06 1.7127681e-05 -380.45954 0 933258 -380.45954 -380.45954 -1.1916466e-07 6.3702738e-08 -4.5100413e-08 -3.7609631e-07 -380.45954 0 Loop time of 0.895514 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458877472 -380.459538478 -380.459538478 Force two-norm initial, final = 0.518158 7.69981e-10 Force max component initial, final = 0.333157 3.28548e-10 Final line search alpha, max atom move = 1 3.28548e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7546 | 0.7546 | 0.7546 | 0.0 | 84.26 Neigh | 0.030892 | 0.030892 | 0.030892 | 0.0 | 3.45 Comm | 0.02643 | 0.02643 | 0.02643 | 0.0 | 2.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.08258 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933258 -380.51317 -380.51317 -213.15339 327.00227 -377.1502 -589.31223 -380.51317 0 933300 -380.51433 -380.51433 14.042673 0.098564093 24.396362 17.633093 -380.51433 0 933400 -380.51442 -380.51442 2.5064059 7.5926648 -0.018303536 -0.055143619 -380.51442 0 933500 -380.51442 -380.51442 -0.78780023 -2.9991227 -1.7758397 2.4115617 -380.51442 0 933600 -380.51442 -380.51442 0.23995524 0.53425065 0.52137003 -0.33575494 -380.51442 0 933700 -380.51442 -380.51442 0.00041411925 0.014512305 -0.0057731613 -0.0074967857 -380.51442 0 933800 -380.51442 -380.51442 0.00030265808 -0.0024814043 0.0043195479 -0.00093016943 -380.51442 0 933900 -380.51442 -380.51442 1.14787e-05 6.7862184e-05 1.6778484e-05 -5.0204566e-05 -380.51442 0 934000 -380.51442 -380.51442 -2.7262264e-08 -1.4090204e-07 -1.1402573e-07 1.7314097e-07 -380.51442 0 934073 -380.51442 -380.51442 2.1906347e-08 1.1001989e-08 3.1542764e-09 5.1562777e-08 -380.51442 0 Loop time of 1.02755 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.513165751 -380.514424702 -380.514424702 Force two-norm initial, final = 0.682217 4.85614e-11 Force max component initial, final = 0.514693 4.50391e-11 Final line search alpha, max atom move = 1 4.50391e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85638 | 0.85638 | 0.85638 | 0.0 | 83.34 Neigh | 0.044333 | 0.044333 | 0.044333 | 0.0 | 4.31 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 3.00 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.09 Other | | 0.0949 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 78 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 : 934073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934073 -380.57517 -380.57517 -415.96953 5.0911048 -510.18123 -742.81845 -380.57517 0 934100 -380.57671 -380.57671 -37.681854 -71.018235 17.146337 -59.173663 -380.57671 0 934200 -380.57686 -380.57686 13.906664 11.656533 10.59557 19.46789 -380.57686 0 934300 -380.57686 -380.57686 0.65189814 1.5010637 1.0539856 -0.59935492 -380.57686 0 934400 -380.57686 -380.57686 -1.4919488 -1.3397646 1.3155398 -4.4516217 -380.57686 0 934500 -380.57686 -380.57686 0.00058791277 -0.005990174 0.0024137744 0.0053401379 -380.57686 0 934600 -380.57686 -380.57686 8.4457291e-05 3.7881595e-05 8.9727586e-05 0.00012576269 -380.57686 0 934695 -380.57686 -380.57686 -4.0601878e-07 -5.2276911e-07 -3.8553937e-07 -3.0974788e-07 -380.57686 0 Loop time of 0.819953 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.575165641 -380.57686289 -380.57686289 Force two-norm initial, final = 0.797259 6.41523e-10 Force max component initial, final = 0.64865 4.56303e-10 Final line search alpha, max atom move = 1 4.56303e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64137 | 0.64137 | 0.64137 | 0.0 | 78.22 Neigh | 0.079674 | 0.079674 | 0.079674 | 0.0 | 9.72 Comm | 0.026491 | 0.026491 | 0.026491 | 0.0 | 3.23 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.07152 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 130 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 : 934695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934695 -380.63828 -380.63828 -456.61408 -103.80946 -605.29007 -660.74271 -380.63828 0 934700 -380.63902 -380.63902 23.389152 160.77274 -164.65836 74.053078 -380.63902 0 934800 -380.63941 -380.63941 4.0927015 -11.102947 -4.3426255 27.723677 -380.63941 0 934900 -380.63941 -380.63941 2.5482809 4.4918375 1.4180507 1.7349545 -380.63941 0 935000 -380.63941 -380.63941 0.24304334 -0.32643256 0.31407748 0.74148511 -380.63941 0 935100 -380.63941 -380.63941 0.21442939 0.38401035 0.1626777 0.096600133 -380.63941 0 935200 -380.63941 -380.63941 0.00086560597 0.00062308748 0.0017122845 0.00026144592 -380.63941 0 935300 -380.63941 -380.63941 3.4215546e-05 2.1144251e-05 7.9863848e-05 1.6385385e-06 -380.63941 0 935347 -380.63941 -380.63941 -4.4698439e-07 5.6551839e-06 -2.5584719e-06 -4.4376652e-06 -380.63941 0 Loop time of 0.801158 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.63828222 -380.639414448 -380.639414448 Force two-norm initial, final = 0.794626 6.83504e-09 Force max component initial, final = 0.576812 4.93483e-09 Final line search alpha, max atom move = 1 4.93483e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67119 | 0.67119 | 0.67119 | 0.0 | 83.78 Neigh | 0.030678 | 0.030678 | 0.030678 | 0.0 | 3.83 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 3.00 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.09 Other | | 0.07438 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935347 -380.68865 -380.68865 -330.55508 70.856358 -629.5287 -432.99288 -380.68865 0 935400 -380.6891 -380.6891 0.37030318 3.6187907 -9.0481081 6.5402269 -380.6891 0 935500 -380.68911 -380.68911 7.0662837 4.2389559 8.2928766 8.6670187 -380.68911 0 935600 -380.68912 -380.68912 1.0700846 1.2520781 3.5891736 -1.6309978 -380.68912 0 935700 -380.68912 -380.68912 1.3375735 7.8898139 -3.6448627 -0.23223079 -380.68912 0 935800 -380.68912 -380.68912 0.0006521548 -0.0039004063 0.0075033392 -0.0016464685 -380.68912 0 935866 -380.68912 -380.68912 0.0074127418 0.0057681958 0.017780014 -0.0013099846 -380.68912 0 Loop time of 0.631847 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.68864995 -380.689118084 -380.689118084 Force two-norm initial, final = 0.672344 1.64514e-05 Force max component initial, final = 0.549403 1.55188e-05 Final line search alpha, max atom move = 1 1.55188e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52678 | 0.52678 | 0.52678 | 0.0 | 83.37 Neigh | 0.027185 | 0.027185 | 0.027185 | 0.0 | 4.30 Comm | 0.019088 | 0.019088 | 0.019088 | 0.0 | 3.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.09 Other | | 0.0581 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4323 ave 4323 max 4323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 46 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935866 -380.71548 -380.71548 -160.62571 316.27181 -591.9468 -206.20214 -380.71548 0 935900 -380.7157 -380.7157 -4.9353941 -1.1205857 -4.3632632 -9.3223335 -380.7157 0 936000 -380.71571 -380.71571 2.7162037 2.885533 1.5544614 3.7086168 -380.71571 0 936100 -380.71571 -380.71571 3.0182961 2.9669124 4.5628417 1.525134 -380.71571 0 936200 -380.71571 -380.71571 0.087114385 0.73307493 0.20376317 -0.67549494 -380.71571 0 936300 -380.71571 -380.71571 0.051261641 0.044931654 0.054776173 0.054077096 -380.71571 0 936400 -380.71571 -380.71571 0.0016967888 0.0020316643 0.0014186163 0.0016400857 -380.71571 0 936500 -380.71571 -380.71571 2.313994e-05 2.1707282e-06 2.9929071e-05 3.732002e-05 -380.71571 0 936600 -380.71571 -380.71571 1.9084653e-09 6.6539778e-09 5.2101101e-09 -6.138692e-09 -380.71571 0 936700 -380.71571 -380.71571 -1.7093799e-08 -4.6488786e-09 -2.2201977e-08 -2.4430543e-08 -380.71571 0 936740 -380.71571 -380.71571 5.4331592e-09 4.6571324e-09 4.7315595e-09 6.9107856e-09 -380.71571 0 Loop time of 1.02624 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715478081 -380.715713387 -380.715713387 Force two-norm initial, final = 0.613248 9.98258e-12 Force max component initial, final = 0.516499 6.02963e-12 Final line search alpha, max atom move = 1 6.02963e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88284 | 0.88284 | 0.88284 | 0.0 | 86.03 Neigh | 0.014018 | 0.014018 | 0.014018 | 0.0 | 1.37 Comm | 0.030015 | 0.030015 | 0.030015 | 0.0 | 2.92 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.10 Other | | 0.09816 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 936740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936740 -380.71377 -380.71377 19.690597 552.67508 -511.55035 17.947054 -380.71377 0 936800 -380.71398 -380.71398 1.2840181 1.8205559 4.4854994 -2.454001 -380.71398 0 936900 -380.71399 -380.71399 0.19466613 0.075627771 0.34657152 0.16179911 -380.71399 0 937000 -380.71399 -380.71399 0.35099218 0.16343541 0.43669399 0.45284714 -380.71399 0 937100 -380.71399 -380.71399 -0.34913294 -0.62273885 -0.10531183 -0.31934815 -380.71399 0 937200 -380.71399 -380.71399 0.010908405 0.0072478054 0.015614872 0.0098625385 -380.71399 0 937300 -380.71399 -380.71399 5.7258094e-05 0.00056889676 0.00030654991 -0.00070367238 -380.71399 0 937400 -380.71399 -380.71399 -1.0130341e-06 -9.9601836e-06 2.276161e-05 -1.5840528e-05 -380.71399 0 937442 -380.71399 -380.71399 -1.2224568e-06 -5.6639602e-07 -9.546108e-07 -2.1463636e-06 -380.71399 0 Loop time of 0.824776 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.713768571 -380.713985869 -380.713985869 Force two-norm initial, final = 0.657363 2.27942e-09 Force max component initial, final = 0.482185 1.87263e-09 Final line search alpha, max atom move = 1 1.87263e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71323 | 0.71323 | 0.71323 | 0.0 | 86.48 Neigh | 0.0064821 | 0.0064821 | 0.0064821 | 0.0 | 0.79 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 2.89 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.08029 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937442 -380.68157 -380.68157 174.6336 703.4399 -413.14051 233.60139 -380.68157 0 937500 -380.68189 -380.68189 16.785293 5.6322721 22.40724 22.316368 -380.68189 0 937600 -380.6819 -380.6819 -0.89476662 -1.4264098 -0.6103694 -0.64752069 -380.6819 0 937700 -380.6819 -380.6819 -0.7201133 0.010325212 -0.8645915 -1.3060736 -380.6819 0 937800 -380.6819 -380.6819 -0.015706073 -0.022025232 -0.018565331 -0.0065276555 -380.6819 0 937900 -380.6819 -380.6819 5.4195798e-05 0.00016309547 -4.0606364e-05 4.0098288e-05 -380.6819 0 937980 -380.6819 -380.6819 1.7502732e-08 6.7553999e-09 3.5235281e-08 1.0517515e-08 -380.6819 0 Loop time of 0.627415 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681567239 -380.681895351 -380.681895351 Force two-norm initial, final = 0.740985 6.95263e-10 Force max component initial, final = 0.613729 1.66932e-10 Final line search alpha, max atom move = 1 1.66932e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53463 | 0.53463 | 0.53463 | 0.0 | 85.21 Neigh | 0.013448 | 0.013448 | 0.013448 | 0.0 | 2.14 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 2.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.06012 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937980 -380.61838 -380.61838 264.19463 703.56651 -319.08745 408.10484 -380.61838 0 938000 -380.61883 -380.61883 -35.194275 -44.20841 5.2171956 -66.591609 -380.61883 0 938100 -380.61889 -380.61889 -0.31552848 -2.7837755 -1.1668617 3.0040518 -380.61889 0 938200 -380.6189 -380.6189 0.12568287 0.12131712 0.16054988 0.095181607 -380.6189 0 938300 -380.6189 -380.6189 0.0032098257 -0.005753388 0.008703203 0.006679662 -380.6189 0 938387 -380.6189 -380.6189 -2.1719287e-07 1.2652206e-07 -9.4012192e-07 1.6202126e-07 -380.6189 0 Loop time of 0.492463 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.618383321 -380.618895015 -380.618895015 Force two-norm initial, final = 0.764233 5.77672e-08 Force max component initial, final = 0.613907 1.35657e-08 Final line search alpha, max atom move = 1 1.35657e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40654 | 0.40654 | 0.40654 | 0.0 | 82.55 Neigh | 0.024956 | 0.024956 | 0.024956 | 0.0 | 5.07 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 3.06 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.10 Other | | 0.0453 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938387 -380.52493 -380.52493 281.13392 567.21425 -244.31864 520.50616 -380.52493 0 938400 -380.52553 -380.52553 -0.80358971 6.4992133 -0.52376784 -8.3862146 -380.52553 0 938500 -380.52568 -380.52568 -1.1116825 -3.2360859 -0.56912245 0.47016076 -380.52568 0 938600 -380.52569 -380.52569 0.035246046 0.53957722 0.060308998 -0.49414808 -380.52569 0 938700 -380.52569 -380.52569 -0.064896084 -0.063877752 -0.041713011 -0.08909749 -380.52569 0 938800 -380.52569 -380.52569 3.8363913e-07 1.0948934e-05 -8.1920181e-05 7.2122165e-05 -380.52569 0 938888 -380.52569 -380.52569 6.2158329e-09 6.3288128e-09 5.8906393e-09 6.4280465e-09 -380.52569 0 Loop time of 0.616219 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524932768 -380.52568626 -380.52568626 Force two-norm initial, final = 0.709077 1.04476e-11 Force max component initial, final = 0.495015 5.60987e-12 Final line search alpha, max atom move = 1 5.60987e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50637 | 0.50637 | 0.50637 | 0.0 | 82.17 Neigh | 0.032532 | 0.032532 | 0.032532 | 0.0 | 5.28 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 3.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05734 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938888 -380.40366 -380.40366 229.90473 309.82109 -205.3872 585.2803 -380.40366 0 938900 -380.40453 -380.40453 1.5973901 -10.452801 -8.3383933 23.583364 -380.40453 0 939000 -380.40479 -380.40479 -4.1354743 -4.9112845 -4.4681041 -3.0270344 -380.40479 0 939100 -380.40479 -380.40479 -0.47724862 0.1761799 -1.5677432 -0.040182591 -380.40479 0 939200 -380.40479 -380.40479 -0.00017496537 -0.011532938 0.008130491 0.0028775508 -380.40479 0 939300 -380.40479 -380.40479 0.0011971933 0.001201968 0.001162808 0.0012268039 -380.40479 0 939400 -380.40479 -380.40479 -2.5568991e-08 5.369611e-07 -2.2178352e-07 -3.9188455e-07 -380.40479 0 939492 -380.40479 -380.40479 1.071567e-09 -5.8705558e-09 -4.1491893e-09 1.3234446e-08 -380.40479 0 Loop time of 0.742122 on 1 procs for 604 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 = -380.403663693 -380.404788842 -380.404788842 Force two-norm initial, final = 0.613959 1.38529e-11 Force max component initial, final = 0.510879 1.15511e-11 Final line search alpha, max atom move = 1 1.15511e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62255 | 0.62255 | 0.62255 | 0.0 | 83.89 Neigh | 0.025729 | 0.025729 | 0.025729 | 0.0 | 3.47 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 3.02 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.07055 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939492 -380.25831 -380.25831 121.86963 -57.829974 -204.24771 627.68657 -380.25831 0 939500 -380.25942 -380.25942 155.58727 186.78019 62.908621 217.07301 -380.25942 0 939600 -380.26005 -380.26005 -10.13261 -8.8977622 -2.7613449 -18.738723 -380.26005 0 939700 -380.26006 -380.26006 -0.5822871 0.57397258 0.075900269 -2.3967342 -380.26006 0 939800 -380.26006 -380.26006 0.53517253 1.0960239 -2.5425125 3.0520061 -380.26006 0 939900 -380.26006 -380.26006 -0.21837327 -0.40779031 0.060174189 -0.30750368 -380.26006 0 940000 -380.26006 -380.26006 -0.0013969403 0.0072770121 -0.01196606 0.00049822701 -380.26006 0 940100 -380.26006 -380.26006 5.2855588e-05 -2.2928201e-05 0.00019754648 -1.6051519e-05 -380.26006 0 940200 -380.26006 -380.26006 -1.992969e-08 2.7869509e-07 5.0650372e-07 -8.4498788e-07 -380.26006 0 940300 -380.26006 -380.26006 7.6568417e-09 1.0353906e-08 4.9157842e-09 7.7008349e-09 -380.26006 0 940344 -380.26006 -380.26006 3.1352166e-09 5.4536406e-09 7.3936627e-09 -3.4416535e-09 -380.26006 0 Loop time of 1.10375 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258307255 -380.260060992 -380.260060992 Force two-norm initial, final = 0.593295 1.2963e-11 Force max component initial, final = 0.547993 6.45665e-12 Final line search alpha, max atom move = 1 6.45665e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87236 | 0.87236 | 0.87236 | 0.0 | 79.04 Neigh | 0.095589 | 0.095589 | 0.095589 | 0.0 | 8.66 Comm | 0.035615 | 0.035615 | 0.035615 | 0.0 | 3.23 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.09 Other | | 0.09899 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 157 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940344 -380.0944 -380.0944 42.188896 -365.60626 -182.61761 674.79055 -380.0944 0 940400 -380.09718 -380.09718 -55.631942 -52.41097 -87.797233 -26.687622 -380.09718 0 940500 -380.09726 -380.09726 0.40390107 -0.31523219 -0.33575389 1.8626893 -380.09726 0 940600 -380.09726 -380.09726 -0.037734053 0.0818249 0.063527872 -0.25855493 -380.09726 0 940700 -380.09726 -380.09726 4.2027038e-05 6.8330994e-05 -6.261262e-06 6.4011384e-05 -380.09726 0 940800 -380.09726 -380.09726 -1.7864071e-08 8.993863e-08 -1.2725052e-07 -1.6280322e-08 -380.09726 0 940851 -380.09726 -380.09726 3.9151976e-09 4.6221294e-09 9.3448984e-09 -2.2214349e-09 -380.09726 0 Loop time of 0.639492 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.094399321 -380.097263025 -380.097263025 Force two-norm initial, final = 0.708497 4.38016e-11 Force max component initial, final = 0.589201 1.01412e-11 Final line search alpha, max atom move = 1 1.01412e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52282 | 0.52282 | 0.52282 | 0.0 | 81.76 Neigh | 0.037635 | 0.037635 | 0.037635 | 0.0 | 5.89 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 3.13 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.09 Other | | 0.05834 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940851 -379.92108 -379.92108 49.535396 -464.8996 -101.57523 715.08102 -379.92108 0 940900 -379.92519 -379.92519 31.950773 -2.6852075 11.640642 86.896884 -379.92519 0 941000 -379.92536 -379.92536 10.469863 6.9291934 22.306267 2.1741283 -379.92536 0 941100 -379.92536 -379.92536 -1.3446143 -1.4622437 -2.1354201 -0.43617924 -379.92536 0 941200 -379.92536 -379.92536 -0.30925976 -0.20255087 -0.14181662 -0.58341179 -379.92536 0 941300 -379.92536 -379.92536 0.0010462256 0.0030771757 0.00064245423 -0.00058095321 -379.92536 0 941400 -379.92536 -379.92536 7.2137471e-06 8.780355e-06 -0.00017068128 0.00018354216 -379.92536 0 941500 -379.92536 -379.92536 2.797541e-06 -2.4738544e-05 3.2041782e-05 1.0893846e-06 -379.92536 0 941595 -379.92536 -379.92536 -6.2892223e-09 -6.4958743e-08 6.0659397e-08 -1.4568321e-08 -379.92536 0 Loop time of 0.924145 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.921076092 -379.925362422 -379.925362422 Force two-norm initial, final = 0.77619 9.79647e-11 Force max component initial, final = 0.624477 5.67657e-11 Final line search alpha, max atom move = 1 5.67657e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76102 | 0.76102 | 0.76102 | 0.0 | 82.35 Neigh | 0.049543 | 0.049543 | 0.049543 | 0.0 | 5.36 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 3.06 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.08424 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941595 -379.74994 -379.74994 104.8621 -399.39284 -7.4982205 721.47737 -379.74994 0 941600 -379.75326 -379.75326 82.754035 222.99128 -9.3691583 34.639981 -379.75326 0 941700 -379.75536 -379.75536 -7.3624683 10.976301 -1.5332874 -31.530418 -379.75536 0 941800 -379.75536 -379.75536 -4.2064605 -7.834505 -4.469817 -0.31505964 -379.75536 0 941900 -379.75536 -379.75536 0.27425076 0.44645538 0.28063897 0.095657931 -379.75536 0 942000 -379.75536 -379.75536 0.0044141454 0.0019530191 0.07763948 -0.066350063 -379.75536 0 942100 -379.75536 -379.75536 1.1267144e-05 0.00014599537 -8.3818038e-06 -0.00010381213 -379.75536 0 942200 -379.75536 -379.75536 1.5212011e-07 2.2598372e-07 4.8023889e-07 -2.4986227e-07 -379.75536 0 942300 -379.75536 -379.75536 -4.6123123e-08 -6.7075317e-08 -3.3907533e-08 -3.7386519e-08 -379.75536 0 942336 -379.75536 -379.75536 1.245978e-08 2.2752151e-08 -1.0885365e-09 1.5715725e-08 -379.75536 0 Loop time of 0.909135 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.749935872 -379.75536318 -379.75536318 Force two-norm initial, final = 0.753577 2.4954e-11 Force max component initial, final = 0.63022 1.98896e-11 Final line search alpha, max atom move = 1 1.98896e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74985 | 0.74985 | 0.74985 | 0.0 | 82.48 Neigh | 0.046818 | 0.046818 | 0.046818 | 0.0 | 5.15 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 3.07 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.09 Other | | 0.08355 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942336 -379.77337 -379.77337 -33.494594 -29.591296 26.466936 -97.359424 -379.77337 0 942400 -379.77343 -379.77343 0.52550547 3.9590786 1.1450416 -3.5276038 -379.77343 0 942500 -379.77344 -379.77344 0.13878388 0.22457694 0.46838118 -0.27660648 -379.77344 0 942600 -379.77344 -379.77344 -0.0020546027 -0.030262839 -0.019914509 0.044013541 -379.77344 0 942700 -379.77344 -379.77344 0.013579356 0.047569377 -0.039510605 0.032679296 -379.77344 0 942800 -379.77344 -379.77344 0.00032045272 0.00045996302 6.2192806e-05 0.00043920233 -379.77344 0 942900 -379.77344 -379.77344 1.0145295e-05 1.0015484e-05 9.1309366e-06 1.1289463e-05 -379.77344 0 942916 -379.77344 -379.77344 -2.4464883e-07 1.0663181e-05 -1.8408885e-05 7.0117573e-06 -379.77344 0 Loop time of 0.694274 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.773368709 -379.773435396 -379.773435396 Force two-norm initial, final = 0.0945809 1.96793e-08 Force max component initial, final = 0.0850768 1.60854e-08 Final line search alpha, max atom move = 1 1.60854e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59161 | 0.59161 | 0.59161 | 0.0 | 85.21 Neigh | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.30 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 2.92 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.0656 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942916 -379.61062 -379.61062 106.23871 -312.67079 -29.184036 660.57095 -379.61062 0 943000 -379.61557 -379.61557 -11.63974 -50.99633 -4.3742371 20.451346 -379.61557 0 943100 -379.61561 -379.61561 2.7408204 4.2441266 7.7319621 -3.7536275 -379.61561 0 943200 -379.61562 -379.61562 -4.0056825 0.045662213 -3.0477387 -9.014971 -379.61562 0 943300 -379.61563 -379.61563 0.29751595 0.67567865 -0.11228029 0.32914949 -379.61563 0 943400 -379.61563 -379.61563 0.14239115 0.10315152 -0.2548017 0.57882361 -379.61563 0 943500 -379.61563 -379.61563 -0.0076721291 -0.0081410456 -0.011327562 -0.0035477792 -379.61563 0 943600 -379.61563 -379.61563 -0.00039302626 -0.0020962977 0.0013543445 -0.00043712564 -379.61563 0 943700 -379.61563 -379.61563 -2.5924482e-07 4.34114e-07 6.4331009e-07 -1.8551585e-06 -379.61563 0 943800 -379.61563 -379.61563 -8.9420564e-09 -1.0262647e-08 -1.2945557e-08 -3.6179647e-09 -379.61563 0 943850 -379.61563 -379.61563 9.2013594e-10 1.5312676e-09 1.3068321e-09 -7.7691849e-11 -379.61563 0 Loop time of 1.21495 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.610624223 -379.615627322 -379.615627322 Force two-norm initial, final = 0.673752 3.82409e-12 Force max component initial, final = 0.577205 1.33892e-12 Final line search alpha, max atom move = 1 1.33892e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96666 | 0.96666 | 0.96666 | 0.0 | 79.56 Neigh | 0.10013 | 0.10013 | 0.10013 | 0.0 | 8.24 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 3.17 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.09 Other | | 0.1083 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943850 -379.46941 -379.46941 138.51705 -206.08409 -15.779127 637.41437 -379.46941 0 943900 -379.47406 -379.47406 -73.354475 -107.73926 29.140296 -141.46447 -379.47406 0 944000 -379.47434 -379.47434 -4.9094621 0.35470583 -7.8519768 -7.2311153 -379.47434 0 944100 -379.47434 -379.47434 -0.78927864 -0.55684923 -0.68809858 -1.1228881 -379.47434 0 944200 -379.47434 -379.47434 -1.2555872 -1.0142038 -1.4855567 -1.2670011 -379.47434 0 944300 -379.47434 -379.47434 -0.062544216 0.061351738 -0.049709012 -0.19927537 -379.47434 0 944400 -379.47434 -379.47434 -0.044745617 -0.053794612 -0.0040794237 -0.076362814 -379.47434 0 944500 -379.47434 -379.47434 -8.2628659e-05 -7.534792e-05 0.00022716818 -0.00039970623 -379.47434 0 944600 -379.47434 -379.47434 -4.4374418e-05 -0.00024193791 0.00016444035 -5.56257e-05 -379.47434 0 944695 -379.47434 -379.47434 -6.6087535e-10 -8.2451439e-09 -4.3808385e-09 1.0643356e-08 -379.47434 0 Loop time of 1.01512 on 1 procs for 845 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.469406393 -379.474343554 -379.474343554 Force two-norm initial, final = 0.619867 2.24754e-11 Force max component initial, final = 0.557182 9.30282e-12 Final line search alpha, max atom move = 1 9.30282e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85274 | 0.85274 | 0.85274 | 0.0 | 84.00 Neigh | 0.036737 | 0.036737 | 0.036737 | 0.0 | 3.62 Comm | 0.030198 | 0.030198 | 0.030198 | 0.0 | 2.97 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.10 Other | | 0.09426 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 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 : 944695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944695 -379.35118 -379.35118 155.67162 -136.67433 -26.806933 630.49611 -379.35118 0 944700 -379.35361 -379.35361 -402.45703 -210.01813 -238.90089 -758.45205 -379.35361 0 944800 -379.35574 -379.35574 13.739494 18.411528 13.491309 9.3156443 -379.35574 0 944900 -379.35575 -379.35575 5.6273127 9.6730768 1.462333 5.7465283 -379.35575 0 945000 -379.35575 -379.35575 -1.129242 3.3557639 -2.1212985 -4.6221916 -379.35575 0 945100 -379.35575 -379.35575 -0.23019595 -0.17781075 -0.36977448 -0.14300263 -379.35575 0 945200 -379.35575 -379.35575 -0.05757479 -0.036262731 -0.090846199 -0.04561544 -379.35575 0 945300 -379.35575 -379.35575 -0.012004358 0.0043461134 -0.020772683 -0.019586504 -379.35575 0 945400 -379.35575 -379.35575 1.8330094e-06 2.4499805e-05 8.8604933e-05 -0.00010760571 -379.35575 0 945500 -379.35575 -379.35575 -5.4747551e-06 -1.0996382e-05 9.8540685e-06 -1.5281952e-05 -379.35575 0 945587 -379.35575 -379.35575 -5.2574137e-09 -1.0400533e-08 7.2574495e-10 -6.0974529e-09 -379.35575 0 Loop time of 1.09556 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.351181781 -379.355754225 -379.355754225 Force two-norm initial, final = 0.592704 1.29543e-11 Force max component initial, final = 0.551385 9.10139e-12 Final line search alpha, max atom move = 1 9.10139e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90355 | 0.90355 | 0.90355 | 0.0 | 82.47 Neigh | 0.057855 | 0.057855 | 0.057855 | 0.0 | 5.28 Comm | 0.03336 | 0.03336 | 0.03336 | 0.0 | 3.05 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.09 Other | | 0.09961 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 99 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 : 945587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945587 -379.25976 -379.25976 126.43608 -162.18357 -68.469219 609.96102 -379.25976 0 945600 -379.26218 -379.26218 27.006062 37.817895 132.58803 -89.387742 -379.26218 0 945700 -379.26335 -379.26335 -55.541725 -42.036836 -61.149442 -63.438895 -379.26335 0 945800 -379.26336 -379.26336 1.4053233 0.076693145 1.5865693 2.5527076 -379.26336 0 945900 -379.26336 -379.26336 0.2400451 0.22160476 -0.29752145 0.796052 -379.26336 0 946000 -379.26336 -379.26336 0.00089025241 -0.17938208 0.16429422 0.017758617 -379.26336 0 946100 -379.26336 -379.26336 3.8293212e-06 7.8941817e-05 8.2073881e-05 -0.00014952773 -379.26336 0 946200 -379.26336 -379.26336 2.6059968e-07 4.4385175e-06 2.1693423e-06 -5.8260609e-06 -379.26336 0 946293 -379.26336 -379.26336 -2.9999785e-09 7.2436111e-10 -1.2447118e-08 2.7228208e-09 -379.26336 0 Loop time of 0.90608 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.259758581 -379.263364282 -379.263364282 Force two-norm initial, final = 0.573745 1.82897e-11 Force max component initial, final = 0.533695 1.08957e-11 Final line search alpha, max atom move = 1 1.08957e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72645 | 0.72645 | 0.72645 | 0.0 | 80.18 Neigh | 0.06961 | 0.06961 | 0.06961 | 0.0 | 7.68 Comm | 0.028419 | 0.028419 | 0.028419 | 0.0 | 3.14 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.09 Other | | 0.0806 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 119 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 : 946293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946293 -379.19361 -379.19361 0.12058004 -372.91588 -128.42653 501.70415 -379.19361 0 946300 -379.19454 -379.19454 -35.318923 -20.497827 -49.650898 -35.808044 -379.19454 0 946400 -379.19538 -379.19538 30.520435 -0.98165781 43.86791 48.675053 -379.19538 0 946500 -379.19546 -379.19546 1.4136205 1.4062988 1.2471586 1.5874042 -379.19546 0 946600 -379.19547 -379.19547 0.81644576 0.97151756 0.094968644 1.3828511 -379.19547 0 946700 -379.19547 -379.19547 0.08970872 0.13076533 -0.032215784 0.17057662 -379.19547 0 946800 -379.19547 -379.19547 0.11895618 0.029830977 0.059352725 0.26768484 -379.19547 0 946900 -379.19547 -379.19547 0.0040538166 0.015579126 0.0065351366 -0.0099528128 -379.19547 0 947000 -379.19547 -379.19547 -3.3123379e-06 0.0012840609 0.01417745 -0.015471448 -379.19547 0 947100 -379.19547 -379.19547 -1.6226813e-05 -1.605518e-05 -1.515118e-05 -1.7474079e-05 -379.19547 0 947200 -379.19547 -379.19547 1.2233663e-07 1.7097229e-07 4.882604e-08 1.4721156e-07 -379.19547 0 947277 -379.19547 -379.19547 1.1236681e-08 1.1157996e-08 7.4876754e-10 2.1803279e-08 -379.19547 0 Loop time of 1.21617 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.193610705 -379.195467326 -379.195467326 Force two-norm initial, final = 0.565871 2.25465e-11 Force max component initial, final = 0.439177 1.90814e-11 Final line search alpha, max atom move = 1 1.90814e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99718 | 0.99718 | 0.99718 | 0.0 | 81.99 Neigh | 0.070828 | 0.070828 | 0.070828 | 0.0 | 5.82 Comm | 0.037419 | 0.037419 | 0.037419 | 0.0 | 3.08 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.10 Other | | 0.1093 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 119 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 : 947277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947277 -379.14704 -379.14704 -105.51448 -522.13126 -143.38023 348.96805 -379.14704 0 947300 -379.14758 -379.14758 63.402259 -23.011045 79.038902 134.17892 -379.14758 0 947400 -379.14773 -379.14773 -0.2982943 -0.67740031 -0.32799168 0.11050909 -379.14773 0 947500 -379.14773 -379.14773 0.028804006 0.11481758 0.078894861 -0.10730042 -379.14773 0 947600 -379.14773 -379.14773 0.0016995188 -0.019512684 0.0064112564 0.018199983 -379.14773 0 947700 -379.14773 -379.14773 -0.00018782887 -0.00022790232 -0.00022716916 -0.00010841513 -379.14773 0 947800 -379.14773 -379.14773 -8.3807942e-08 -8.1177659e-08 -8.5311192e-08 -8.4934974e-08 -379.14773 0 947900 -379.14773 -379.14773 -8.2690512e-09 -8.4990821e-09 -4.4016687e-09 -1.1906403e-08 -379.14773 0 947912 -379.14773 -379.14773 -1.1117411e-09 -5.3131239e-09 -1.3032947e-09 3.2811953e-09 -379.14773 0 Loop time of 0.785937 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.147044732 -379.147734802 -379.147734802 Force two-norm initial, final = 0.565769 6.31422e-12 Force max component initial, final = 0.457175 4.65384e-12 Final line search alpha, max atom move = 1 4.65384e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66034 | 0.66034 | 0.66034 | 0.0 | 84.02 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 3.70 Comm | 0.023106 | 0.023106 | 0.023106 | 0.0 | 2.94 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.10 Other | | 0.07244 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 947912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947912 -379.11981 -379.11981 -86.748258 -368.94129 -106.08769 214.78421 -379.11981 0 948000 -379.12004 -379.12004 3.8193303 10.466461 8.3556412 -7.3641111 -379.12004 0 948100 -379.12005 -379.12005 0.31722931 0.23576822 -0.66959794 1.3855177 -379.12005 0 948200 -379.12005 -379.12005 -0.43183174 -0.33456909 0.63286052 -1.5937866 -379.12005 0 948300 -379.12005 -379.12005 0.39333753 1.2199931 -0.18248139 0.14250085 -379.12005 0 948400 -379.12005 -379.12005 -0.0055574828 -0.0059489165 -0.0059723365 -0.0047511953 -379.12005 0 948500 -379.12005 -379.12005 8.9612492e-05 4.9786961e-05 0.00014932897 6.9721549e-05 -379.12005 0 948600 -379.12005 -379.12005 -5.2497005e-06 -4.9302235e-06 -5.3968003e-06 -5.4220776e-06 -379.12005 0 948700 -379.12005 -379.12005 3.0402964e-09 9.5984612e-09 -1.8724056e-08 1.8246485e-08 -379.12005 0 948787 -379.12005 -379.12005 1.7381365e-08 8.3821167e-09 1.9637458e-08 2.412452e-08 -379.12005 0 Loop time of 1.08518 on 1 procs for 875 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 = -379.119809761 -379.120047843 -379.120047843 Force two-norm initial, final = 0.385885 2.83011e-11 Force max component initial, final = 0.323065 2.11205e-11 Final line search alpha, max atom move = 1 2.11205e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91949 | 0.91949 | 0.91949 | 0.0 | 84.73 Neigh | 0.032149 | 0.032149 | 0.032149 | 0.0 | 2.96 Comm | 0.031992 | 0.031992 | 0.031992 | 0.0 | 2.95 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.09 Other | | 0.1004 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 55 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 : 948787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948787 -379.11413 -379.11413 -13.54426 -65.905525 -37.572557 62.845302 -379.11413 0 948800 -379.11416 -379.11416 2.4893683 2.6180762 2.020325 2.8297035 -379.11416 0 948900 -379.11418 -379.11418 -3.2630166 -2.6412848 -7.5870883 0.43932334 -379.11418 0 949000 -379.11418 -379.11418 -3.7106208 -3.2563651 -0.17143648 -7.7040609 -379.11418 0 949100 -379.11418 -379.11418 0.024259216 0.069346149 -0.68463519 0.68806669 -379.11418 0 949200 -379.11418 -379.11418 -0.019227291 0.091339848 -0.033002709 -0.11601901 -379.11418 0 949300 -379.11418 -379.11418 -0.0051664473 -0.012449513 -0.0015322456 -0.0015175828 -379.11418 0 949400 -379.11418 -379.11418 -0.00065553544 -0.00070691949 -0.00018905644 -0.0010706304 -379.11418 0 949500 -379.11418 -379.11418 -1.2096272e-08 -1.9676213e-06 1.8919071e-06 3.9425442e-08 -379.11418 0 949568 -379.11418 -379.11418 1.7294302e-08 2.0387756e-08 2.9802494e-08 1.6926559e-09 -379.11418 0 Loop time of 0.956716 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.114133791 -379.114182408 -379.114182408 Force two-norm initial, final = 0.086967 1.51979e-10 Force max component initial, final = 0.0577112 3.14227e-11 Final line search alpha, max atom move = 1 3.14227e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81499 | 0.81499 | 0.81499 | 0.0 | 85.19 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 2.43 Comm | 0.027664 | 0.027664 | 0.027664 | 0.0 | 2.89 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.10 Other | | 0.08963 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949568 -379.13063 -379.13063 59.302345 258.50142 38.586401 -119.18079 -379.13063 0 949600 -379.13072 -379.13072 9.9524203 -15.703651 30.145835 15.415076 -379.13072 0 949700 -379.13073 -379.13073 2.4956805 2.1271316 3.6333404 1.7265694 -379.13073 0 949800 -379.13074 -379.13074 -1.0868698 -1.5077351 -0.73632437 -1.01655 -379.13074 0 949900 -379.13074 -379.13074 -0.029734209 -0.057595007 -0.066685081 0.035077461 -379.13074 0 950000 -379.13074 -379.13074 1.3763952e-07 -5.1477027e-07 -6.9474555e-07 1.6224344e-06 -379.13074 0 950100 -379.13074 -379.13074 -2.3689329e-08 -2.6669664e-08 -3.5322405e-08 -9.0759168e-09 -379.13074 0 950200 -379.13074 -379.13074 2.9760426e-09 4.5599379e-09 1.0990014e-09 3.2691884e-09 -379.13074 0 950246 -379.13074 -379.13074 -1.9809342e-09 -4.1771592e-09 -3.1639486e-10 -1.4492487e-09 -379.13074 0 Loop time of 0.841616 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.130625233 -379.130735864 -379.130735864 Force two-norm initial, final = 0.252047 4.55799e-12 Force max component initial, final = 0.226363 3.65732e-12 Final line search alpha, max atom move = 1 3.65732e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71903 | 0.71903 | 0.71903 | 0.0 | 85.43 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 2.06 Comm | 0.024827 | 0.024827 | 0.024827 | 0.0 | 2.95 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.10 Other | | 0.07947 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950246 -379.16825 -379.16825 86.254736 486.82015 97.397691 -325.45363 -379.16825 0 950300 -379.16874 -379.16874 -7.4880297 1.204723 -3.485207 -20.183605 -379.16874 0 950400 -379.16877 -379.16877 5.1526 19.04665 6.1128863 -9.701736 -379.16877 0 950500 -379.16878 -379.16878 -0.89443157 -0.86862287 -1.2550268 -0.55964499 -379.16878 0 950600 -379.16878 -379.16878 -0.00077377512 -0.0091253494 0.0062530432 0.00055098083 -379.16878 0 950700 -379.16878 -379.16878 -0.00029509675 -0.00066456566 -6.9124825e-05 -0.00015159977 -379.16878 0 950800 -379.16878 -379.16878 -7.2864879e-05 -6.0375778e-05 -6.4900866e-05 -9.3317993e-05 -379.16878 0 950900 -379.16878 -379.16878 -2.8775314e-07 -3.1650165e-07 -8.6422081e-07 3.1746303e-07 -379.16878 0 950933 -379.16878 -379.16878 1.4427349e-08 3.1456165e-09 9.7233019e-09 3.041313e-08 -379.16878 0 Loop time of 0.858562 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.168246092 -379.168780328 -379.168780328 Force two-norm initial, final = 0.521113 3.13459e-11 Force max component initial, final = 0.426299 2.66391e-11 Final line search alpha, max atom move = 1 2.66391e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71055 | 0.71055 | 0.71055 | 0.0 | 82.76 Neigh | 0.044308 | 0.044308 | 0.044308 | 0.0 | 5.16 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 3.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.07678 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 950933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950933 -379.2263 -379.2263 10.291411 477.50943 118.47324 -565.10844 -379.2263 0 951000 -379.22795 -379.22795 -43.306178 4.475425 -29.742229 -104.65173 -379.22795 0 951100 -379.22803 -379.22803 0.37227655 4.6211691 -2.1305224 -1.373817 -379.22803 0 951200 -379.22803 -379.22803 3.1109635 3.3806282 2.0502147 3.9020476 -379.22803 0 951300 -379.22803 -379.22803 0.18990785 3.1218914 -1.6484389 -0.903729 -379.22803 0 951400 -379.22803 -379.22803 -0.017881967 0.24224231 -0.11699248 -0.17889573 -379.22803 0 951500 -379.22803 -379.22803 -0.0021754375 0.0024292065 -0.0036584945 -0.0052970245 -379.22803 0 951600 -379.22803 -379.22803 -0.00015508137 -0.00024539225 0.00018360734 -0.00040345921 -379.22803 0 951700 -379.22803 -379.22803 -7.6404895e-06 -9.8277723e-06 -7.7934671e-06 -5.3002292e-06 -379.22803 0 951800 -379.22803 -379.22803 -2.2445658e-08 1.4307427e-08 -4.0096041e-08 -4.1548361e-08 -379.22803 0 951854 -379.22803 -379.22803 -1.3340778e-08 -1.6038215e-08 -6.6570179e-09 -1.7327102e-08 -379.22803 0 Loop time of 1.16517 on 1 procs for 921 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.226302344 -379.228033107 -379.228033107 Force two-norm initial, final = 0.660209 2.25194e-11 Force max component initial, final = 0.494831 1.51768e-11 Final line search alpha, max atom move = 1 1.51768e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98248 | 0.98248 | 0.98248 | 0.0 | 84.32 Neigh | 0.040887 | 0.040887 | 0.040887 | 0.0 | 3.51 Comm | 0.03393 | 0.03393 | 0.03393 | 0.0 | 2.91 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.09 Other | | 0.1066 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951854 -379.3091 -379.3091 -185.07879 193.45172 90.20922 -838.89732 -379.3091 0 951900 -379.31303 -379.31303 -11.726436 25.179037 -36.374837 -23.983507 -379.31303 0 952000 -379.31344 -379.31344 4.3340939 7.3501287 -2.5608494 8.2130024 -379.31344 0 952100 -379.31344 -379.31344 1.2586482 2.4825772 -0.18582961 1.4791971 -379.31344 0 952200 -379.31344 -379.31344 2.4939418 2.3549368 2.1814312 2.9454573 -379.31344 0 952300 -379.31344 -379.31344 -0.45802166 -0.84162765 -0.48695792 -0.045479412 -379.31344 0 952400 -379.31344 -379.31344 0.043267208 0.17439828 0.13823 -0.18282665 -379.31344 0 952500 -379.31344 -379.31344 0.0041351485 -0.0068548037 -0.14748225 0.1667425 -379.31344 0 952600 -379.31344 -379.31344 0.202944 0.16521268 0.22979422 0.21382509 -379.31344 0 952700 -379.31344 -379.31344 0.00018566206 0.00027514011 0.00012743167 0.00015441438 -379.31344 0 952800 -379.31344 -379.31344 1.6060356e-06 2.0118288e-06 1.5901101e-06 1.2161679e-06 -379.31344 0 952825 -379.31344 -379.31344 -2.1974864e-06 -2.2991848e-06 -2.248344e-06 -2.0449304e-06 -379.31344 0 Loop time of 1.24283 on 1 procs for 971 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.309102854 -379.31344127 -379.31344127 Force two-norm initial, final = 0.769492 3.35461e-09 Force max component initial, final = 0.734411 2.01154e-09 Final line search alpha, max atom move = 1 2.01154e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0357 | 1.0357 | 1.0357 | 0.0 | 83.33 Neigh | 0.056937 | 0.056937 | 0.056937 | 0.0 | 4.58 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 2.96 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.10 Other | | 0.112 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 952825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952825 -379.42481 -379.42481 -311.81596 19.871207 40.434741 -995.75383 -379.42481 0 952900 -379.43089 -379.43089 -2.826068 -19.910787 -3.1168169 14.5494 -379.43089 0 953000 -379.43104 -379.43104 -1.7743557 -3.535191 -1.647499 -0.1403771 -379.43104 0 953100 -379.43105 -379.43105 1.2355684 0.82466735 1.510441 1.3715969 -379.43105 0 953200 -379.43105 -379.43105 0.0012853747 -0.053083855 0.036277751 0.020662228 -379.43105 0 953300 -379.43105 -379.43105 -0.001864329 0.0089554807 -0.012597602 -0.0019508661 -379.43105 0 953400 -379.43105 -379.43105 -2.594319e-05 -4.5110366e-05 -1.6006423e-05 -1.6712782e-05 -379.43105 0 953500 -379.43105 -379.43105 -3.2131523e-07 -3.986502e-06 3.6169065e-06 -5.9435022e-07 -379.43105 0 953600 -379.43105 -379.43105 -8.3361848e-10 1.4081337e-08 -2.5607756e-08 9.0255638e-09 -379.43105 0 953677 -379.43105 -379.43105 -2.2500708e-09 -2.0067492e-09 -3.8378544e-09 -9.0560873e-10 -379.43105 0 Loop time of 1.11519 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.424808363 -379.431048214 -379.431048214 Force two-norm initial, final = 0.891716 4.91586e-12 Force max component initial, final = 0.871297 3.35606e-12 Final line search alpha, max atom move = 1 3.35606e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9245 | 0.9245 | 0.9245 | 0.0 | 82.90 Neigh | 0.054935 | 0.054935 | 0.054935 | 0.0 | 4.93 Comm | 0.033574 | 0.033574 | 0.033574 | 0.0 | 3.01 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.09 Other | | 0.101 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 91 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 : 953677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953677 -379.57245 -379.57245 -303.1669 57.696298 19.537573 -986.73458 -379.57245 0 953700 -379.57772 -379.57772 -24.887592 -189.90905 -276.51643 391.7627 -379.57772 0 953800 -379.57852 -379.57852 0.9048812 -3.8483754 1.7839346 4.7790844 -379.57852 0 953900 -379.57853 -379.57853 -0.27470265 0.46403335 -0.59001808 -0.69812323 -379.57853 0 954000 -379.57853 -379.57853 -0.38202638 -0.23337988 -0.74487571 -0.16782357 -379.57853 0 954100 -379.57853 -379.57853 -0.0017294097 -0.0024588964 -0.0022620158 -0.000467317 -379.57853 0 954200 -379.57853 -379.57853 -3.3055851e-05 -0.00039692515 7.2541913e-05 0.00022521568 -379.57853 0 954300 -379.57853 -379.57853 -1.1708419e-05 0.00015711777 -0.00023903226 4.6789234e-05 -379.57853 0 954400 -379.57853 -379.57853 -2.7264272e-07 -8.7043545e-06 1.0985316e-05 -3.0988897e-06 -379.57853 0 954500 -379.57853 -379.57853 7.4189146e-09 4.9212559e-09 7.5972075e-09 9.7382803e-09 -379.57853 0 954513 -379.57853 -379.57853 -9.0341515e-09 1.9980618e-09 -2.621878e-08 -2.8817363e-09 -379.57853 0 Loop time of 1.02382 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.572446912 -379.578526654 -379.578526654 Force two-norm initial, final = 0.890704 2.4497e-11 Force max component initial, final = 0.862904 2.29179e-11 Final line search alpha, max atom move = 1 2.29179e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86131 | 0.86131 | 0.86131 | 0.0 | 84.13 Neigh | 0.039563 | 0.039563 | 0.039563 | 0.0 | 3.86 Comm | 0.029992 | 0.029992 | 0.029992 | 0.0 | 2.93 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.09178 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 954513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954513 -379.74184 -379.74184 -229.50802 192.99012 21.307162 -902.82136 -379.74184 0 954600 -379.74705 -379.74705 8.0660811 13.03551 -1.0447134 12.207447 -379.74705 0 954700 -379.74709 -379.74709 7.5020958 6.5786954 9.616067 6.3115251 -379.74709 0 954800 -379.74709 -379.74709 -1.5907207 -1.747502 -1.6633722 -1.3612879 -379.74709 0 954900 -379.74709 -379.74709 0.010997416 -0.0024282125 0.0020792367 0.033341223 -379.74709 0 954945 -379.74709 -379.74709 -2.5184417e-05 0.00010829063 -0.00022515551 4.1311621e-05 -379.74709 0 Loop time of 0.559697 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.741842511 -379.747090996 -379.747090996 Force two-norm initial, final = 0.83799 5.79675e-07 Force max component initial, final = 0.789159 1.96759e-07 Final line search alpha, max atom move = 1 1.96759e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44875 | 0.44875 | 0.44875 | 0.0 | 80.18 Neigh | 0.044773 | 0.044773 | 0.044773 | 0.0 | 8.00 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 3.11 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.09 Other | | 0.0482 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954945 -379.92111 -379.92111 -150.62819 341.97035 33.737754 -827.59268 -379.92111 0 955000 -379.92548 -379.92548 4.4771567 -8.0784862 -16.40354 37.913496 -379.92548 0 955100 -379.92561 -379.92561 -1.0652165 -1.1318657 -1.5410715 -0.52271228 -379.92561 0 955200 -379.92561 -379.92561 -2.0044221 -0.73897459 -3.6797007 -1.5945909 -379.92561 0 955300 -379.92561 -379.92561 0.01755869 0.02189181 0.038026833 -0.007242571 -379.92561 0 955400 -379.92561 -379.92561 8.0013473e-05 4.6944802e-06 -2.2105937e-06 0.00023755653 -379.92561 0 955500 -379.92561 -379.92561 1.1617624e-05 2.5410689e-05 2.0132981e-05 -1.0690799e-05 -379.92561 0 955600 -379.92561 -379.92561 -2.4231489e-08 -2.4864434e-08 -2.5604148e-08 -2.2225886e-08 -379.92561 0 955622 -379.92561 -379.92561 -5.8338299e-09 -1.8143202e-08 9.1781151e-09 -8.5364026e-09 -379.92561 0 Loop time of 0.919908 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.921107836 -379.925610684 -379.925610684 Force two-norm initial, final = 0.814333 2.04752e-11 Force max component initial, final = 0.723181 1.58464e-11 Final line search alpha, max atom move = 1 1.58464e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71654 | 0.71654 | 0.71654 | 0.0 | 77.89 Neigh | 0.09555 | 0.09555 | 0.09555 | 0.0 | 10.39 Comm | 0.029655 | 0.029655 | 0.029655 | 0.0 | 3.22 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.09 Other | | 0.07722 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955622 -380.099 -380.099 -112.14513 435.27241 54.632656 -826.34046 -380.099 0 955700 -380.10303 -380.10303 -15.412043 -27.140181 -19.137137 0.041187962 -380.10303 0 955800 -380.10305 -380.10305 0.64416153 -1.9110636 1.0138901 2.8296581 -380.10305 0 955900 -380.10306 -380.10306 -2.598412 -2.3372957 -3.8465035 -1.6114368 -380.10306 0 956000 -380.10306 -380.10306 -1.2379319 -1.0545751 -2.5303797 -0.12884085 -380.10306 0 956100 -380.10306 -380.10306 -0.050532654 -0.15654854 0.023262239 -0.01831166 -380.10306 0 956200 -380.10306 -380.10306 0.15714703 0.28443207 0.17708223 0.0099267781 -380.10306 0 956300 -380.10306 -380.10306 0.01599046 0.033931055 -0.0012171348 0.015257459 -380.10306 0 956400 -380.10306 -380.10306 -1.4227143e-07 -1.0576862e-07 -1.8193337e-07 -1.3911229e-07 -380.10306 0 956500 -380.10306 -380.10306 -3.5122099e-08 -4.8477921e-08 1.2361025e-08 -6.9249402e-08 -380.10306 0 956507 -380.10306 -380.10306 -5.4583225e-09 -1.836055e-09 -1.204451e-09 -1.3334461e-08 -380.10306 0 Loop time of 1.12022 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099000183 -380.103056938 -380.103056938 Force two-norm initial, final = 0.844966 1.37281e-11 Force max component initial, final = 0.721955 1.16536e-11 Final line search alpha, max atom move = 1 1.16536e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94719 | 0.94719 | 0.94719 | 0.0 | 84.55 Neigh | 0.037064 | 0.037064 | 0.037064 | 0.0 | 3.31 Comm | 0.03242 | 0.03242 | 0.03242 | 0.0 | 2.89 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.09 Other | | 0.1023 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 956507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956507 -380.26636 -380.26636 -139.14344 393.07741 90.561688 -901.06943 -380.26636 0 956600 -380.27001 -380.27001 16.168293 -6.0517353 2.1962628 52.360351 -380.27001 0 956700 -380.27008 -380.27008 3.971731 4.7305111 0.24200779 6.942674 -380.27008 0 956800 -380.27008 -380.27008 -1.3921873 0.60544212 -0.70149588 -4.0805082 -380.27008 0 956900 -380.27008 -380.27008 0.2535509 0.91080849 0.19529875 -0.34545455 -380.27008 0 956965 -380.27008 -380.27008 -0.0013388547 -0.0027263143 0.0025093172 -0.0037995669 -380.27008 0 Loop time of 0.705265 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.266359255 -380.2700805 -380.2700805 Force two-norm initial, final = 0.884969 1.26184e-05 Force max component initial, final = 0.787149 3.32037e-06 Final line search alpha, max atom move = 1 3.32037e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49088 | 0.49088 | 0.49088 | 0.0 | 69.60 Neigh | 0.13477 | 0.13477 | 0.13477 | 0.0 | 19.11 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 3.57 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.05383 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 226 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 : 956965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956965 -380.41606 -380.41606 -209.65514 175.94281 110.32327 -915.23149 -380.41606 0 957000 -380.41878 -380.41878 -50.353134 -167.32785 59.246466 -42.978014 -380.41878 0 957100 -380.41898 -380.41898 8.654971 13.048193 14.870799 -1.9540796 -380.41898 0 957200 -380.41898 -380.41898 -2.3821462 -4.8105383 -3.1567553 0.82085503 -380.41898 0 957300 -380.41899 -380.41899 -2.4820923 -2.9827188 -2.5159475 -1.9476105 -380.41899 0 957400 -380.41899 -380.41899 0.018790844 0.15843377 0.020938507 -0.12299974 -380.41899 0 957500 -380.41899 -380.41899 0.00034930405 0.0011483349 -0.00017969214 7.9269382e-05 -380.41899 0 957600 -380.41899 -380.41899 3.9649537e-06 5.8943585e-06 2.9253546e-06 3.0751479e-06 -380.41899 0 957700 -380.41899 -380.41899 2.0599086e-08 -3.3812257e-07 2.9473392e-07 1.0518591e-07 -380.41899 0 957763 -380.41899 -380.41899 -7.1077289e-09 -1.7420499e-08 8.2753087e-09 -1.2177996e-08 -380.41899 0 Loop time of 1.03893 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416055849 -380.418985586 -380.418985586 Force two-norm initial, final = 0.837474 2.13711e-11 Force max component initial, final = 0.799428 1.52105e-11 Final line search alpha, max atom move = 1 1.52105e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85428 | 0.85428 | 0.85428 | 0.0 | 82.23 Neigh | 0.060031 | 0.060031 | 0.060031 | 0.0 | 5.78 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 2.99 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.09 Other | | 0.09244 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957763 -380.54129 -380.54129 -266.68921 -110.825 125.00668 -814.24931 -380.54129 0 957800 -380.54309 -380.54309 16.312469 34.591877 5.8732335 8.4722972 -380.54309 0 957900 -380.54323 -380.54323 6.7025249 11.218031 15.351475 -6.4619316 -380.54323 0 958000 -380.54324 -380.54324 0.013279093 -0.90548139 -0.63137357 1.5766922 -380.54324 0 958100 -380.54324 -380.54324 -0.15290374 -0.13113579 -0.14934465 -0.17823078 -380.54324 0 958200 -380.54324 -380.54324 0.00023391746 -0.0042191507 0.0046989903 0.00022191272 -380.54324 0 958300 -380.54324 -380.54324 4.5683666e-06 6.2152961e-06 4.2234623e-06 3.2663413e-06 -380.54324 0 958400 -380.54324 -380.54324 4.5034431e-09 -1.728229e-09 5.3322425e-09 9.9063159e-09 -380.54324 0 958444 -380.54324 -380.54324 1.6231825e-09 3.8167853e-09 2.844613e-09 -1.7918508e-09 -380.54324 0 Loop time of 0.912049 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.541286005 -380.543240076 -380.543240076 Force two-norm initial, final = 0.738552 5.72023e-12 Force max component initial, final = 0.711121 3.33264e-12 Final line search alpha, max atom move = 1 3.33264e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70583 | 0.70583 | 0.70583 | 0.0 | 77.39 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 10.97 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 3.25 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.09 Other | | 0.07557 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958444 -380.63796 -380.63796 -320.57315 -412.77765 125.1705 -674.11231 -380.63796 0 958500 -380.63915 -380.63915 -18.501529 -12.506401 -39.709495 -3.2886927 -380.63915 0 958600 -380.63922 -380.63922 -0.046880768 0.52145627 -0.41388391 -0.24821467 -380.63922 0 958700 -380.63922 -380.63922 0.12915062 0.095834786 -0.53046083 0.82207792 -380.63922 0 958800 -380.63922 -380.63922 -0.22458958 0.05839384 -0.49981466 -0.23234792 -380.63922 0 958900 -380.63922 -380.63922 -0.039170892 -0.12834053 0.018360512 -0.0075326602 -380.63922 0 959000 -380.63922 -380.63922 0.00022937574 8.6085851e-05 7.7657285e-05 0.00052438407 -380.63922 0 959100 -380.63922 -380.63922 2.8209547e-05 5.3791006e-05 8.823564e-06 2.2014072e-05 -380.63922 0 959200 -380.63922 -380.63922 4.4273923e-08 1.2806709e-06 -1.2262978e-06 7.8448678e-08 -380.63922 0 959300 -380.63922 -380.63922 1.3680287e-08 1.5358716e-08 1.2018519e-08 1.3663625e-08 -380.63922 0 959329 -380.63922 -380.63922 -4.8764757e-09 -3.0088838e-09 -2.6990586e-09 -8.9214848e-09 -380.63922 0 Loop time of 1.11292 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637958965 -380.639222646 -380.639222646 Force two-norm initial, final = 0.706652 9.63e-12 Force max component initial, final = 0.58863 7.79064e-12 Final line search alpha, max atom move = 1 7.79064e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94013 | 0.94013 | 0.94013 | 0.0 | 84.47 Neigh | 0.036931 | 0.036931 | 0.036931 | 0.0 | 3.32 Comm | 0.032576 | 0.032576 | 0.032576 | 0.0 | 2.93 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.09 Other | | 0.102 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 66 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 : 959329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959329 -380.70567 -380.70567 -313.10041 -607.35804 164.78366 -496.72687 -380.70567 0 959400 -380.70636 -380.70636 -8.7558822 -3.2110655 -26.060411 3.00383 -380.70636 0 959500 -380.70639 -380.70639 2.1891477 2.6549725 2.3998062 1.5126642 -380.70639 0 959600 -380.70639 -380.70639 -3.0727639 -2.4514835 -2.7907248 -3.9760833 -380.70639 0 959700 -380.70639 -380.70639 -0.2835289 -0.084538474 -0.23114396 -0.53490428 -380.70639 0 959800 -380.70639 -380.70639 0.06236376 0.052262295 0.16063266 -0.025803679 -380.70639 0 959900 -380.70639 -380.70639 0.0080088562 0.11459359 -0.30707555 0.21650853 -380.70639 0 960000 -380.70639 -380.70639 -0.12815002 -0.20423227 -0.14608295 -0.034134842 -380.70639 0 960100 -380.70639 -380.70639 -0.016111337 0.0089993553 -0.02934416 -0.027989205 -380.70639 0 960200 -380.70639 -380.70639 -9.0148826e-06 -7.881227e-05 0.00010763656 -5.5868935e-05 -380.70639 0 960300 -380.70639 -380.70639 5.550566e-08 -5.0994809e-07 4.736623e-07 2.0280277e-07 -380.70639 0 960400 -380.70639 -380.70639 -3.1271937e-08 9.9491534e-08 -1.3834154e-07 -5.4965808e-08 -380.70639 0 960417 -380.70639 -380.70639 -4.3951014e-08 -4.036589e-08 -4.6821711e-08 -4.466544e-08 -380.70639 0 Loop time of 1.36503 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.705666806 -380.706394351 -380.706394351 Force two-norm initial, final = 0.70363 6.81075e-11 Force max component initial, final = 0.530226 4.08554e-11 Final line search alpha, max atom move = 1 4.08554e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.135 | 1.135 | 1.135 | 0.0 | 83.15 Neigh | 0.066572 | 0.066572 | 0.066572 | 0.0 | 4.88 Comm | 0.040566 | 0.040566 | 0.040566 | 0.0 | 2.97 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.10 Other | | 0.1214 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 109 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 : 960417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960417 -380.74538 -380.74538 -242.55037 -667.26401 241.70919 -302.09627 -380.74538 0 960500 -380.74575 -380.74575 -10.436458 -1.3625325 -10.7476 -19.199242 -380.74575 0 960600 -380.74576 -380.74576 2.2767726 2.5649281 3.9882233 0.27716639 -380.74576 0 960700 -380.74576 -380.74576 0.045828401 0.1283288 0.045687045 -0.036530644 -380.74576 0 960800 -380.74576 -380.74576 0.00082230469 0.0057781811 -0.011302532 0.0079912648 -380.74576 0 960900 -380.74576 -380.74576 3.0501749e-06 2.6557467e-06 3.0725142e-06 3.4222637e-06 -380.74576 0 961000 -380.74576 -380.74576 3.9417112e-09 -3.2760486e-10 1.971232e-08 -7.5595818e-09 -380.74576 0 961061 -380.74576 -380.74576 5.7074494e-09 5.9279381e-09 5.7002166e-09 5.4941934e-09 -380.74576 0 Loop time of 0.805368 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 = -380.745379355 -380.745759854 -380.745759854 Force two-norm initial, final = 0.67454 8.78909e-12 Force max component initial, final = 0.582398 5.17515e-12 Final line search alpha, max atom move = 1 5.17515e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67864 | 0.67864 | 0.67864 | 0.0 | 84.26 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 3.63 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 2.94 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.07289 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 961061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961061 -380.75869 -380.75869 -108.65675 -562.96323 335.67752 -98.684524 -380.75869 0 961100 -380.75887 -380.75887 -6.5036491 0.26055972 -0.92259606 -18.848911 -380.75887 0 961200 -380.75888 -380.75888 0.4242287 0.69066508 0.54012039 0.041900631 -380.75888 0 961300 -380.75888 -380.75888 0.23934068 -0.47831482 0.3746937 0.82164316 -380.75888 0 961400 -380.75888 -380.75888 0.098220937 0.1778365 0.045105968 0.071720344 -380.75888 0 961500 -380.75888 -380.75888 -0.029181432 -0.036479342 -0.023642555 -0.0274224 -380.75888 0 961600 -380.75888 -380.75888 -0.012908488 -0.012583564 -0.016365872 -0.0097760274 -380.75888 0 961700 -380.75888 -380.75888 -0.010747239 -0.007025376 -0.014472774 -0.010743566 -380.75888 0 961800 -380.75888 -380.75888 0.00049031323 0.00059247511 0.00051650239 0.00036196219 -380.75888 0 961900 -380.75888 -380.75888 -1.3014475e-07 -1.3202885e-07 -1.5192425e-07 -1.0648116e-07 -380.75888 0 962000 -380.75888 -380.75888 2.3262561e-08 1.4881905e-08 3.0906522e-08 2.3999258e-08 -380.75888 0 962041 -380.75888 -380.75888 7.1491302e-10 1.3669395e-09 -9.5443992e-10 1.7322394e-09 -380.75888 0 Loop time of 1.20108 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.758692258 -380.758878571 -380.758878571 Force two-norm initial, final = 0.578709 2.63714e-12 Force max component initial, final = 0.491279 1.51158e-12 Final line search alpha, max atom move = 1 1.51158e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 85.63 Neigh | 0.025757 | 0.025757 | 0.025757 | 0.0 | 2.14 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 2.89 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.10 Other | | 0.1108 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962041 -380.74682 -380.74682 61.768668 -336.33684 428.03719 93.605649 -380.74682 0 962100 -380.74696 -380.74696 -1.1811829 1.081631 -1.6879241 -2.9372557 -380.74696 0 962200 -380.74696 -380.74696 0.85657552 0.028750568 -0.75982086 3.3007968 -380.74696 0 962300 -380.74696 -380.74696 -0.22513392 0.31694591 0.17906094 -1.1714086 -380.74696 0 962400 -380.74696 -380.74696 -0.043764923 0.6645391 -0.54018933 -0.25564454 -380.74696 0 962500 -380.74696 -380.74696 -0.026310828 -0.050602974 -0.031220455 0.0028909466 -380.74696 0 962600 -380.74696 -380.74696 -5.47754e-05 7.7409242e-05 9.709242e-06 -0.00025144468 -380.74696 0 962644 -380.74696 -380.74696 -1.6644502e-05 -1.1268024e-05 -2.8766085e-05 -9.8993958e-06 -380.74696 0 Loop time of 0.746116 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.746824505 -380.746959913 -380.746959913 Force two-norm initial, final = 0.482238 2.84428e-08 Force max component initial, final = 0.373505 2.50947e-08 Final line search alpha, max atom move = 1 2.50947e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64541 | 0.64541 | 0.64541 | 0.0 | 86.50 Neigh | 0.0088212 | 0.0088212 | 0.0088212 | 0.0 | 1.18 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 2.82 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.06993 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962644 -380.71156 -380.71156 224.31652 -88.315774 495.77336 265.49199 -380.71156 0 962700 -380.71178 -380.71178 -31.015326 -31.668337 -57.344975 -4.032665 -380.71178 0 962800 -380.71179 -380.71179 -2.4063638 -1.8820455 -2.2333156 -3.1037303 -380.71179 0 962900 -380.71179 -380.71179 0.088074593 -1.0697465 -0.49102381 1.8249941 -380.71179 0 963000 -380.71179 -380.71179 3.7874708 7.9332201 -1.644827 5.0740193 -380.71179 0 963100 -380.71179 -380.71179 -0.11711632 -0.247841 -0.12209929 0.018591342 -380.71179 0 963137 -380.71179 -380.71179 -0.12727666 -0.081653043 -0.19692057 -0.10325637 -380.71179 0 Loop time of 0.60722 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.711559852 -380.711790752 -380.711790752 Force two-norm initial, final = 0.498112 0.000207613 Force max component initial, final = 0.43263 0.000171821 Final line search alpha, max atom move = 1 0.000171821 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51592 | 0.51592 | 0.51592 | 0.0 | 84.97 Neigh | 0.018026 | 0.018026 | 0.018026 | 0.0 | 2.97 Comm | 0.01748 | 0.01748 | 0.01748 | 0.0 | 2.88 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.05506 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963137 -380.65743 -380.65743 348.63067 91.927105 518.6974 435.2675 -380.65743 0 963200 -380.65799 -380.65799 -0.95896966 9.9434725 1.95831 -14.778691 -380.65799 0 963300 -380.65799 -380.65799 0.40024837 -0.18559868 0.54691388 0.83942991 -380.65799 0 963400 -380.65799 -380.65799 -0.032781646 0.23690634 -0.25546617 -0.079785112 -380.65799 0 963500 -380.65799 -380.65799 -0.055347485 -0.070715624 0.15520994 -0.25053677 -380.65799 0 963600 -380.65799 -380.65799 0.00012490803 -0.00027993593 0.00026667379 0.00038798623 -380.65799 0 963700 -380.65799 -380.65799 3.688624e-06 1.6339963e-06 8.7220788e-06 7.0979683e-07 -380.65799 0 963800 -380.65799 -380.65799 1.094648e-08 5.9064128e-08 6.3806871e-08 -9.0031558e-08 -380.65799 0 963818 -380.65799 -380.65799 -1.0926189e-08 -5.5894464e-08 2.8001748e-08 -4.8858498e-09 -380.65799 0 Loop time of 0.829215 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.657429654 -380.65799307 -380.65799307 Force two-norm initial, final = 0.600476 5.57655e-11 Force max component initial, final = 0.452704 4.87996e-11 Final line search alpha, max atom move = 1 4.87996e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71064 | 0.71064 | 0.71064 | 0.0 | 85.70 Neigh | 0.018349 | 0.018349 | 0.018349 | 0.0 | 2.21 Comm | 0.023534 | 0.023534 | 0.023534 | 0.0 | 2.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.07574 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963818 -380.59311 -380.59311 382.56305 87.354633 480.90077 579.43374 -380.59311 0 963900 -380.59425 -380.59425 -11.953586 23.761278 -24.697773 -34.924263 -380.59425 0 964000 -380.59427 -380.59427 2.5591782 2.2488657 2.7448076 2.6838614 -380.59427 0 964100 -380.59427 -380.59427 0.21697623 0.65392616 0.36814801 -0.37114548 -380.59427 0 964200 -380.59427 -380.59427 0.00038901186 -0.0027032856 -0.00029761817 0.0041679393 -380.59427 0 964300 -380.59427 -380.59427 7.9471968e-06 8.3302293e-05 2.2487913e-05 -8.1948615e-05 -380.59427 0 964400 -380.59427 -380.59427 1.0610991e-08 1.6013411e-07 -2.3993575e-07 1.1163461e-07 -380.59427 0 964494 -380.59427 -380.59427 -1.3381827e-08 -1.0778238e-08 -1.7380242e-09 -2.7629218e-08 -380.59427 0 Loop time of 0.855857 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.593106952 -380.594270919 -380.594270919 Force two-norm initial, final = 0.670307 2.88615e-11 Force max component initial, final = 0.505835 2.41212e-11 Final line search alpha, max atom move = 1 2.41212e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70663 | 0.70663 | 0.70663 | 0.0 | 82.56 Neigh | 0.046549 | 0.046549 | 0.046549 | 0.0 | 5.44 Comm | 0.02589 | 0.02589 | 0.02589 | 0.0 | 3.02 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.07591 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964494 -380.52723 -380.52723 240.95812 -226.39948 380.58449 568.68934 -380.52723 0 964500 -380.52804 -380.52804 191.84471 160.06428 66.219491 349.25038 -380.52804 0 964600 -380.52848 -380.52848 -6.8604656 -20.840851 -13.015111 13.274565 -380.52848 0 964700 -380.52849 -380.52849 0.016516826 2.3640448 -1.7858836 -0.5286108 -380.52849 0 964800 -380.52849 -380.52849 -1.5375948 -2.9366126 -1.2304538 -0.44571799 -380.52849 0 964900 -380.52849 -380.52849 -0.0022972209 -0.021220177 0.030260161 -0.015931646 -380.52849 0 965000 -380.52849 -380.52849 -0.0013017269 -0.0017487799 -0.0017068968 -0.0004495041 -380.52849 0 965099 -380.52849 -380.52849 3.7966963e-05 2.7600023e-05 4.5807426e-05 4.0493441e-05 -380.52849 0 Loop time of 0.781502 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527233763 -380.528487782 -380.528487782 Force two-norm initial, final = 0.63856 6.08134e-08 Force max component initial, final = 0.496591 4.00014e-08 Final line search alpha, max atom move = 1 4.00014e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63864 | 0.63864 | 0.63864 | 0.0 | 81.72 Neigh | 0.048877 | 0.048877 | 0.048877 | 0.0 | 6.25 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 3.06 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.06923 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 965099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965099 -380.46459 -380.46459 77.040139 -504.59573 273.04789 462.66825 -380.46459 0 965100 -380.46475 -380.46475 -145.20791 -176.42639 -61.382307 -197.81504 -380.46475 0 965200 -380.4655 -380.4655 -6.3309155 -4.7166006 -7.4423681 -6.8337779 -380.4655 0 965300 -380.4655 -380.4655 2.3210097 2.2920418 2.2465436 2.4244437 -380.4655 0 965400 -380.4655 -380.4655 1.2570039 1.0210601 0.82559592 1.9243558 -380.4655 0 965500 -380.4655 -380.4655 -0.34985729 -0.250112 -0.37699277 -0.4224671 -380.4655 0 965600 -380.4655 -380.4655 -0.00568759 -0.0057736424 -0.018247073 0.006957945 -380.4655 0 965700 -380.4655 -380.4655 0.0026204235 -0.021133863 0.016117374 0.01287776 -380.4655 0 965800 -380.4655 -380.4655 0.0068814553 0.0073941759 0.0062598681 0.0069903218 -380.4655 0 965900 -380.4655 -380.4655 5.4693825e-07 2.9050227e-07 6.4357472e-07 7.0673775e-07 -380.4655 0 966000 -380.4655 -380.4655 7.1510486e-09 8.5309927e-09 9.0523919e-09 3.8697612e-09 -380.4655 0 966094 -380.4655 -380.4655 -1.812512e-09 -2.8112189e-09 -1.8136743e-09 -8.1264271e-10 -380.4655 0 Loop time of 1.25293 on 1 procs for 995 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 = -380.464588911 -380.465502941 -380.465502941 Force two-norm initial, final = 0.649234 3.31893e-12 Force max component initial, final = 0.440705 2.45634e-12 Final line search alpha, max atom move = 1 2.45634e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 84.03 Neigh | 0.047199 | 0.047199 | 0.047199 | 0.0 | 3.77 Comm | 0.036791 | 0.036791 | 0.036791 | 0.0 | 2.94 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.10 Other | | 0.1146 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 79 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 : 966094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966094 -380.41276 -380.41276 21.753221 -470.20431 178.61843 356.84554 -380.41276 0 966100 -380.41313 -380.41313 -34.778545 39.497378 -34.545613 -109.2874 -380.41313 0 966200 -380.41332 -380.41332 3.9591028 3.2191709 5.3549421 3.3031955 -380.41332 0 966300 -380.41332 -380.41332 -1.5332189 0.35235801 -1.7696884 -3.1823263 -380.41332 0 966400 -380.41332 -380.41332 -0.15754152 -0.21550279 -0.29050035 0.033378582 -380.41332 0 966500 -380.41332 -380.41332 -0.021699389 -0.046819293 0.090596457 -0.10887533 -380.41332 0 966600 -380.41332 -380.41332 -0.00029599591 -0.0038806357 0.00040707502 0.002585573 -380.41332 0 966700 -380.41332 -380.41332 -6.0405509e-05 -3.7244886e-05 -3.8249096e-05 -0.00010572255 -380.41332 0 966800 -380.41332 -380.41332 1.4806851e-06 1.5300369e-06 1.4104031e-06 1.5016153e-06 -380.41332 0 966900 -380.41332 -380.41332 -1.3434194e-08 -1.061378e-08 -1.5223855e-08 -1.4464948e-08 -380.41332 0 967000 -380.41332 -380.41332 -2.4682702e-09 -4.8256095e-09 -3.9538807e-09 1.3746798e-09 -380.41332 0 967038 -380.41332 -380.41332 -6.2133287e-10 -5.7486683e-10 -1.1918587e-09 -9.7273049e-11 -380.41332 0 Loop time of 1.17309 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.412758622 -380.413319848 -380.413319848 Force two-norm initial, final = 0.542224 2.03074e-12 Force max component initial, final = 0.410702 1.04097e-12 Final line search alpha, max atom move = 1 1.04097e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99872 | 0.99872 | 0.99872 | 0.0 | 85.14 Neigh | 0.030159 | 0.030159 | 0.030159 | 0.0 | 2.57 Comm | 0.033827 | 0.033827 | 0.033827 | 0.0 | 2.88 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.10 Other | | 0.109 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967038 -380.38109 -380.38109 8.9945405 -274.56378 79.339918 222.20749 -380.38109 0 967100 -380.38129 -380.38129 -2.1483784 -11.907769 -1.5252697 6.9879034 -380.38129 0 967200 -380.3813 -380.3813 -0.5330314 -1.5074591 -0.66981165 0.57817652 -380.3813 0 967300 -380.3813 -380.3813 0.46012323 0.30672219 1.2372389 -0.16359136 -380.3813 0 967400 -380.3813 -380.3813 -0.15907255 -0.1333675 -0.1243902 -0.21945995 -380.3813 0 967470 -380.3813 -380.3813 -0.00023492077 -0.0029557129 -0.00037919879 0.0026301494 -380.3813 0 Loop time of 0.544638 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.381093357 -380.381302243 -380.381302243 Force two-norm initial, final = 0.318192 3.51434e-06 Force max component initial, final = 0.23983 2.58231e-06 Final line search alpha, max atom move = 1 2.58231e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4526 | 0.4526 | 0.4526 | 0.0 | 83.10 Neigh | 0.026 | 0.026 | 0.026 | 0.0 | 4.77 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 2.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04921 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967470 -380.3752 -380.3752 -9.5147793 -38.628539 -29.290973 39.375173 -380.3752 0 967500 -380.37523 -380.37523 0.30352267 3.5226851 -2.2103263 -0.40179076 -380.37523 0 967600 -380.37523 -380.37523 1.4503877 2.6911603 1.2307652 0.42923776 -380.37523 0 967700 -380.37523 -380.37523 -0.037475443 -0.067316943 -0.15521791 0.11010852 -380.37523 0 967800 -380.37523 -380.37523 0.37569938 0.78731681 0.51960613 -0.17982481 -380.37523 0 967900 -380.37523 -380.37523 -0.26230814 -0.3297249 -0.18808904 -0.26911047 -380.37523 0 968000 -380.37523 -380.37523 2.0349094e-05 0.0001130858 0.00045660488 -0.0005086434 -380.37523 0 968100 -380.37523 -380.37523 2.3885325e-05 1.8611822e-05 2.781006e-05 2.5234094e-05 -380.37523 0 968200 -380.37523 -380.37523 -9.2288368e-07 -9.0875967e-07 -8.763387e-07 -9.8355268e-07 -380.37523 0 968300 -380.37523 -380.37523 8.4982104e-09 1.281116e-08 2.3885136e-09 1.0294957e-08 -380.37523 0 968328 -380.37523 -380.37523 -2.1851525e-10 -1.096962e-08 -2.8515588e-10 1.0599231e-08 -380.37523 0 Loop time of 1.0025 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375203616 -380.375234564 -380.375234564 Force two-norm initial, final = 0.0564068 1.34551e-11 Force max component initial, final = 0.0343951 9.58235e-12 Final line search alpha, max atom move = 1 9.58235e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86966 | 0.86966 | 0.86966 | 0.0 | 86.75 Neigh | 0.0094106 | 0.0094106 | 0.0094106 | 0.0 | 0.94 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 2.83 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.10 Other | | 0.09392 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 968328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968328 -380.39508 -380.39508 -45.219804 187.65229 -141.56837 -181.74333 -380.39508 0 968400 -380.39529 -380.39529 -0.40013792 -0.45639988 -0.85441508 0.1104012 -380.39529 0 968500 -380.39529 -380.39529 -0.1426979 0.31832835 0.22470261 -0.97112466 -380.39529 0 968600 -380.39529 -380.39529 -0.00047922904 0.002824154 -0.001303072 -0.0029587691 -380.39529 0 968700 -380.39529 -380.39529 -0.0002359676 -0.00013836033 -0.00015965732 -0.00040988517 -380.39529 0 968800 -380.39529 -380.39529 2.2780765e-09 -7.4494275e-08 4.7079884e-08 3.4248621e-08 -380.39529 0 968837 -380.39529 -380.39529 -1.9186406e-08 -7.9927738e-09 -2.6383731e-08 -2.3182713e-08 -380.39529 0 Loop time of 0.624843 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.395081091 -380.395292331 -380.395292331 Force two-norm initial, final = 0.262955 3.40313e-11 Force max component initial, final = 0.163918 2.3047e-11 Final line search alpha, max atom move = 1 2.3047e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53412 | 0.53412 | 0.53412 | 0.0 | 85.48 Neigh | 0.013933 | 0.013933 | 0.013933 | 0.0 | 2.23 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 2.91 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.05794 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 968837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968837 -380.43575 -380.43575 -100.91983 350.38422 -250.25771 -402.886 -380.43575 0 968900 -380.4364 -380.4364 38.410737 38.808621 36.282509 40.141081 -380.4364 0 969000 -380.43644 -380.43644 -8.9130387 -11.190445 -8.3595981 -7.1890723 -380.43644 0 969100 -380.43644 -380.43644 4.7682466 2.4174678 5.8399333 6.0473389 -380.43644 0 969200 -380.43645 -380.43645 0.83858056 0.77092106 0.78033876 0.96448186 -380.43645 0 969300 -380.43645 -380.43645 0.00040476694 -0.0033411702 -0.00075429027 0.0053097613 -380.43645 0 969400 -380.43645 -380.43645 1.2241041e-05 0.00015849552 1.9178651e-06 -0.00012369026 -380.43645 0 969500 -380.43645 -380.43645 2.2968726e-07 2.2956929e-07 9.9127716e-08 3.6036477e-07 -380.43645 0 969600 -380.43645 -380.43645 -6.8458753e-09 -2.8046828e-09 3.367258e-08 -5.1405523e-08 -380.43645 0 969633 -380.43645 -380.43645 7.7557583e-09 4.5003548e-08 -1.848824e-08 -3.2480332e-09 -380.43645 0 Loop time of 1.01876 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435747932 -380.436445412 -380.436445412 Force two-norm initial, final = 0.520465 4.29388e-11 Force max component initial, final = 0.351909 3.92959e-11 Final line search alpha, max atom move = 1 3.92959e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83381 | 0.83381 | 0.83381 | 0.0 | 81.85 Neigh | 0.059951 | 0.059951 | 0.059951 | 0.0 | 5.88 Comm | 0.031282 | 0.031282 | 0.031282 | 0.0 | 3.07 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.09 Other | | 0.0926 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 103 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 : 969633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969633 -380.49002 -380.49002 -218.89259 303.82267 -360.78454 -599.71589 -380.49002 0 969700 -380.49129 -380.49129 -28.082833 -10.500819 -61.235968 -12.511712 -380.49129 0 969800 -380.49132 -380.49132 -0.081595541 0.16736728 -0.0089375898 -0.40321631 -380.49132 0 969900 -380.49132 -380.49132 0.018531725 -0.10164285 0.19648732 -0.039249292 -380.49132 0 970000 -380.49132 -380.49132 0.00010735187 -0.00028819205 -8.2793268e-05 0.00069304092 -380.49132 0 Loop time of 0.474271 on 1 procs for 367 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 = -380.490022718 -380.491319155 -380.491319155 Force two-norm initial, final = 0.674751 3.79955e-06 Force max component initial, final = 0.523782 8.03844e-07 Final line search alpha, max atom move = 1 8.03844e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37252 | 0.37252 | 0.37252 | 0.0 | 78.55 Neigh | 0.045233 | 0.045233 | 0.045233 | 0.0 | 9.54 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.21 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.08 Other | | 0.04082 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 970000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970000 -380.55248 -380.55248 -394.29637 25.830259 -481.20523 -727.51413 -380.55248 0 970100 -380.55414 -380.55414 1.324932 -0.25037365 2.072175 2.1529947 -380.55414 0 970200 -380.55415 -380.55415 -0.40577884 1.3665589 -2.021139 -0.56275637 -380.55415 0 970300 -380.55415 -380.55415 -0.61228986 -0.69541684 0.2033377 -1.3447904 -380.55415 0 970400 -380.55415 -380.55415 0.0090710086 0.018300504 -0.0072630486 0.016175571 -380.55415 0 970498 -380.55415 -380.55415 0.0043268706 0.016546652 0.0041126404 -0.007678681 -380.55415 0 Loop time of 0.629611 on 1 procs for 498 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 = -380.552484409 -380.554146547 -380.554146547 Force two-norm initial, final = 0.772763 1.63594e-05 Force max component initial, final = 0.635287 1.4443e-05 Final line search alpha, max atom move = 1 1.4443e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51874 | 0.51874 | 0.51874 | 0.0 | 82.39 Neigh | 0.034281 | 0.034281 | 0.034281 | 0.0 | 5.44 Comm | 0.01911 | 0.01911 | 0.01911 | 0.0 | 3.04 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05677 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970498 -380.61604 -380.61604 -426.3684 -69.597554 -568.44086 -641.06679 -380.61604 0 970500 -380.61617 -380.61617 -4.9482983 -60.984454 -14.086762 60.226321 -380.61617 0 970600 -380.61713 -380.61713 3.8283703 8.1179444 -5.9596616 9.3268282 -380.61713 0 970700 -380.61714 -380.61714 -2.0864804 -1.1363011 -1.6035436 -3.5195965 -380.61714 0 970800 -380.61714 -380.61714 1.9870028 1.6536312 1.4657558 2.8416214 -380.61714 0 970900 -380.61714 -380.61714 -0.026167881 -0.12795132 -0.0003210994 0.049768778 -380.61714 0 971000 -380.61714 -380.61714 -0.00037020099 4.8771104e-05 -0.00013607574 -0.0010232983 -380.61714 0 971100 -380.61714 -380.61714 1.0104146e-06 2.1909299e-06 1.509932e-06 -6.6961807e-07 -380.61714 0 971200 -380.61714 -380.61714 1.2821526e-08 8.8403385e-09 2.1580815e-08 8.0434244e-09 -380.61714 0 971234 -380.61714 -380.61714 -3.2434874e-09 2.2604313e-08 -1.2531344e-08 -1.9803432e-08 -380.61714 0 Loop time of 0.921112 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.61603952 -380.617140093 -380.617140093 Force two-norm initial, final = 0.757933 2.85145e-11 Force max component initial, final = 0.559644 1.97255e-11 Final line search alpha, max atom move = 1 1.97255e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75673 | 0.75673 | 0.75673 | 0.0 | 82.15 Neigh | 0.051378 | 0.051378 | 0.051378 | 0.0 | 5.58 Comm | 0.02846 | 0.02846 | 0.02846 | 0.0 | 3.09 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.08349 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 971234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971234 -380.66708 -380.66708 -300.60439 102.88267 -588.18521 -416.51063 -380.66708 0 971300 -380.66752 -380.66752 15.005135 9.9781646 20.19949 14.837751 -380.66752 0 971400 -380.66752 -380.66752 0.23152523 0.29747585 0.35549807 0.041601781 -380.66752 0 971500 -380.66752 -380.66752 0.012814946 0.21108283 0.41692883 -0.58956682 -380.66752 0 971600 -380.66752 -380.66752 0.0042354626 0.0062482964 0.0024915937 0.0039664979 -380.66752 0 971700 -380.66752 -380.66752 3.9097655e-05 0.00032279725 -0.00020689796 1.3936801e-06 -380.66752 0 971800 -380.66752 -380.66752 3.7725102e-06 4.5643629e-06 3.3545738e-06 3.398594e-06 -380.66752 0 971842 -380.66752 -380.66752 -1.618866e-06 -1.0738722e-06 -9.1263326e-07 -2.8700924e-06 -380.66752 0 Loop time of 0.731169 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.667075945 -380.66752396 -380.66752396 Force two-norm initial, final = 0.638166 2.79878e-09 Force max component initial, final = 0.513339 2.50467e-09 Final line search alpha, max atom move = 1 2.50467e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61971 | 0.61971 | 0.61971 | 0.0 | 84.76 Neigh | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.68 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 2.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.06933 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971842 -380.69486 -380.69486 -136.26388 339.77883 -553.22485 -195.3456 -380.69486 0 971900 -380.69508 -380.69508 0.20994751 -1.3841888 -0.93984598 2.9538773 -380.69508 0 972000 -380.69508 -380.69508 -3.0937105 -2.6929549 -2.2325458 -4.3556309 -380.69508 0 972100 -380.69508 -380.69508 -0.42601434 -0.95014542 -1.3379158 1.0100182 -380.69508 0 972200 -380.69508 -380.69508 0.4256747 0.169725 0.62303387 0.48426525 -380.69508 0 972300 -380.69508 -380.69508 0.056096204 0.01091147 0.085652671 0.071724471 -380.69508 0 972400 -380.69508 -380.69508 0.0012928542 0.001181365 0.0017113154 0.00098588222 -380.69508 0 972500 -380.69508 -380.69508 0.00073721112 -4.5951109e-05 0.0012769705 0.00098061396 -380.69508 0 972600 -380.69508 -380.69508 6.7166458e-08 2.1561104e-08 9.2905776e-08 8.7032495e-08 -380.69508 0 972658 -380.69508 -380.69508 -4.8661538e-09 -5.7377251e-09 -6.3321752e-09 -2.528561e-09 -380.69508 0 Loop time of 0.993705 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.694861143 -380.695084408 -380.695084408 Force two-norm initial, final = 0.592218 1.07117e-11 Force max component initial, final = 0.482738 5.52694e-12 Final line search alpha, max atom move = 1 5.52694e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86099 | 0.86099 | 0.86099 | 0.0 | 86.64 Neigh | 0.0060072 | 0.0060072 | 0.0060072 | 0.0 | 0.60 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 2.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.10 Other | | 0.09692 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 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 : 972658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972658 -380.69453 -380.69453 34.559015 560.78129 -479.91593 22.811683 -380.69453 0 972700 -380.69474 -380.69474 0.038009677 -1.8618955 2.1413976 -0.16547299 -380.69474 0 972800 -380.69474 -380.69474 8.9472286 9.3359277 8.8596718 8.6460864 -380.69474 0 972900 -380.69474 -380.69474 -0.94917537 -1.0876734 1.3220746 -3.0819273 -380.69474 0 973000 -380.69474 -380.69474 -0.6090443 -0.52206199 -0.42951618 -0.87555472 -380.69474 0 973100 -380.69474 -380.69474 0.0043426075 0.0086195708 0.01592875 -0.011520498 -380.69474 0 973200 -380.69474 -380.69474 2.7154913e-06 2.7941985e-05 -5.8808924e-06 -1.3914619e-05 -380.69474 0 973300 -380.69474 -380.69474 4.6125658e-07 -4.7333491e-06 -1.4061757e-06 7.5232945e-06 -380.69474 0 973400 -380.69474 -380.69474 -1.0824855e-08 -2.582798e-07 1.208355e-07 1.0496974e-07 -380.69474 0 973435 -380.69474 -380.69474 7.9406457e-09 4.916314e-09 7.4557786e-09 1.1449845e-08 -380.69474 0 Loop time of 0.874361 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.694530297 -380.694739052 -380.694739052 Force two-norm initial, final = 0.644458 1.69989e-11 Force max component initial, final = 0.48929 9.99041e-12 Final line search alpha, max atom move = 1 9.99041e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76078 | 0.76078 | 0.76078 | 0.0 | 87.01 Neigh | 0.0037107 | 0.0037107 | 0.0037107 | 0.0 | 0.42 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.10 Other | | 0.08359 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973435 -380.66437 -380.66437 179.53706 694.28521 -389.74608 234.07207 -380.66437 0 973500 -380.66469 -380.66469 -3.7309635 3.7350576 -1.4596325 -13.468316 -380.66469 0 973600 -380.6647 -380.6647 0.065141314 2.5694333 -0.81558901 -1.5584204 -380.6647 0 973700 -380.6647 -380.6647 1.6139657 1.3035625 2.9300971 0.6082373 -380.6647 0 973800 -380.6647 -380.6647 -1.183146 -0.50759384 -1.0884421 -1.9534021 -380.6647 0 973900 -380.6647 -380.6647 -0.0021340338 0.004941715 -0.014708967 0.0033651501 -380.6647 0 974000 -380.6647 -380.6647 -1.1686469e-05 1.6497545e-05 -1.3921943e-05 -3.763501e-05 -380.6647 0 974100 -380.6647 -380.6647 -1.8686529e-07 3.389055e-06 -1.8477889e-06 -2.101862e-06 -380.6647 0 974200 -380.6647 -380.6647 -7.9952836e-09 -6.0760243e-09 -6.8918405e-09 -1.1017986e-08 -380.6647 0 974231 -380.6647 -380.6647 2.6861346e-10 -3.5941371e-10 -1.1925491e-10 1.284509e-09 -380.6647 0 Loop time of 0.979375 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.664372855 -380.664697233 -380.664697233 Force two-norm initial, final = 0.724826 1.96594e-12 Force max component initial, final = 0.605788 1.12085e-12 Final line search alpha, max atom move = 1 1.12085e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81598 | 0.81598 | 0.81598 | 0.0 | 83.32 Neigh | 0.040792 | 0.040792 | 0.040792 | 0.0 | 4.17 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 3.04 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.09 Other | | 0.09176 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 70 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 : 974231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974231 -380.60423 -380.60423 261.7331 681.43592 -303.87142 407.6348 -380.60423 0 974300 -380.60476 -380.60476 1.0699581 -1.0819821 -3.0339401 7.3257966 -380.60476 0 974400 -380.60476 -380.60476 1.7250904 2.7130485 1.7910933 0.67112947 -380.60476 0 974500 -380.60476 -380.60476 -3.1620495 -3.5052661 -4.5800569 -1.4008256 -380.60476 0 974600 -380.60476 -380.60476 0.52700399 -0.30139621 1.0864435 0.79596472 -380.60476 0 974700 -380.60476 -380.60476 -0.00010963169 0.0015214448 -0.0023358684 0.00048552856 -380.60476 0 974800 -380.60476 -380.60476 -0.00035763737 -0.00059338239 -0.00049020948 1.0679764e-05 -380.60476 0 974900 -380.60476 -380.60476 -2.4155687e-05 -2.1865075e-05 -1.2486417e-05 -3.8115569e-05 -380.60476 0 974945 -380.60476 -380.60476 5.9045659e-07 1.1509871e-06 4.305419e-07 1.8984076e-07 -380.60476 0 Loop time of 0.830003 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.60423313 -380.604764226 -380.604764226 Force two-norm initial, final = 0.7441 1.17383e-09 Force max component initial, final = 0.594645 1.00416e-09 Final line search alpha, max atom move = 1 1.00416e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70853 | 0.70853 | 0.70853 | 0.0 | 85.36 Neigh | 0.01738 | 0.01738 | 0.01738 | 0.0 | 2.09 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 2.96 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.10 Other | | 0.07852 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 974945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974945 -380.51512 -380.51512 274.37006 534.21857 -239.19876 528.09037 -380.51512 0 975000 -380.51593 -380.51593 -0.83674501 2.0180414 6.3496829 -10.877959 -380.51593 0 975100 -380.51594 -380.51594 -0.47353877 0.15623776 0.71825935 -2.2951134 -380.51594 0 975200 -380.51594 -380.51594 0.52479472 -0.23704021 1.872868 -0.061443595 -380.51594 0 975300 -380.51594 -380.51594 0.013345164 -0.018348888 -0.0037581348 0.062142514 -380.51594 0 975400 -380.51594 -380.51594 -0.0029532981 0.033986487 -0.039190141 -0.0036562408 -380.51594 0 975500 -380.51594 -380.51594 -4.0000254e-05 -0.00030193569 0.00021649522 -3.4560291e-05 -380.51594 0 975600 -380.51594 -380.51594 1.0606171e-06 1.9722878e-06 1.5749668e-06 -3.6540312e-07 -380.51594 0 975606 -380.51594 -380.51594 -6.8401306e-09 -1.7893341e-07 1.5531532e-07 3.0977041e-09 -380.51594 0 Loop time of 0.777092 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.515117074 -380.515940708 -380.515940708 Force two-norm initial, final = 0.692981 3.72177e-10 Force max component initial, final = 0.466258 1.56156e-10 Final line search alpha, max atom move = 1 1.56156e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65183 | 0.65183 | 0.65183 | 0.0 | 83.88 Neigh | 0.028041 | 0.028041 | 0.028041 | 0.0 | 3.61 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 3.02 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.07283 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 975606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975606 -380.39922 -380.39922 214.70992 264.61744 -216.35319 595.8655 -380.39922 0 975700 -380.40039 -380.40039 -1.6752269 -2.414117 15.589968 -18.201531 -380.40039 0 975800 -380.4004 -380.4004 0.41310529 0.22609437 0.50978582 0.50343569 -380.4004 0 975900 -380.4004 -380.4004 -0.016903535 -0.046056926 -0.0022513891 -0.0024022885 -380.4004 0 976000 -380.4004 -380.4004 -0.0038158034 -0.0029906324 -0.0029922153 -0.0054645625 -380.4004 0 976082 -380.4004 -380.4004 -2.0308898e-09 -2.1413834e-07 2.7263875e-07 -6.4593073e-08 -380.4004 0 Loop time of 0.587251 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.399215055 -380.400395499 -380.400395499 Force two-norm initial, final = 0.608896 3.1639e-10 Force max component initial, final = 0.520163 2.38092e-10 Final line search alpha, max atom move = 1 2.38092e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47546 | 0.47546 | 0.47546 | 0.0 | 80.96 Neigh | 0.03849 | 0.03849 | 0.03849 | 0.0 | 6.55 Comm | 0.01855 | 0.01855 | 0.01855 | 0.0 | 3.16 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05412 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976082 -380.25966 -380.25966 124.26839 -55.840721 -203.8692 632.51508 -380.25966 0 976100 -380.26106 -380.26106 26.535631 39.160959 8.3960855 32.049848 -380.26106 0 976200 -380.26136 -380.26136 -12.494483 -8.361479 -16.76989 -12.352082 -380.26136 0 976300 -380.26136 -380.26136 -0.54459818 -1.5770878 -2.8528694 2.7961627 -380.26136 0 976400 -380.26136 -380.26136 0.96507359 1.9542993 -0.10839774 1.0493192 -380.26136 0 976500 -380.26136 -380.26136 0.013892754 0.020402389 0.0077653487 0.013510524 -380.26136 0 976600 -380.26136 -380.26136 2.6592729e-05 -4.9012349e-05 -8.8295872e-05 0.00021708641 -380.26136 0 976700 -380.26136 -380.26136 5.9277782e-07 6.1219497e-07 5.4412671e-07 6.2201179e-07 -380.26136 0 976777 -380.26136 -380.26136 -1.5966607e-09 -2.8858441e-11 -3.9037976e-09 -8.573262e-10 -380.26136 0 Loop time of 0.875011 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.259663876 -380.261360937 -380.261360937 Force two-norm initial, final = 0.5964 3.95533e-12 Force max component initial, final = 0.55225 3.4093e-12 Final line search alpha, max atom move = 1 3.4093e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72055 | 0.72055 | 0.72055 | 0.0 | 82.35 Neigh | 0.045595 | 0.045595 | 0.045595 | 0.0 | 5.21 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 3.07 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.10 Other | | 0.08096 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 79 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 : 976777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976777 -380.102 -380.102 58.422722 -321.06443 -173.38914 669.72173 -380.102 0 976800 -380.10437 -380.10437 -9.632783 -27.067878 4.6802049 -6.5106763 -380.10437 0 976900 -380.10463 -380.10463 11.568338 11.35003 19.212541 4.1424416 -380.10463 0 977000 -380.10464 -380.10464 0.040051166 1.1534032 -0.58171658 -0.45153314 -380.10464 0 977100 -380.10464 -380.10464 1.0643411 1.5417416 1.3442615 0.30702011 -380.10464 0 977200 -380.10464 -380.10464 0.036387662 0.097929881 -0.062023893 0.073256999 -380.10464 0 977300 -380.10464 -380.10464 -9.6963179e-05 0.00069008614 -0.0011549369 0.00017396126 -380.10464 0 977400 -380.10464 -380.10464 -2.3954687e-06 5.1345481e-07 -4.9337042e-06 -2.7661566e-06 -380.10464 0 977500 -380.10464 -380.10464 -2.2101592e-08 3.9276434e-08 -4.529475e-08 -6.028646e-08 -380.10464 0 977581 -380.10464 -380.10464 -1.2369989e-09 2.6531082e-10 -3.1885843e-09 -7.8772319e-10 -380.10464 0 Loop time of 1.03336 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.102004855 -380.104637009 -380.104637009 Force two-norm initial, final = 0.68492 4.36485e-12 Force max component initial, final = 0.584817 2.78481e-12 Final line search alpha, max atom move = 1 2.78481e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83194 | 0.83194 | 0.83194 | 0.0 | 80.51 Neigh | 0.074507 | 0.074507 | 0.074507 | 0.0 | 7.21 Comm | 0.032591 | 0.032591 | 0.032591 | 0.0 | 3.15 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.10 Other | | 0.09309 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977581 -379.93441 -379.93441 40.321534 -451.54637 -121.92541 694.43638 -379.93441 0 977600 -379.93767 -379.93767 49.117789 75.255014 -8.0374549 80.135808 -379.93767 0 977700 -379.93817 -379.93817 20.483075 34.419591 43.047092 -16.017457 -379.93817 0 977800 -379.93821 -379.93821 14.500383 16.352424 8.9834887 18.165237 -379.93821 0 977900 -379.93821 -379.93821 1.4429944 2.5548469 1.6550059 0.11913051 -379.93821 0 978000 -379.93821 -379.93821 0.5263977 0.68817517 0.62546369 0.26555425 -379.93821 0 978100 -379.93821 -379.93821 -0.0085969533 0.015942083 -0.049644186 0.0079112435 -379.93821 0 978200 -379.93821 -379.93821 -0.00020821735 4.3656723e-06 -4.4931953e-05 -0.00058408578 -379.93821 0 978300 -379.93821 -379.93821 6.289762e-07 -5.67707e-05 3.2489007e-05 2.6168621e-05 -379.93821 0 978400 -379.93821 -379.93821 -2.0778128e-09 7.5689885e-09 2.4242659e-09 -1.6226693e-08 -379.93821 0 978423 -379.93821 -379.93821 -1.8075889e-09 5.5061461e-09 -4.9937775e-09 -5.9351355e-09 -379.93821 0 Loop time of 1.11866 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 = -379.934409719 -379.938209915 -379.938209915 Force two-norm initial, final = 0.755598 1.56564e-11 Force max component initial, final = 0.606489 5.18188e-12 Final line search alpha, max atom move = 1 5.18188e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84645 | 0.84645 | 0.84645 | 0.0 | 75.67 Neigh | 0.13865 | 0.13865 | 0.13865 | 0.0 | 12.39 Comm | 0.037629 | 0.037629 | 0.037629 | 0.0 | 3.36 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.09 Other | | 0.09477 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 978423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978423 -379.76693 -379.76693 71.329666 -414.70167 -60.600934 689.2916 -379.76693 0 978500 -379.77149 -379.77149 -24.912281 -26.136496 -34.900935 -13.699414 -379.77149 0 978600 -379.77162 -379.77162 -2.0681903 -2.4227721 -1.3286449 -2.4531538 -379.77162 0 978700 -379.77162 -379.77162 -0.0033117911 -0.14176061 -0.26498302 0.39680826 -379.77162 0 978800 -379.77162 -379.77162 -0.15004831 -0.29683602 0.35238898 -0.5056979 -379.77162 0 978900 -379.77162 -379.77162 0.0008839952 0.0029988314 0.0028586879 -0.0032055337 -379.77162 0 979000 -379.77162 -379.77162 0.00017543683 0.00032595089 0.00015184945 4.8510148e-05 -379.77162 0 979100 -379.77162 -379.77162 2.4623419e-05 5.0419932e-06 2.7268154e-05 4.156011e-05 -379.77162 0 979200 -379.77162 -379.77162 1.6786281e-07 3.171938e-07 8.6127338e-08 1.002673e-07 -379.77162 0 979258 -379.77162 -379.77162 1.7524794e-09 2.5910152e-09 -1.4698418e-09 4.1362648e-09 -379.77162 0 Loop time of 1.01325 on 1 procs for 835 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 = -379.766933134 -379.771619478 -379.771619478 Force two-norm initial, final = 0.735285 5.92591e-12 Force max component initial, final = 0.602122 3.61232e-12 Final line search alpha, max atom move = 1 3.61232e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84022 | 0.84022 | 0.84022 | 0.0 | 82.92 Neigh | 0.048341 | 0.048341 | 0.048341 | 0.0 | 4.77 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 3.03 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.09 Other | | 0.09288 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979258 -379.79735 -379.79735 -50.493097 -40.194051 28.516806 -139.80204 -379.79735 0 979300 -379.79747 -379.79747 -6.9248361 -4.1129307 -8.4841321 -8.1774455 -379.79747 0 979400 -379.79748 -379.79748 -0.70362486 0.17789498 -0.082001725 -2.2067678 -379.79748 0 979500 -379.79748 -379.79748 0.076775022 1.0188129 0.22670857 -1.0151964 -379.79748 0 979600 -379.79748 -379.79748 0.35533967 1.8784725 -0.32315679 -0.48929676 -379.79748 0 979700 -379.79748 -379.79748 0.12036669 0.023918184 0.16037908 0.17680282 -379.79748 0 979800 -379.79748 -379.79748 4.2896985e-06 -2.7589333e-05 5.0553124e-06 3.5403116e-05 -379.79748 0 979900 -379.79748 -379.79748 7.9478666e-06 -5.340024e-06 8.7605391e-06 2.0423085e-05 -379.79748 0 980000 -379.79748 -379.79748 1.7502566e-08 2.7939165e-08 4.3859407e-08 -1.9290876e-08 -379.79748 0 980050 -379.79748 -379.79748 -4.5281272e-09 -4.0585367e-09 -1.8527637e-09 -7.6730814e-09 -379.79748 0 Loop time of 0.953416 on 1 procs for 792 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 = -379.797350089 -379.79747907 -379.79747907 Force two-norm initial, final = 0.133537 8.53293e-12 Force max component initial, final = 0.122159 6.70483e-12 Final line search alpha, max atom move = 1 6.70483e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81695 | 0.81695 | 0.81695 | 0.0 | 85.69 Neigh | 0.015452 | 0.015452 | 0.015452 | 0.0 | 1.62 Comm | 0.02829 | 0.02829 | 0.02829 | 0.0 | 2.97 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.11 Other | | 0.09151 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980050 -379.63712 -379.63712 74.994203 -343.23463 -63.880019 632.09726 -379.63712 0 980100 -379.64128 -379.64128 -129.49538 -53.747561 -165.99269 -168.74588 -379.64128 0 980200 -379.64144 -379.64144 -1.5653695 -3.1530295 1.7040884 -3.2471674 -379.64144 0 980300 -379.64144 -379.64144 -1.1432656 -0.30655287 -1.1825604 -1.9406837 -379.64144 0 980400 -379.64144 -379.64144 -0.7358976 -1.4666848 -0.91685337 0.17584538 -379.64144 0 980500 -379.64144 -379.64144 0.4608973 0.42113081 0.70831471 0.25324636 -379.64144 0 980600 -379.64144 -379.64144 -0.0029368091 0.0030319659 0.0011865448 -0.013028938 -379.64144 0 980700 -379.64144 -379.64144 -0.00041331798 0.015351808 -0.019162792 0.0025710303 -379.64144 0 980800 -379.64144 -379.64144 4.4974757e-06 0.00081826912 -0.0006632404 -0.0001415363 -379.64144 0 980895 -379.64144 -379.64144 -1.2047017e-08 -2.4881906e-09 -2.1141953e-08 -1.2510908e-08 -379.64144 0 Loop time of 1.06306 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.6371204 -379.641437363 -379.641437363 Force two-norm initial, final = 0.662822 4.9299e-11 Force max component initial, final = 0.552287 1.84762e-11 Final line search alpha, max atom move = 1 1.84762e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87534 | 0.87534 | 0.87534 | 0.0 | 82.34 Neigh | 0.055393 | 0.055393 | 0.055393 | 0.0 | 5.21 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 3.07 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.10 Other | | 0.09841 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980895 -379.49509 -379.49509 124.95796 -231.09182 -15.926872 621.89258 -379.49509 0 980900 -379.49785 -379.49785 -232.38521 -63.553825 -149.7799 -483.82191 -379.49785 0 981000 -379.49957 -379.49957 -5.5768029 -23.573489 3.9915831 2.8514972 -379.49957 0 981100 -379.49958 -379.49958 -5.8604504 -7.4754699 -5.6864114 -4.4194701 -379.49958 0 981200 -379.49959 -379.49959 1.1338053 0.53984966 2.9951304 -0.13356404 -379.49959 0 981300 -379.49959 -379.49959 0.33967046 0.16412428 -2.1518009 3.006688 -379.49959 0 981400 -379.49959 -379.49959 0.30523454 0.7603475 0.17692859 -0.021572484 -379.49959 0 981500 -379.49959 -379.49959 -0.08457206 -0.1392378 -0.14756709 0.033088709 -379.49959 0 981600 -379.49959 -379.49959 0.00039017968 0.00037728087 0.00043911796 0.00035414022 -379.49959 0 981700 -379.49959 -379.49959 -2.1480549e-07 -3.3489819e-05 3.1051126e-05 1.7942766e-06 -379.49959 0 981800 -379.49959 -379.49959 -1.2780329e-08 7.643812e-09 1.3495647e-08 -5.9480447e-08 -379.49959 0 981900 -379.49959 -379.49959 -8.9684257e-10 3.5355897e-09 -2.8381172e-09 -3.3880002e-09 -379.49959 0 981922 -379.49959 -379.49959 -6.7861022e-09 -1.3370525e-08 -8.9213636e-10 -6.0956454e-09 -379.49959 0 Loop time of 1.30555 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.495086909 -379.499588737 -379.499588737 Force two-norm initial, final = 0.613197 1.31809e-11 Force max component initial, final = 0.543537 1.16931e-11 Final line search alpha, max atom move = 1 1.16931e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0653 | 1.0653 | 1.0653 | 0.0 | 81.59 Neigh | 0.079502 | 0.079502 | 0.079502 | 0.0 | 6.09 Comm | 0.040347 | 0.040347 | 0.040347 | 0.0 | 3.09 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.09 Other | | 0.119 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981922 -379.37481 -379.37481 162.29915 -148.0616 9.8793322 625.07973 -379.37481 0 982000 -379.37902 -379.37902 47.106359 42.518322 15.532916 83.267839 -379.37902 0 982100 -379.3792 -379.3792 22.654012 26.626923 24.656523 16.678591 -379.3792 0 982200 -379.37921 -379.37921 -6.414193 -7.285248 -8.9860761 -2.9712548 -379.37921 0 982300 -379.37921 -379.37921 -1.6664774 -6.5243103 0.68167523 0.84320303 -379.37921 0 982400 -379.37922 -379.37922 -0.011342953 -0.012714283 -0.018091742 -0.0032228334 -379.37922 0 982500 -379.37922 -379.37922 0.00021622804 0.00014816242 -0.00039507721 0.00089559893 -379.37922 0 982600 -379.37922 -379.37922 4.907793e-06 8.2721991e-06 1.2454419e-05 -6.0032394e-06 -379.37922 0 982700 -379.37922 -379.37922 9.0404671e-08 3.5909728e-08 1.0414811e-07 1.3115618e-07 -379.37922 0 982749 -379.37922 -379.37922 -1.8725881e-08 -1.4357544e-07 3.1147258e-08 5.6250537e-08 -379.37922 0 Loop time of 1.12627 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.37480753 -379.379215801 -379.379215801 Force two-norm initial, final = 0.590543 1.39215e-10 Force max component initial, final = 0.546542 1.25615e-10 Final line search alpha, max atom move = 1 1.25615e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84136 | 0.84136 | 0.84136 | 0.0 | 74.70 Neigh | 0.1529 | 0.1529 | 0.1529 | 0.0 | 13.58 Comm | 0.037991 | 0.037991 | 0.037991 | 0.0 | 3.37 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.09 Other | | 0.09287 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 266 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 : 982749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982749 -379.28138 -379.28138 160.65379 -146.06492 9.633384 618.39291 -379.28138 0 982800 -379.28495 -379.28495 1.8034419 -7.0284736 8.2002375 4.2385619 -379.28495 0 982900 -379.28516 -379.28516 -7.4347655 -6.0509777 -8.5918763 -7.6614424 -379.28516 0 983000 -379.28516 -379.28516 0.63041439 0.61968325 1.022105 0.2494549 -379.28516 0 983100 -379.28516 -379.28516 0.13732725 0.071759071 0.21478129 0.12544138 -379.28516 0 983200 -379.28516 -379.28516 0.053114603 -0.10282788 0.10947988 0.15269181 -379.28516 0 983300 -379.28516 -379.28516 0.00069935403 -0.0052153207 0.014657839 -0.0073444567 -379.28516 0 983400 -379.28516 -379.28516 0.0027742409 0.0030977124 0.0025803376 0.0026446726 -379.28516 0 983500 -379.28516 -379.28516 -0.00020736706 -0.00017224022 -0.00025555832 -0.00019430263 -379.28516 0 983600 -379.28516 -379.28516 -1.6864408e-08 -1.3384375e-08 1.1885552e-08 -4.9094401e-08 -379.28516 0 983646 -379.28516 -379.28516 -7.241295e-10 1.1958647e-08 -8.0837376e-09 -6.047298e-09 -379.28516 0 Loop time of 1.09426 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.281383434 -379.285164896 -379.285164896 Force two-norm initial, final = 0.576185 2.07076e-11 Force max component initial, final = 0.540957 1.04678e-11 Final line search alpha, max atom move = 1 1.04678e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91584 | 0.91584 | 0.91584 | 0.0 | 83.69 Neigh | 0.043221 | 0.043221 | 0.043221 | 0.0 | 3.95 Comm | 0.032743 | 0.032743 | 0.032743 | 0.0 | 2.99 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.09 Other | | 0.1012 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983646 -379.21465 -379.21465 60.913596 -323.8297 -21.854425 528.42492 -379.21465 0 983700 -379.21662 -379.21662 -25.184006 -37.334683 -24.606787 -13.610547 -379.21662 0 983800 -379.21684 -379.21684 -1.0174402 -1.2016245 -4.4214906 2.5707947 -379.21684 0 983900 -379.21684 -379.21684 0.85171984 0.647132 -1.5007435 3.4087711 -379.21684 0 984000 -379.21684 -379.21684 -0.30937794 -0.74114996 -0.4352676 0.24828375 -379.21684 0 984100 -379.21684 -379.21684 -0.058375189 -0.12333796 -0.018567097 -0.033220514 -379.21684 0 984200 -379.21684 -379.21684 6.4152224e-05 -6.3975797e-05 0.00027065906 -1.422659e-05 -379.21684 0 984300 -379.21684 -379.21684 5.797577e-07 1.0890705e-06 -2.1475153e-06 2.7977179e-06 -379.21684 0 984400 -379.21684 -379.21684 -2.4059321e-07 -5.0348323e-07 -2.5319878e-07 3.490239e-08 -379.21684 0 984489 -379.21684 -379.21684 2.7927674e-09 3.7526838e-09 1.1325944e-09 3.4930239e-09 -379.21684 0 Loop time of 1.02287 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.214646377 -379.216839218 -379.216839218 Force two-norm initial, final = 0.552237 5.31467e-12 Force max component initial, final = 0.462483 3.28622e-12 Final line search alpha, max atom move = 1 3.28622e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86116 | 0.86116 | 0.86116 | 0.0 | 84.19 Neigh | 0.036431 | 0.036431 | 0.036431 | 0.0 | 3.56 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.99 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.09 Other | | 0.0936 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984489 -379.1687 -379.1687 -56.266386 -476.43366 -66.120411 373.75491 -379.1687 0 984500 -379.16921 -379.16921 11.709031 120.18374 168.87652 -253.93317 -379.16921 0 984600 -379.16954 -379.16954 -3.5062237 18.766425 1.2947213 -30.579817 -379.16954 0 984700 -379.16954 -379.16954 1.7910218 2.8686983 -1.7005133 4.2048806 -379.16954 0 984800 -379.16954 -379.16954 0.38080315 0.42490495 0.93765655 -0.22015204 -379.16954 0 984900 -379.16954 -379.16954 -0.053550257 0.39181353 -0.12608754 -0.42637676 -379.16954 0 985000 -379.16954 -379.16954 -0.0014288794 -0.0015559614 -3.1916389e-05 -0.0026987605 -379.16954 0 985100 -379.16954 -379.16954 -0.00014782751 -0.00016034016 0.00011407236 -0.00039721472 -379.16954 0 985200 -379.16954 -379.16954 -5.1679655e-05 -4.8144189e-05 -4.6147299e-05 -6.0747476e-05 -379.16954 0 985300 -379.16954 -379.16954 -8.4161059e-09 -2.7689197e-09 -2.7448242e-09 -1.9734574e-08 -379.16954 0 985397 -379.16954 -379.16954 -2.2909312e-10 -4.4197959e-11 1.855821e-09 -2.4989023e-09 -379.16954 0 Loop time of 1.11652 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.168696488 -379.169542159 -379.169542159 Force two-norm initial, final = 0.535863 5.19548e-12 Force max component initial, final = 0.417116 2.18724e-12 Final line search alpha, max atom move = 1 2.18724e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92637 | 0.92637 | 0.92637 | 0.0 | 82.97 Neigh | 0.054768 | 0.054768 | 0.054768 | 0.0 | 4.91 Comm | 0.033612 | 0.033612 | 0.033612 | 0.0 | 3.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.09 Other | | 0.1006 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 985397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985397 -379.14203 -379.14203 -55.403544 -338.02943 -65.060498 236.87929 -379.14203 0 985400 -379.14208 -379.14208 0.95289929 23.534074 -10.841214 -9.8341616 -379.14208 0 985500 -379.14231 -379.14231 1.5294322 -2.1076723 9.3189352 -2.6229663 -379.14231 0 985600 -379.14232 -379.14232 1.647027 2.5169908 1.6114959 0.81259418 -379.14232 0 985700 -379.14232 -379.14232 0.99985617 -0.12926172 2.7412757 0.3875545 -379.14232 0 985800 -379.14232 -379.14232 -0.18355283 -0.094887435 -0.27526935 -0.1805017 -379.14232 0 985900 -379.14232 -379.14232 -0.013986551 -0.014819263 -0.019093995 -0.0080463946 -379.14232 0 986000 -379.14232 -379.14232 -1.6056842e-05 4.8911666e-05 -6.3751689e-05 -3.3330503e-05 -379.14232 0 986100 -379.14232 -379.14232 -1.704104e-05 -4.5780779e-06 -1.9088627e-05 -2.7456415e-05 -379.14232 0 986200 -379.14232 -379.14232 -2.0271852e-07 -2.1278481e-07 -1.1533477e-07 -2.8003598e-07 -379.14232 0 986300 -379.14232 -379.14232 -1.0675988e-10 -5.9776418e-09 3.1938251e-09 2.4635371e-09 -379.14232 0 986400 -379.14232 -379.14232 2.8956359e-11 4.3229993e-10 4.3701489e-10 -7.8244574e-10 -379.14232 0 986404 -379.14232 -379.14232 -1.0901251e-09 -9.3335153e-10 1.2920957e-10 -2.4662333e-09 -379.14232 0 Loop time of 1.2265 on 1 procs for 1007 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.142029393 -379.142324779 -379.142324779 Force two-norm initial, final = 0.366899 2.57569e-12 Force max component initial, final = 0.29598 2.15906e-12 Final line search alpha, max atom move = 1 2.15906e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 85.06 Neigh | 0.032592 | 0.032592 | 0.032592 | 0.0 | 2.66 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 2.91 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.09 Other | | 0.1135 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 986404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986404 -379.13655 -379.13655 0.56409898 -56.174287 -26.295314 84.161897 -379.13655 0 986500 -379.1366 -379.1366 -0.80315215 -0.60224385 -1.605975 -0.20123762 -379.1366 0 986600 -379.1366 -379.1366 -2.8946386 -2.47886 -1.8975226 -4.3075332 -379.1366 0 986700 -379.1366 -379.1366 -1.2260591 -1.5423723 -1.5659783 -0.5698266 -379.1366 0 986800 -379.13661 -379.13661 0.0012293479 0.55839372 1.272632 -1.8273377 -379.13661 0 986900 -379.13661 -379.13661 -0.063372772 0.2025231 0.13745233 -0.53009375 -379.13661 0 987000 -379.13661 -379.13661 0.46960717 0.54662347 0.44051581 0.42168222 -379.13661 0 987100 -379.13661 -379.13661 -0.020368056 -0.17544694 -0.079387337 0.1937301 -379.13661 0 987200 -379.13661 -379.13661 -0.0057521888 -0.012143188 0.0036360684 -0.0087494469 -379.13661 0 987300 -379.13661 -379.13661 -1.0358761e-06 -2.4113599e-06 -2.6026696e-06 1.9064013e-06 -379.13661 0 Loop time of 1.07845 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.136545025 -379.136605569 -379.136605569 Force two-norm initial, final = 0.0923996 7.74509e-09 Force max component initial, final = 0.0736962 2.27911e-09 Final line search alpha, max atom move = 1 2.27911e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93312 | 0.93312 | 0.93312 | 0.0 | 86.52 Neigh | 0.012259 | 0.012259 | 0.012259 | 0.0 | 1.14 Comm | 0.030607 | 0.030607 | 0.030607 | 0.0 | 2.84 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.1013 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 987300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987300 -379.15276 -379.15276 55.008271 243.03769 22.645882 -100.65876 -379.15276 0 987400 -379.15285 -379.15285 1.5514193 1.7265273 1.7283661 1.1993645 -379.15285 0 987500 -379.15286 -379.15286 -1.5959524 -2.7124723 -0.59178287 -1.483602 -379.15286 0 987600 -379.15286 -379.15286 -0.271261 0.35762751 0.33751708 -1.5089276 -379.15286 0 987700 -379.15286 -379.15286 0.095089128 0.68819662 -0.53717969 0.13425045 -379.15286 0 987800 -379.15286 -379.15286 0.019631175 0.050940928 0.034212787 -0.026260191 -379.15286 0 987900 -379.15286 -379.15286 -0.0005503334 -0.00095926681 -0.00021651812 -0.00047521526 -379.15286 0 988000 -379.15286 -379.15286 1.8648336e-06 2.5068614e-06 1.2120553e-06 1.875584e-06 -379.15286 0 988044 -379.15286 -379.15286 -5.0943056e-09 -1.2261031e-08 7.4965368e-09 -1.0518423e-08 -379.15286 0 Loop time of 0.877068 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.15275806 -379.15285781 -379.15285781 Force two-norm initial, final = 0.231738 1.98219e-10 Force max component initial, final = 0.212822 5.6868e-11 Final line search alpha, max atom move = 1 5.6868e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75388 | 0.75388 | 0.75388 | 0.0 | 85.95 Neigh | 0.016421 | 0.016421 | 0.016421 | 0.0 | 1.87 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 2.86 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.08073 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988044 -379.18968 -379.18968 62.807568 448.98113 53.611214 -314.16964 -379.18968 0 988100 -379.19016 -379.19016 -0.67306435 3.8056519 -37.582801 31.757956 -379.19016 0 988200 -379.19021 -379.19021 -7.0672723 -7.1204836 -13.14593 -0.93540349 -379.19021 0 988300 -379.19022 -379.19022 0.98211319 2.5647372 -2.8394036 3.221006 -379.19022 0 988400 -379.19022 -379.19022 -0.21045108 -0.49548139 0.13323885 -0.2691107 -379.19022 0 988500 -379.19022 -379.19022 -0.0051301364 0.00040358696 -0.015725398 -6.8598372e-05 -379.19022 0 988600 -379.19022 -379.19022 0.0016537865 0.0011446749 0.0021611543 0.0016555303 -379.19022 0 988700 -379.19022 -379.19022 -0.00019778029 -5.7344565e-05 0.00021716859 -0.0007531649 -379.19022 0 988800 -379.19022 -379.19022 -4.1996186e-07 -4.4272437e-06 1.9299959e-06 1.2373622e-06 -379.19022 0 988824 -379.19022 -379.19022 4.9718259e-09 3.0749903e-08 -1.6630778e-09 -1.4171347e-08 -379.19022 0 Loop time of 0.96329 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.189679567 -379.190219117 -379.190219117 Force two-norm initial, final = 0.483711 3.39595e-10 Force max component initial, final = 0.393163 8.27138e-11 Final line search alpha, max atom move = 1 8.27138e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80004 | 0.80004 | 0.80004 | 0.0 | 83.05 Neigh | 0.046028 | 0.046028 | 0.046028 | 0.0 | 4.78 Comm | 0.029206 | 0.029206 | 0.029206 | 0.0 | 3.03 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.09 Other | | 0.08691 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 81 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 : 988824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988824 -379.24703 -379.24703 -32.645813 426.05279 42.002828 -565.99306 -379.24703 0 988900 -379.24887 -379.24887 -1.6784196 0.85986553 9.9156956 -15.81082 -379.24887 0 989000 -379.2489 -379.2489 -5.0794458 -5.1516508 -8.3861239 -1.7005627 -379.2489 0 989100 -379.2489 -379.2489 -5.0136614 -8.4418038 3.8760859 -10.475266 -379.2489 0 989200 -379.2489 -379.2489 0.015139284 -0.00011800702 -0.11303537 0.15857123 -379.2489 0 989300 -379.2489 -379.2489 -0.00023696452 0.00038747959 0.00031671834 -0.0014150915 -379.2489 0 989400 -379.2489 -379.2489 -1.4330043e-07 4.0213387e-06 2.2108338e-06 -6.6620738e-06 -379.2489 0 989471 -379.2489 -379.2489 1.8821252e-06 -4.6083891e-07 2.8033032e-06 3.3039114e-06 -379.2489 0 Loop time of 0.827666 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.247032513 -379.248904869 -379.248904869 Force two-norm initial, final = 0.626576 3.82452e-09 Force max component initial, final = 0.495596 2.89366e-09 Final line search alpha, max atom move = 1 2.89366e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68374 | 0.68374 | 0.68374 | 0.0 | 82.61 Neigh | 0.043852 | 0.043852 | 0.043852 | 0.0 | 5.30 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 3.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.07416 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989471 -379.3301 -379.3301 -230.34444 151.82053 -0.19321169 -842.66065 -379.3301 0 989500 -379.33415 -379.33415 -56.611528 160.00705 -297.44386 -32.397773 -379.33415 0 989600 -379.33466 -379.33466 -4.1362429 12.138386 -19.072538 -5.4745767 -379.33466 0 989700 -379.33469 -379.33469 -5.3675576 -2.8734287 -3.8629898 -9.3662542 -379.33469 0 989800 -379.33469 -379.33469 0.70482784 -0.22427496 3.9368144 -1.598056 -379.33469 0 989900 -379.33469 -379.33469 -0.035690505 0.41249218 -0.73238211 0.21281841 -379.33469 0 990000 -379.33469 -379.33469 -0.0017352209 -0.0023506528 -0.0015806226 -0.0012743873 -379.33469 0 990100 -379.33469 -379.33469 -5.1580261e-05 3.4160578e-05 -3.9808937e-05 -0.00014909242 -379.33469 0 990162 -379.33469 -379.33469 4.8269639e-06 5.8136531e-06 7.5552277e-06 1.1120108e-06 -379.33469 0 Loop time of 0.898723 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.330101386 -379.334690595 -379.334690595 Force two-norm initial, final = 0.762847 1.55832e-08 Force max component initial, final = 0.737658 6.61015e-09 Final line search alpha, max atom move = 1 6.61015e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73477 | 0.73477 | 0.73477 | 0.0 | 81.76 Neigh | 0.055861 | 0.055861 | 0.055861 | 0.0 | 6.22 Comm | 0.02733 | 0.02733 | 0.02733 | 0.0 | 3.04 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.07977 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 990162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990162 -379.44703 -379.44703 -328.33223 13.436899 -18.196141 -980.23743 -379.44703 0 990200 -379.45267 -379.45267 -36.295065 -22.917728 -41.077063 -44.890405 -379.45267 0 990300 -379.4532 -379.4532 -3.6326503 13.963066 -11.671537 -13.18948 -379.4532 0 990400 -379.45321 -379.45321 -0.6974265 -8.5360459 3.3597387 3.0840277 -379.45321 0 990500 -379.45321 -379.45321 1.7738618 1.1447438 4.9216249 -0.74478331 -379.45321 0 990600 -379.45321 -379.45321 0.013727424 0.29758569 -0.089579885 -0.16682353 -379.45321 0 990614 -379.45321 -379.45321 -0.00091387654 0.014800202 0.0034630775 -0.021004909 -379.45321 0 Loop time of 0.637395 on 1 procs for 452 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.447025637 -379.453213507 -379.453213507 Force two-norm initial, final = 0.878537 3.76319e-05 Force max component initial, final = 0.857626 1.8379e-05 Final line search alpha, max atom move = 1 1.8379e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48733 | 0.48733 | 0.48733 | 0.0 | 76.46 Neigh | 0.075763 | 0.075763 | 0.075763 | 0.0 | 11.89 Comm | 0.020765 | 0.020765 | 0.020765 | 0.0 | 3.26 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.05283 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990614 -379.59519 -379.59519 -293.69894 78.381312 -3.5918582 -955.88628 -379.59519 0 990700 -379.60078 -379.60078 9.3430774 -31.781139 -24.733565 84.543936 -379.60078 0 990800 -379.60097 -379.60097 1.3417677 0.15744938 3.9628744 -0.095020819 -379.60097 0 990900 -379.60097 -379.60097 0.34585433 1.190806 0.33040322 -0.48364626 -379.60097 0 991000 -379.60097 -379.60097 0.18532708 -0.78472828 1.937742 -0.5970325 -379.60097 0 991100 -379.60097 -379.60097 -0.0031737305 -0.062528048 0.041750747 0.011256109 -379.60097 0 991200 -379.60097 -379.60097 -4.6746205e-05 0.00079431829 -0.0007833054 -0.0001512515 -379.60097 0 991273 -379.60097 -379.60097 1.2058431e-05 -3.6556144e-05 6.9679848e-05 3.0515885e-06 -379.60097 0 Loop time of 0.878397 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.595192409 -379.600974585 -379.600974585 Force two-norm initial, final = 0.86519 6.93084e-08 Force max component initial, final = 0.835831 6.09027e-08 Final line search alpha, max atom move = 1 6.09027e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6935 | 0.6935 | 0.6935 | 0.0 | 78.95 Neigh | 0.081726 | 0.081726 | 0.081726 | 0.0 | 9.30 Comm | 0.027697 | 0.027697 | 0.027697 | 0.0 | 3.15 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.07456 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991273 -379.76345 -379.76345 -199.56531 230.63429 32.206686 -861.53689 -379.76345 0 991300 -379.76758 -379.76758 57.531685 38.059766 44.31089 90.2244 -379.76758 0 991400 -379.76825 -379.76825 -2.5307379 7.2161205 -0.52821563 -14.280118 -379.76825 0 991500 -379.76825 -379.76825 -0.17895504 2.1533704 -1.0693438 -1.6208918 -379.76825 0 991600 -379.76825 -379.76825 -0.22080177 -0.46120835 -0.27445155 0.073254611 -379.76825 0 991695 -379.76825 -379.76825 -0.00017415938 0.0034369213 -0.004801614 0.00084221454 -379.76825 0 Loop time of 0.553322 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.763447374 -379.768249547 -379.768249547 Force two-norm initial, final = 0.809829 5.63647e-06 Force max component initial, final = 0.753001 4.19577e-06 Final line search alpha, max atom move = 1 4.19577e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44198 | 0.44198 | 0.44198 | 0.0 | 79.88 Neigh | 0.046313 | 0.046313 | 0.046313 | 0.0 | 8.37 Comm | 0.017135 | 0.017135 | 0.017135 | 0.0 | 3.10 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04731 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991695 -379.93937 -379.93937 -104.5047 383.29587 78.213876 -775.02385 -379.93937 0 991700 -379.94219 -379.94219 -267.85355 -65.201342 26.268004 -764.62731 -379.94219 0 991800 -379.94329 -379.94329 -2.2600791 -3.0528276 -7.0421585 3.3147489 -379.94329 0 991900 -379.9433 -379.9433 0.209889 0.27013947 0.66495469 -0.30542716 -379.9433 0 992000 -379.9433 -379.9433 -0.51847475 -0.48356043 -0.41944865 -0.65241517 -379.9433 0 992100 -379.9433 -379.9433 0.1815769 0.29494273 0.08551227 0.1642757 -379.9433 0 992122 -379.9433 -379.9433 0.053785527 0.063066166 0.050724556 0.047565858 -379.9433 0 Loop time of 0.535571 on 1 procs for 427 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 = -379.939371533 -379.943295503 -379.943295503 Force two-norm initial, final = 0.787183 8.24087e-05 Force max component initial, final = 0.677205 5.50815e-05 Final line search alpha, max atom move = 1 5.50815e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44152 | 0.44152 | 0.44152 | 0.0 | 82.44 Neigh | 0.029822 | 0.029822 | 0.029822 | 0.0 | 5.57 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 3.01 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.04756 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 53 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 : 992122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992122 -380.11158 -380.11158 -61.879864 457.26973 118.48321 -761.39252 -380.11158 0 992200 -380.1149 -380.1149 -52.652073 -59.644827 -34.779079 -63.532314 -380.1149 0 992300 -380.11497 -380.11497 -2.6833134 -1.2922431 -2.8623312 -3.8953658 -380.11497 0 992400 -380.11497 -380.11497 -0.42977161 -0.65402772 1.9015583 -2.5368454 -380.11497 0 992500 -380.11497 -380.11497 0.00014612423 0.0058873081 -0.0035814901 -0.0018674453 -380.11497 0 992600 -380.11497 -380.11497 -7.2455296e-05 -6.3093691e-05 -5.5215563e-05 -9.9056635e-05 -380.11497 0 992700 -380.11497 -380.11497 2.1256955e-07 1.4190468e-06 -1.1964932e-06 4.1515497e-07 -380.11497 0 992770 -380.11497 -380.11497 4.181252e-09 9.424369e-09 -6.1429838e-09 9.2623709e-09 -380.11497 0 Loop time of 0.855635 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.111583379 -380.11497317 -380.11497317 Force two-norm initial, final = 0.807099 1.96829e-11 Force max component initial, final = 0.665203 8.23011e-12 Final line search alpha, max atom move = 1 8.23011e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69431 | 0.69431 | 0.69431 | 0.0 | 81.15 Neigh | 0.058621 | 0.058621 | 0.058621 | 0.0 | 6.85 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 3.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.07542 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992770 -380.27173 -380.27173 -112.01699 367.67276 127.38999 -831.11371 -380.27173 0 992800 -380.27466 -380.27466 123.48715 141.72347 134.46854 94.269436 -380.27466 0 992900 -380.27483 -380.27483 -3.1123937 -9.2065433 5.7564514 -5.8870892 -380.27483 0 993000 -380.27483 -380.27483 0.26799353 -0.76965268 -0.98749312 2.5611264 -380.27483 0 993100 -380.27483 -380.27483 -0.24589092 -0.25665904 -0.15424191 -0.3267718 -380.27483 0 993200 -380.27483 -380.27483 -0.00010081426 0.00048371038 -0.00051195543 -0.00027419774 -380.27483 0 993300 -380.27483 -380.27483 -8.0522976e-06 -8.665264e-06 -8.6376372e-06 -6.8539915e-06 -380.27483 0 993400 -380.27483 -380.27483 -1.5161516e-08 -1.9609993e-08 -6.6222224e-09 -1.9252334e-08 -380.27483 0 993438 -380.27483 -380.27483 6.0872145e-09 4.2406799e-09 5.2339641e-09 8.7869994e-09 -380.27483 0 Loop time of 0.839666 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.271725045 -380.274829584 -380.274829584 Force two-norm initial, final = 0.821917 1.2213e-11 Force max component initial, final = 0.72606 7.67896e-12 Final line search alpha, max atom move = 1 7.67896e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70119 | 0.70119 | 0.70119 | 0.0 | 83.51 Neigh | 0.037616 | 0.037616 | 0.037616 | 0.0 | 4.48 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 2.98 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07492 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993438 -380.4141 -380.4141 -188.12289 149.41102 130.20451 -843.98421 -380.4141 0 993500 -380.41651 -380.41651 -45.472036 -39.01672 -94.239627 -3.1597628 -380.41651 0 993600 -380.41658 -380.41658 -0.92826116 -1.4723911 -0.21411731 -1.098275 -380.41658 0 993700 -380.41658 -380.41658 -0.71807018 0.36522255 0.054200162 -2.5736333 -380.41658 0 993800 -380.41659 -380.41659 -0.20254617 -0.34107859 0.54191486 -0.80847477 -380.41659 0 993900 -380.41659 -380.41659 0.052255343 0.094422318 0.044539271 0.017804439 -380.41659 0 994000 -380.41659 -380.41659 2.165744e-05 0.0004200189 -0.0001753338 -0.00017971278 -380.41659 0 994100 -380.41659 -380.41659 -2.8764483e-06 1.5624515e-06 -5.3977493e-06 -4.794047e-06 -380.41659 0 994200 -380.41659 -380.41659 1.032436e-07 1.3120484e-07 1.1011916e-07 6.8406783e-08 -380.41659 0 994240 -380.41659 -380.41659 -5.0421827e-09 6.0363291e-09 -6.8227064e-09 -1.4340171e-08 -380.41659 0 Loop time of 1.01516 on 1 procs for 802 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414100951 -380.416585178 -380.416585178 Force two-norm initial, final = 0.773177 2.02835e-11 Force max component initial, final = 0.737233 1.253e-11 Final line search alpha, max atom move = 1 1.253e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82895 | 0.82895 | 0.82895 | 0.0 | 81.66 Neigh | 0.066117 | 0.066117 | 0.066117 | 0.0 | 6.51 Comm | 0.030471 | 0.030471 | 0.030471 | 0.0 | 3.00 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.08851 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994240 -380.53259 -380.53259 -226.87965 -81.444534 156.49646 -755.69089 -380.53259 0 994300 -380.53424 -380.53424 -53.949295 -32.631376 -36.684675 -92.531834 -380.53424 0 994400 -380.53432 -380.53432 -3.3037913 -14.032734 -2.4869939 6.6083543 -380.53432 0 994500 -380.53433 -380.53433 0.14838731 0.70943128 0.1163208 -0.38059013 -380.53433 0 994600 -380.53433 -380.53433 -0.036673183 -0.091494369 0.20673736 -0.22526254 -380.53433 0 994694 -380.53433 -380.53433 0.0060129003 -0.012579313 -0.0070552075 0.037673222 -380.53433 0 Loop time of 0.655632 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532585431 -380.534326517 -380.534326517 Force two-norm initial, final = 0.689291 4.29096e-05 Force max component initial, final = 0.660019 3.29106e-05 Final line search alpha, max atom move = 1 3.29106e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50271 | 0.50271 | 0.50271 | 0.0 | 76.68 Neigh | 0.076354 | 0.076354 | 0.076354 | 0.0 | 11.65 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 3.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.08 Other | | 0.05466 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 124 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994694 -380.62331 -380.62331 -275.48173 -345.39066 158.98777 -640.04231 -380.62331 0 994700 -380.62402 -380.62402 273.436 202.97827 381.49542 235.83431 -380.62402 0 994800 -380.62449 -380.62449 -23.9149 -19.647017 -37.265182 -14.832501 -380.62449 0 994900 -380.62453 -380.62453 6.7764085 10.065148 9.8302424 0.43383462 -380.62453 0 995000 -380.62453 -380.62453 -3.2324987 -2.7359444 -2.5737417 -4.3878101 -380.62453 0 995100 -380.62453 -380.62453 0.62530255 0.13773463 0.27539101 1.462782 -380.62453 0 995200 -380.62453 -380.62453 0.0025900396 0.038554112 -0.043884661 0.013100668 -380.62453 0 995300 -380.62453 -380.62453 -0.0065962479 0.044795015 -0.049811531 -0.014772228 -380.62453 0 995339 -380.62453 -380.62453 0.0034442802 -0.0087821683 0.00067644001 0.018438569 -380.62453 0 Loop time of 0.91635 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.623307742 -380.624531036 -380.624531036 Force two-norm initial, final = 0.658063 2.12608e-05 Force max component initial, final = 0.558925 1.61031e-05 Final line search alpha, max atom move = 1 1.61031e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68432 | 0.68432 | 0.68432 | 0.0 | 74.68 Neigh | 0.12586 | 0.12586 | 0.12586 | 0.0 | 13.74 Comm | 0.030648 | 0.030648 | 0.030648 | 0.0 | 3.34 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07458 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 211 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 : 995339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995339 -380.6864 -380.6864 -292.12711 -560.31837 170.63544 -486.69842 -380.6864 0 995400 -380.68712 -380.68712 -1.6337989 19.956869 -5.8631197 -18.995146 -380.68712 0 995500 -380.68716 -380.68716 -8.4790618 -9.7539279 -8.7775913 -6.9056662 -380.68716 0 995600 -380.68717 -380.68717 0.6079591 0.21870079 0.3000075 1.305169 -380.68717 0 995700 -380.68717 -380.68717 2.7262455 1.8932649 3.0525952 3.2328763 -380.68717 0 995800 -380.68717 -380.68717 -0.00011423106 -0.0013229314 -0.00087226483 0.0018525031 -380.68717 0 995900 -380.68717 -380.68717 0.00013032712 0.00016501565 0.0001144289 0.00011153681 -380.68717 0 996000 -380.68717 -380.68717 2.3507161e-08 5.3009797e-08 -3.1729048e-08 4.9240732e-08 -380.68717 0 996100 -380.68717 -380.68717 2.0999114e-09 1.6725741e-09 -7.1482875e-09 1.1775448e-08 -380.68717 0 996113 -380.68717 -380.68717 5.405179e-10 -5.3704826e-09 9.3849745e-09 -2.3929381e-09 -380.68717 0 Loop time of 1.01276 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 = -380.686404779 -380.687168055 -380.687168055 Force two-norm initial, final = 0.669277 1.22339e-11 Force max component initial, final = 0.48921 8.19007e-12 Final line search alpha, max atom move = 1 8.19007e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8267 | 0.8267 | 0.8267 | 0.0 | 81.63 Neigh | 0.066064 | 0.066064 | 0.066064 | 0.0 | 6.52 Comm | 0.030605 | 0.030605 | 0.030605 | 0.0 | 3.02 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.08828 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 996113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996113 -380.72286 -380.72286 -232.0618 -636.15805 230.04729 -290.07464 -380.72286 0 996200 -380.72323 -380.72323 -11.245163 -11.553828 -13.71359 -8.4680708 -380.72323 0 996300 -380.72323 -380.72323 -0.057506248 -0.035405194 -0.093883589 -0.043229959 -380.72323 0 996400 -380.72323 -380.72323 -0.016594134 -0.025738797 -0.014730837 -0.0093127688 -380.72323 0 996500 -380.72323 -380.72323 0.00021252417 0.00021224862 0.00020885483 0.00021646905 -380.72323 0 996600 -380.72323 -380.72323 1.1964572e-09 1.6679243e-10 -6.5753975e-10 4.080119e-09 -380.72323 0 996613 -380.72323 -380.72323 -1.950909e-08 -1.5379592e-08 -2.667602e-08 -1.6471658e-08 -380.72323 0 Loop time of 0.647116 on 1 procs for 500 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 = -380.72285561 -380.723233366 -380.723233366 Force two-norm initial, final = 0.644119 3.07415e-11 Force max component initial, final = 0.55531 2.3275e-11 Final line search alpha, max atom move = 1 2.3275e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54099 | 0.54099 | 0.54099 | 0.0 | 83.60 Neigh | 0.027547 | 0.027547 | 0.027547 | 0.0 | 4.26 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.95 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05878 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996613 -380.73358 -380.73358 -109.72817 -554.2824 309.06158 -83.963686 -380.73358 0 996700 -380.73376 -380.73376 -2.6631104 0.36895629 -0.78083717 -7.5774503 -380.73376 0 996800 -380.73376 -380.73376 1.6362003 -0.22569934 2.380401 2.7538991 -380.73376 0 996900 -380.73376 -380.73376 0.17609711 0.13932256 0.46357459 -0.074605831 -380.73376 0 997000 -380.73376 -380.73376 0.10041787 0.1187154 0.0035686695 0.17896955 -380.73376 0 997100 -380.73376 -380.73376 0.0020261819 0.0051505437 0.013673058 -0.012745056 -380.73376 0 997200 -380.73376 -380.73376 0.0055295764 0.013785257 0.00074826939 0.0020552034 -380.73376 0 997300 -380.73376 -380.73376 0.00015602417 -2.914078e-05 0.00011455572 0.00038265758 -380.73376 0 997390 -380.73376 -380.73376 1.4515873e-07 1.2303088e-07 1.4983008e-07 1.6261522e-07 -380.73376 0 Loop time of 0.954877 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.733584791 -380.733758486 -380.733758486 Force two-norm initial, final = 0.559027 2.22724e-10 Force max component initial, final = 0.483761 1.41916e-10 Final line search alpha, max atom move = 1 1.41916e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82499 | 0.82499 | 0.82499 | 0.0 | 86.40 Neigh | 0.013037 | 0.013037 | 0.013037 | 0.0 | 1.37 Comm | 0.0269 | 0.0269 | 0.0269 | 0.0 | 2.82 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.09 Other | | 0.08889 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 997390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997390 -380.71941 -380.71941 46.2092 -353.99925 386.48399 106.14286 -380.71941 0 997400 -380.71952 -380.71952 0.61901432 -13.119463 -2.5138487 17.490354 -380.71952 0 997500 -380.71954 -380.71954 0.82181674 0.42196812 1.4314134 0.61206873 -380.71954 0 997600 -380.71954 -380.71954 0.73615113 1.186904 1.7020856 -0.68053611 -380.71954 0 997700 -380.71954 -380.71954 0.26573601 0.3290546 0.44546027 0.022693151 -380.71954 0 997800 -380.71954 -380.71954 0.0023787482 -0.0019454017 -0.0067970671 0.015878713 -380.71954 0 997900 -380.71954 -380.71954 0.001934876 0.0026669472 0.0013549563 0.0017827246 -380.71954 0 997954 -380.71954 -380.71954 1.8042991e-05 -2.6281144e-05 0.00010958926 -2.9179148e-05 -380.71954 0 Loop time of 0.70333 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.719406176 -380.719537398 -380.719537398 Force two-norm initial, final = 0.466946 1.1109e-07 Force max component initial, final = 0.337286 9.56149e-08 Final line search alpha, max atom move = 1 9.56149e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60269 | 0.60269 | 0.60269 | 0.0 | 85.69 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 2.03 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 2.89 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.06518 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 997954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997954 -380.68194 -380.68194 198.44575 -125.8667 443.92741 277.27653 -380.68194 0 998000 -380.68216 -380.68216 2.4947417 3.3916871 -5.2714202 9.3639583 -380.68216 0 998100 -380.68217 -380.68217 0.16576074 1.909982 -0.47622971 -0.9364701 -380.68217 0 998200 -380.68217 -380.68217 -0.0060186544 -0.0068754008 -0.0061352307 -0.0050453316 -380.68217 0 998300 -380.68217 -380.68217 -3.5204389e-05 1.0982347e-05 -3.4778794e-05 -8.1816721e-05 -380.68217 0 998400 -380.68217 -380.68217 2.8445222e-07 1.4671047e-07 2.4376435e-07 4.6288183e-07 -380.68217 0 998436 -380.68217 -380.68217 3.2047769e-08 9.2788562e-08 6.7532566e-08 -6.4177821e-08 -380.68217 0 Loop time of 0.606694 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681935933 -380.682172717 -380.682172717 Force two-norm initial, final = 0.471408 1.18436e-10 Force max component initial, final = 0.387429 8.1006e-11 Final line search alpha, max atom move = 1 8.1006e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50891 | 0.50891 | 0.50891 | 0.0 | 83.88 Neigh | 0.024233 | 0.024233 | 0.024233 | 0.0 | 3.99 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 2.96 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05492 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998436 -380.62581 -380.62581 321.87853 46.288887 466.53857 452.80813 -380.62581 0 998500 -380.6264 -380.6264 -2.7472451 -2.6508057 3.1161035 -8.7070331 -380.6264 0 998600 -380.62641 -380.62641 -2.0955452 -3.0855203 1.1131411 -4.3142563 -380.62641 0 998700 -380.62641 -380.62641 0.43967425 0.029375045 1.6441473 -0.35449958 -380.62641 0 998800 -380.62641 -380.62641 0.12477601 0.10853836 0.16894883 0.096840833 -380.62641 0 998900 -380.62641 -380.62641 0.00048554112 0.003918579 0.0014048172 -0.0038667727 -380.62641 0 999000 -380.62641 -380.62641 2.322913e-06 -1.239492e-06 1.4969365e-05 -6.761134e-06 -380.62641 0 999100 -380.62641 -380.62641 6.3951801e-09 3.4200388e-09 1.9656059e-09 1.3799896e-08 -380.62641 0 999200 -380.62641 -380.62641 6.0609306e-08 7.9115406e-08 2.2401477e-08 8.0311034e-08 -380.62641 0 999218 -380.62641 -380.62641 -1.4450305e-08 5.3637857e-08 -3.9571142e-08 -5.7417629e-08 -380.62641 0 Loop time of 0.995161 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62580853 -380.626408291 -380.626408291 Force two-norm initial, final = 0.573804 7.75721e-11 Force max component initial, final = 0.407216 5.01205e-11 Final line search alpha, max atom move = 1 5.01205e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84769 | 0.84769 | 0.84769 | 0.0 | 85.18 Neigh | 0.026194 | 0.026194 | 0.026194 | 0.0 | 2.63 Comm | 0.028473 | 0.028473 | 0.028473 | 0.0 | 2.86 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.09 Other | | 0.09168 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999218 -380.55983 -380.55983 354.90383 34.451381 433.06983 597.19029 -380.55983 0 999300 -380.56104 -380.56104 9.5674955 51.254771 4.3069855 -26.85927 -380.56104 0 999400 -380.56104 -380.56104 -0.36107519 0.007720465 -0.23096894 -0.85997711 -380.56104 0 999500 -380.56104 -380.56104 -0.014830093 -0.11293399 -0.0059321567 0.074375867 -380.56104 0 999600 -380.56104 -380.56104 0.047911476 0.059353414 0.036396922 0.047984093 -380.56104 0 999700 -380.56104 -380.56104 -0.00021694951 -0.00012058163 -0.00058593709 5.5670189e-05 -380.56104 0 999800 -380.56104 -380.56104 -7.9185843e-06 -4.754036e-06 -9.987147e-06 -9.0145699e-06 -380.56104 0 999900 -380.56104 -380.56104 2.4662267e-09 6.735444e-09 7.5069115e-10 -8.7454987e-11 -380.56104 0 999966 -380.56104 -380.56104 1.4838817e-09 1.3826721e-09 2.9851463e-09 8.3826632e-11 -380.56104 0 Loop time of 0.918719 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559832628 -380.5610414 -380.5610414 Force two-norm initial, final = 0.654294 3.15532e-12 Force max component initial, final = 0.521369 2.60644e-12 Final line search alpha, max atom move = 1 2.60644e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76792 | 0.76792 | 0.76792 | 0.0 | 83.59 Neigh | 0.040279 | 0.040279 | 0.040279 | 0.0 | 4.38 Comm | 0.027191 | 0.027191 | 0.027191 | 0.0 | 2.96 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08234 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999966 -380.49278 -380.49278 236.81095 -226.49235 346.21535 590.70985 -380.49278 0 1000000 -380.49402 -380.49402 -76.812727 -2.5347661 -118.62706 -109.27635 -380.49402 0 1000100 -380.49409 -380.49409 7.2834975 8.8296213 3.8769171 9.1439539 -380.49409 0 1000200 -380.49409 -380.49409 0.62867858 2.0250108 1.851658 -1.9906331 -380.49409 0 1000300 -380.4941 -380.4941 1.0966885 1.3447441 1.2279252 0.71739628 -380.4941 0 1000400 -380.4941 -380.4941 0.0010003488 0.0052701937 -0.010371017 0.0081018694 -380.4941 0 1000500 -380.4941 -380.4941 1.6077392e-06 2.5288201e-05 -2.2283217e-05 1.8182329e-06 -380.4941 0 1000565 -380.4941 -380.4941 -2.9610419e-07 -8.0703784e-08 -3.86507e-07 -4.2110178e-07 -380.4941 0 Loop time of 0.776502 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 = -380.492783691 -380.494095296 -380.494095296 Force two-norm initial, final = 0.639901 6.08543e-10 Force max component initial, final = 0.515839 3.67691e-10 Final line search alpha, max atom move = 1 3.67691e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64293 | 0.64293 | 0.64293 | 0.0 | 82.80 Neigh | 0.038841 | 0.038841 | 0.038841 | 0.0 | 5.00 Comm | 0.023242 | 0.023242 | 0.023242 | 0.0 | 2.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.09 Other | | 0.07064 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 66 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 : 1000565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000565 -380.4301 -380.4301 84.910953 -474.41195 248.20094 480.94386 -380.4301 0 1000600 -380.43097 -380.43097 22.103036 37.308876 79.434801 -50.43457 -380.43097 0 1000700 -380.43104 -380.43104 -0.50683802 -0.96789486 -0.51700692 -0.035612276 -380.43104 0 1000800 -380.43104 -380.43104 0.051854826 -0.03529487 0.27413863 -0.083279286 -380.43104 0 1000900 -380.43104 -380.43104 0.054201787 0.11364185 0.015966831 0.032996676 -380.43104 0 1001000 -380.43104 -380.43104 0.00047468991 0.00092007369 0.00066803789 -0.00016404184 -380.43104 0 1001100 -380.43104 -380.43104 1.2548926e-08 2.2238405e-07 -6.6868908e-08 -1.1786836e-07 -380.43104 0 1001165 -380.43104 -380.43104 9.7001232e-10 1.2908325e-10 7.0349123e-10 2.0774625e-09 -380.43104 0 Loop time of 0.744447 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.430096484 -380.431040149 -380.431040149 Force two-norm initial, final = 0.634916 4.15135e-12 Force max component initial, final = 0.42006 1.81412e-12 Final line search alpha, max atom move = 1 1.81412e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62902 | 0.62902 | 0.62902 | 0.0 | 84.50 Neigh | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.37 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.10 Other | | 0.06786 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001165 -380.37878 -380.37878 23.28183 -452.21222 160.39435 361.66336 -380.37878 0 1001200 -380.37928 -380.37928 -51.199143 -19.070014 -74.023767 -60.503649 -380.37928 0 1001300 -380.37932 -380.37932 -6.7084536 -15.863367 -5.2725535 1.0105594 -380.37932 0 1001400 -380.37933 -380.37933 -1.3780256 0.00047906053 -1.5545293 -2.5800266 -380.37933 0 1001500 -380.37933 -380.37933 -0.21141064 0.34531807 0.32557247 -1.3051225 -380.37933 0 1001600 -380.37933 -380.37933 0.1119089 0.13945042 -0.0041970724 0.20047334 -380.37933 0 1001700 -380.37933 -380.37933 0.00029185707 0.0015070428 -3.4346083e-05 -0.00059712552 -380.37933 0 1001800 -380.37933 -380.37933 5.022267e-05 4.519762e-05 7.9903822e-05 2.5566567e-05 -380.37933 0 1001900 -380.37933 -380.37933 5.747093e-07 5.9971965e-07 5.9366528e-07 5.3074299e-07 -380.37933 0 1002000 -380.37933 -380.37933 -1.4435707e-09 2.5874803e-09 -3.9450952e-09 -2.9730971e-09 -380.37933 0 1002055 -380.37933 -380.37933 3.0320773e-09 4.3835938e-09 1.199921e-08 -7.2865724e-09 -380.37933 0 Loop time of 1.11847 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.378777113 -380.379326611 -380.379326611 Force two-norm initial, final = 0.528693 1.2955e-11 Force max component initial, final = 0.394997 1.04804e-11 Final line search alpha, max atom move = 1 1.04804e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91757 | 0.91757 | 0.91757 | 0.0 | 82.04 Neigh | 0.066509 | 0.066509 | 0.066509 | 0.0 | 5.95 Comm | 0.034042 | 0.034042 | 0.034042 | 0.0 | 3.04 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.10 Other | | 0.09909 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 116 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 : 1002055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002055 -380.34751 -380.34751 6.6629273 -265.08759 69.840096 215.23627 -380.34751 0 1002100 -380.34769 -380.34769 18.717596 6.8467687 19.412578 29.893443 -380.34769 0 1002200 -380.3477 -380.3477 -0.85588234 -1.9985482 -0.91475186 0.34565306 -380.3477 0 1002300 -380.3477 -380.3477 -0.71800875 -0.63273058 -0.85013872 -0.67115694 -380.3477 0 1002400 -380.3477 -380.3477 -0.063785116 -0.086031144 -0.095652974 -0.0096712318 -380.3477 0 1002500 -380.3477 -380.3477 -0.0059920927 0.0029243127 -0.013122885 -0.0077777059 -380.3477 0 1002600 -380.3477 -380.3477 -1.2928925e-07 3.2298174e-06 -2.4340706e-06 -1.1836146e-06 -380.3477 0 1002700 -380.3477 -380.3477 -5.0321735e-08 -5.3253502e-08 -4.4441248e-08 -5.3270455e-08 -380.3477 0 1002740 -380.3477 -380.3477 -3.3138189e-08 -1.4009408e-08 -2.3184885e-08 -6.2220274e-08 -380.3477 0 Loop time of 0.84686 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.34751185 -380.347702799 -380.347702799 Force two-norm initial, final = 0.306476 6.21331e-11 Force max component initial, final = 0.231558 5.43442e-11 Final line search alpha, max atom move = 1 5.43442e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72229 | 0.72229 | 0.72229 | 0.0 | 85.29 Neigh | 0.020165 | 0.020165 | 0.020165 | 0.0 | 2.38 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 2.92 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.07871 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002740 -380.34159 -380.34159 -15.62723 -36.528338 -29.77283 19.419478 -380.34159 0 1002800 -380.34162 -380.34162 -1.8751253 -2.1606138 0.24531447 -3.7100765 -380.34162 0 1002900 -380.34162 -380.34162 1.0728997 0.92153635 -0.53157608 2.8287387 -380.34162 0 1003000 -380.34162 -380.34162 0.089408471 -0.027405309 -0.12978589 0.42541661 -380.34162 0 1003100 -380.34162 -380.34162 -0.06576425 -0.24035058 -0.18599132 0.22904916 -380.34162 0 1003200 -380.34162 -380.34162 -0.0064189414 -0.0042781684 -0.0049201993 -0.010058456 -380.34162 0 1003300 -380.34162 -380.34162 -3.8791623e-06 2.6049276e-05 1.4723602e-05 -5.2410365e-05 -380.34162 0 1003400 -380.34162 -380.34162 1.4926903e-08 1.5935687e-08 1.6363144e-08 1.2481879e-08 -380.34162 0 1003443 -380.34162 -380.34162 5.6579338e-11 4.1427462e-09 5.3172255e-09 -9.2902337e-09 -380.34162 0 Loop time of 0.849581 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.341588291 -380.341619255 -380.341619255 Force two-norm initial, final = 0.0470212 1.23293e-11 Force max component initial, final = 0.0319089 8.11513e-12 Final line search alpha, max atom move = 1 8.11513e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73074 | 0.73074 | 0.73074 | 0.0 | 86.01 Neigh | 0.013459 | 0.013459 | 0.013459 | 0.0 | 1.58 Comm | 0.024384 | 0.024384 | 0.024384 | 0.0 | 2.87 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.10 Other | | 0.07999 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003443 -380.36097 -380.36097 -52.556477 182.15169 -132.77542 -207.0457 -380.36097 0 1003500 -380.3612 -380.3612 12.468369 14.435925 4.5263047 18.442877 -380.3612 0 1003600 -380.36121 -380.36121 0.99263273 0.9990325 1.0019706 0.97689507 -380.36121 0 1003700 -380.36121 -380.36121 0.86451154 0.93571632 1.4560758 0.2017425 -380.36121 0 1003800 -380.36121 -380.36121 -0.0066588825 0.12299767 -0.092706542 -0.050267773 -380.36121 0 1003900 -380.36121 -380.36121 -0.00087549088 -0.012462424 0.0096881823 0.00014776863 -380.36121 0 1004000 -380.36121 -380.36121 1.1785775e-05 4.0128532e-06 7.5178094e-07 3.059269e-05 -380.36121 0 1004100 -380.36121 -380.36121 -5.6928535e-08 2.133111e-07 5.6297263e-07 -9.4706934e-07 -380.36121 0 1004200 -380.36121 -380.36121 1.1855659e-07 1.6722941e-07 7.5373403e-08 1.1306696e-07 -380.36121 0 1004300 -380.36121 -380.36121 2.1620076e-09 1.6163357e-09 -7.3543757e-09 1.2224063e-08 -380.36121 0 1004312 -380.36121 -380.36121 1.5438896e-08 2.3388117e-08 1.5204785e-08 7.7237866e-09 -380.36121 0 Loop time of 1.04207 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.360974582 -380.361207701 -380.361207701 Force two-norm initial, final = 0.27112 3.41088e-11 Force max component initial, final = 0.18086 2.04266e-11 Final line search alpha, max atom move = 1 2.04266e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89553 | 0.89553 | 0.89553 | 0.0 | 85.94 Neigh | 0.017949 | 0.017949 | 0.017949 | 0.0 | 1.72 Comm | 0.030068 | 0.030068 | 0.030068 | 0.0 | 2.89 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.10 Other | | 0.09727 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004312 -380.40103 -380.40103 -106.63261 332.93724 -232.5528 -420.28227 -380.40103 0 1004400 -380.40173 -380.40173 -15.809658 -27.094331 6.1484482 -26.483091 -380.40173 0 1004500 -380.40175 -380.40175 -0.79371252 -0.39901469 2.2297361 -4.2118589 -380.40175 0 1004600 -380.40175 -380.40175 0.092931579 -0.069796806 0.20614658 0.14244496 -380.40175 0 1004700 -380.40175 -380.40175 1.2096928e-05 2.3532096e-05 3.2688643e-05 -1.9929953e-05 -380.40175 0 1004800 -380.40175 -380.40175 6.4577449e-08 1.2823722e-07 6.3216459e-08 2.2786707e-09 -380.40175 0 1004900 -380.40175 -380.40175 -1.6790414e-09 2.7845972e-09 -9.2805915e-09 1.4588701e-09 -380.40175 0 1005000 -380.40175 -380.40175 4.6130559e-08 6.288917e-08 3.0780677e-08 4.472183e-08 -380.40175 0 1005018 -380.40175 -380.40175 6.7524886e-09 -1.8075993e-09 2.8813713e-08 -6.7486483e-09 -380.40175 0 Loop time of 0.908518 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.401029733 -380.401751466 -380.401751466 Force two-norm initial, final = 0.51643 2.60517e-11 Force max component initial, final = 0.367107 2.51681e-11 Final line search alpha, max atom move = 1 2.51681e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74873 | 0.74873 | 0.74873 | 0.0 | 82.41 Neigh | 0.049586 | 0.049586 | 0.049586 | 0.0 | 5.46 Comm | 0.027416 | 0.027416 | 0.027416 | 0.0 | 3.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.08179 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 89 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 : 1005018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005018 -380.45527 -380.45527 -221.29911 274.24667 -335.67219 -602.47182 -380.45527 0 1005100 -380.45657 -380.45657 17.217275 8.285963 33.11566 10.250202 -380.45657 0 1005200 -380.45659 -380.45659 1.2799277 -3.5129827 1.6325936 5.7201722 -380.45659 0 1005300 -380.45659 -380.45659 0.27606006 -0.90953758 0.96090512 0.77681264 -380.45659 0 1005400 -380.45659 -380.45659 -0.097101606 0.31043938 -0.051017646 -0.55072656 -380.45659 0 1005500 -380.45659 -380.45659 -0.00088141999 -0.0061441393 -0.0014669149 0.0049667942 -380.45659 0 1005600 -380.45659 -380.45659 8.2084822e-07 -5.4995342e-07 -4.1587807e-06 7.1712787e-06 -380.45659 0 1005700 -380.45659 -380.45659 -3.0718455e-08 -4.0222674e-08 -2.5337085e-08 -2.6595607e-08 -380.45659 0 1005800 -380.45659 -380.45659 -4.9144366e-09 -5.7479199e-09 -6.3627547e-09 -2.6326351e-09 -380.45659 0 1005836 -380.45659 -380.45659 -4.0853147e-09 -7.6093816e-09 1.594469e-09 -6.2410317e-09 -380.45659 0 Loop time of 1.01315 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.455274608 -380.456594157 -380.456594157 Force two-norm initial, final = 0.657472 1.32007e-11 Force max component initial, final = 0.526192 6.64326e-12 Final line search alpha, max atom move = 1 6.64326e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83415 | 0.83415 | 0.83415 | 0.0 | 82.33 Neigh | 0.056659 | 0.056659 | 0.056659 | 0.0 | 5.59 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.04 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.10 Other | | 0.09039 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005836 -380.51844 -380.51844 -363.02074 55.60273 -441.16302 -703.50194 -380.51844 0 1005900 -380.51997 -380.51997 -39.513052 -76.805675 -26.330802 -15.402678 -380.51997 0 1006000 -380.52005 -380.52005 -3.3384944 -5.0715371 -2.332667 -2.611279 -380.52005 0 1006100 -380.52005 -380.52005 -0.31886618 -0.29893633 -0.50201073 -0.15565148 -380.52005 0 1006200 -380.52005 -380.52005 -0.0069947372 0.069187282 -0.056260507 -0.033910987 -380.52005 0 1006300 -380.52005 -380.52005 -6.7163395e-06 -0.00094001755 -0.00035355269 0.0012734212 -380.52005 0 1006400 -380.52005 -380.52005 -1.2232133e-07 -7.4566146e-07 3.0013636e-07 7.8561097e-08 -380.52005 0 1006419 -380.52005 -380.52005 9.9809803e-08 1.4658786e-07 5.1815839e-08 1.0102571e-07 -380.52005 0 Loop time of 0.733522 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.518437167 -380.520047489 -380.520047489 Force two-norm initial, final = 0.738005 1.62591e-10 Force max component initial, final = 0.614321 1.27954e-10 Final line search alpha, max atom move = 1 1.27954e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58108 | 0.58108 | 0.58108 | 0.0 | 79.22 Neigh | 0.063584 | 0.063584 | 0.063584 | 0.0 | 8.67 Comm | 0.023238 | 0.023238 | 0.023238 | 0.0 | 3.17 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.09 Other | | 0.06481 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006419 -380.58276 -380.58276 -382.47132 -18.44631 -517.62265 -611.34502 -380.58276 0 1006500 -380.5838 -380.5838 -6.7671844 -6.2615008 -10.497514 -3.5425387 -380.5838 0 1006600 -380.58382 -380.58382 0.68984881 -0.49042148 1.6773491 0.88261881 -380.58382 0 1006700 -380.58382 -380.58382 0.067006396 0.0389335 0.25085532 -0.088769628 -380.58382 0 1006800 -380.58382 -380.58382 -0.015354745 -0.017435747 -0.012917002 -0.015711486 -380.58382 0 1006900 -380.58382 -380.58382 -0.00013260002 -0.00040839959 4.0776441e-05 -3.0176903e-05 -380.58382 0 1007000 -380.58382 -380.58382 7.9871736e-08 9.9651324e-08 6.5350799e-08 7.4613087e-08 -380.58382 0 1007098 -380.58382 -380.58382 -5.5215342e-09 -3.4426688e-09 -5.6824749e-09 -7.4394587e-09 -380.58382 0 Loop time of 0.818786 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.582760562 -380.583815943 -380.583815943 Force two-norm initial, final = 0.707457 9.33643e-12 Force max component initial, final = 0.533709 6.49433e-12 Final line search alpha, max atom move = 1 6.49433e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68451 | 0.68451 | 0.68451 | 0.0 | 83.60 Neigh | 0.033797 | 0.033797 | 0.033797 | 0.0 | 4.13 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 3.00 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.07502 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007098 -380.63502 -380.63502 -258.3719 146.64043 -532.04911 -389.70703 -380.63502 0 1007100 -380.63513 -380.63513 -26.151462 -50.136901 -31.787438 3.469954 -380.63513 0 1007200 -380.63543 -380.63543 2.5467936 12.289131 7.3666246 -12.015375 -380.63543 0 1007300 -380.63544 -380.63544 -0.15970509 0.74560075 1.6148173 -2.8395333 -380.63544 0 1007400 -380.63544 -380.63544 -0.094526943 -0.077761441 -0.082580612 -0.12323878 -380.63544 0 1007500 -380.63544 -380.63544 -5.3317431e-05 -0.0014476275 0.00063529461 0.00065238055 -380.63544 0 1007600 -380.63544 -380.63544 -2.9168762e-07 -2.757581e-07 -3.4840385e-07 -2.5090092e-07 -380.63544 0 1007700 -380.63544 -380.63544 -2.5653968e-09 -1.1398521e-09 -5.4594812e-09 -1.0968572e-09 -380.63544 0 1007749 -380.63544 -380.63544 3.0060877e-09 4.7760094e-09 -5.5112271e-10 4.7933764e-09 -380.63544 0 Loop time of 0.834681 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.635020443 -380.635436993 -380.635436993 Force two-norm initial, final = 0.592534 6.0925e-12 Force max component initial, final = 0.464368 4.1834e-12 Final line search alpha, max atom move = 1 4.1834e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66649 | 0.66649 | 0.66649 | 0.0 | 79.85 Neigh | 0.067292 | 0.067292 | 0.067292 | 0.0 | 8.06 Comm | 0.0264 | 0.0264 | 0.0264 | 0.0 | 3.16 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.07359 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1007749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007749 -380.66459 -380.66459 -100.67131 371.85239 -498.40478 -175.46154 -380.66459 0 1007800 -380.66478 -380.66478 3.0854108 3.8635009 1.0063941 4.3863373 -380.66478 0 1007900 -380.66479 -380.66479 1.7676754 2.9582384 0.34291196 2.0018759 -380.66479 0 1008000 -380.66479 -380.66479 -2.5239914 -1.1139872 -1.7160585 -4.7419285 -380.66479 0 1008100 -380.66479 -380.66479 -1.0400164 -1.0397762 -0.75637688 -1.3238962 -380.66479 0 1008200 -380.66479 -380.66479 -0.036232118 -0.048783322 -0.029959377 -0.029953656 -380.66479 0 1008300 -380.66479 -380.66479 -0.0044654177 -0.0025192741 -0.0068311311 -0.004045848 -380.66479 0 1008345 -380.66479 -380.66479 7.3237578e-05 0.00023161726 -0.00047230194 0.00046039742 -380.66479 0 Loop time of 0.716367 on 1 procs for 596 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 = -380.664585654 -380.664789025 -380.664789025 Force two-norm initial, final = 0.564379 6.43696e-07 Force max component initial, final = 0.434934 4.12272e-07 Final line search alpha, max atom move = 1 4.12272e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62044 | 0.62044 | 0.62044 | 0.0 | 86.61 Neigh | 0.0057325 | 0.0057325 | 0.0057325 | 0.0 | 0.80 Comm | 0.020526 | 0.020526 | 0.020526 | 0.0 | 2.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.06882 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008345 -380.66674 -380.66674 57.2209 571.27262 -433.80668 34.196767 -380.66674 0 1008400 -380.66694 -380.66694 0.18947414 1.2580719 -6.3276864 5.6380369 -380.66694 0 1008500 -380.66694 -380.66694 -3.5530359 -3.0103676 -6.1585664 -1.4901738 -380.66694 0 1008600 -380.66694 -380.66694 -2.3346215 -2.2237994 -2.2653159 -2.5147491 -380.66694 0 1008700 -380.66694 -380.66694 0.095215589 0.099535268 0.096783974 0.089327527 -380.66694 0 1008800 -380.66694 -380.66694 0.042518327 0.045656365 0.016745903 0.065152714 -380.66694 0 1008900 -380.66694 -380.66694 0.00022960604 0.0002466756 0.0002298387 0.00021230381 -380.66694 0 1009000 -380.66694 -380.66694 5.3380544e-06 5.0029386e-06 4.4061611e-06 6.6050636e-06 -380.66694 0 1009100 -380.66694 -380.66694 4.0782044e-07 5.0556825e-07 7.1637532e-07 1.5177456e-09 -380.66694 0 1009172 -380.66694 -380.66694 3.5685093e-09 9.689304e-09 7.5657346e-09 -6.5495107e-09 -380.66694 0 Loop time of 0.980961 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.666741019 -380.666938974 -380.666938974 Force two-norm initial, final = 0.626804 1.26305e-11 Force max component initial, final = 0.498492 8.4517e-12 Final line search alpha, max atom move = 1 8.4517e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85045 | 0.85045 | 0.85045 | 0.0 | 86.70 Neigh | 0.0057771 | 0.0057771 | 0.0057771 | 0.0 | 0.59 Comm | 0.028355 | 0.028355 | 0.028355 | 0.0 | 2.89 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.10 Other | | 0.09516 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009172 -380.6401 -380.6401 187.34703 680.14097 -355.70823 237.60834 -380.6401 0 1009200 -380.64041 -380.64041 2.9943582 5.1238987 8.8259466 -4.9667707 -380.64041 0 1009300 -380.64043 -380.64043 -0.8061538 -0.41823721 -2.5771263 0.57690212 -380.64043 0 1009400 -380.64043 -380.64043 0.092024168 0.1293307 0.04221965 0.10452215 -380.64043 0 1009500 -380.64043 -380.64043 0.0001035198 -0.00046486797 0.00032610644 0.00044932092 -380.64043 0 1009526 -380.64043 -380.64043 2.3945883e-06 -8.4370655e-05 6.2143919e-05 2.9410501e-05 -380.64043 0 Loop time of 0.441747 on 1 procs for 354 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 = -380.640101589 -380.640427519 -380.640427519 Force two-norm initial, final = 0.702045 1.17838e-06 Force max component initial, final = 0.593512 2.50739e-07 Final line search alpha, max atom move = 1 2.50739e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36672 | 0.36672 | 0.36672 | 0.0 | 83.02 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 4.45 Comm | 0.013477 | 0.013477 | 0.013477 | 0.0 | 3.05 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.10 Other | | 0.04138 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009526 -380.58494 -380.58494 257.32575 648.18379 -283.83247 407.62592 -380.58494 0 1009600 -380.5855 -380.5855 -1.6257588 -3.2379495 4.1789599 -5.8182868 -380.5855 0 1009700 -380.5855 -380.5855 -1.8327107 1.4336457 -7.6691705 0.73739263 -380.5855 0 1009800 -380.5855 -380.5855 -1.3383671 -1.4128735 -0.73966922 -1.8625585 -380.5855 0 1009900 -380.5855 -380.5855 0.13000817 0.11542148 0.15881961 0.11578341 -380.5855 0 1010000 -380.5855 -380.5855 0.045283112 0.045989486 0.051442379 0.038417471 -380.5855 0 1010100 -380.5855 -380.5855 0.00068258432 0.0009080089 0.0007673336 0.00037241047 -380.5855 0 1010200 -380.5855 -380.5855 1.1439172e-06 1.0715822e-06 1.0900735e-06 1.2700959e-06 -380.5855 0 1010300 -380.5855 -380.5855 -5.4396678e-08 -6.4427653e-08 -2.3320217e-08 -7.5442163e-08 -380.5855 0 1010377 -380.5855 -380.5855 3.0718282e-09 1.8543639e-09 4.6381584e-09 2.7229623e-09 -380.5855 0 Loop time of 1.01591 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.584936513 -380.585504249 -380.585504249 Force two-norm initial, final = 0.715387 5.9223e-12 Force max component initial, final = 0.565695 4.04996e-12 Final line search alpha, max atom move = 1 4.04996e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8695 | 0.8695 | 0.8695 | 0.0 | 85.59 Neigh | 0.018482 | 0.018482 | 0.018482 | 0.0 | 1.82 Comm | 0.030031 | 0.030031 | 0.030031 | 0.0 | 2.96 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.10 Other | | 0.09673 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1010377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010377 -380.50246 -380.50246 255.57739 480.45395 -240.41806 526.69627 -380.50246 0 1010400 -380.50325 -380.50325 32.862147 1.6453331 52.244838 44.69627 -380.50325 0 1010500 -380.50334 -380.50334 1.812895 -1.2417022 4.1023144 2.5780726 -380.50334 0 1010600 -380.50334 -380.50334 -0.3341938 -1.0955688 0.48454875 -0.39156132 -380.50334 0 1010700 -380.50334 -380.50334 -0.040713678 -0.20974747 -0.14064017 0.22824661 -380.50334 0 1010800 -380.50334 -380.50334 1.4139413e-05 0.00098445008 0.00018108714 -0.001123119 -380.50334 0 1010900 -380.50334 -380.50334 7.5401504e-08 1.4855419e-06 -1.0581244e-06 -2.0121307e-07 -380.50334 0 1011000 -380.50334 -380.50334 1.5303792e-08 1.7972231e-08 3.6002012e-08 -8.0628667e-09 -380.50334 0 1011021 -380.50334 -380.50334 -2.3877055e-10 -3.5219554e-09 1.444854e-09 1.3607897e-09 -380.50334 0 Loop time of 0.762157 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502458769 -380.50334175 -380.50334175 Force two-norm initial, final = 0.662416 6.04391e-12 Force max component initial, final = 0.459749 3.0741e-12 Final line search alpha, max atom move = 1 3.0741e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64705 | 0.64705 | 0.64705 | 0.0 | 84.90 Neigh | 0.018784 | 0.018784 | 0.018784 | 0.0 | 2.46 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 3.01 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.07247 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011021 -380.39424 -380.39424 187.225 211.16653 -233.88495 584.39341 -380.39424 0 1011100 -380.39538 -380.39538 0.57663859 -36.773899 40.839532 -2.3357175 -380.39538 0 1011200 -380.39539 -380.39539 -1.4188811 0.20212572 -0.48154703 -3.9772221 -380.39539 0 1011300 -380.39539 -380.39539 -0.042378939 0.0049935197 -0.036444724 -0.095685612 -380.39539 0 1011400 -380.39539 -380.39539 -0.00032322761 -0.0003258812 -0.00031995268 -0.00032384895 -380.39539 0 1011500 -380.39539 -380.39539 -6.7919186e-10 1.9365205e-08 -3.3788721e-09 -1.8023908e-08 -380.39539 0 1011600 -380.39539 -380.39539 -9.8465191e-10 7.7800861e-10 1.9448345e-09 -5.6767989e-09 -380.39539 0 1011635 -380.39539 -380.39539 -4.5610735e-09 -5.0297809e-09 -1.1687725e-08 3.0342857e-09 -380.39539 0 Loop time of 0.743936 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394235225 -380.395389518 -380.395389518 Force two-norm initial, final = 0.588812 1.18619e-11 Force max component initial, final = 0.510207 1.02077e-11 Final line search alpha, max atom move = 1 1.02077e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62273 | 0.62273 | 0.62273 | 0.0 | 83.71 Neigh | 0.026738 | 0.026738 | 0.026738 | 0.0 | 3.59 Comm | 0.022822 | 0.022822 | 0.022822 | 0.0 | 3.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.07074 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011635 -380.26296 -380.26296 121.54317 -49.695185 -205.89325 620.21793 -380.26296 0 1011700 -380.26447 -380.26447 20.670759 25.142423 21.337684 15.53217 -380.26447 0 1011800 -380.26451 -380.26451 6.6748946 5.8889305 8.1893483 5.9464051 -380.26451 0 1011900 -380.26451 -380.26451 -2.4040135 -4.5356561 -1.9751023 -0.70128215 -380.26451 0 1012000 -380.26451 -380.26451 0.45101606 -1.5908142 1.9638166 0.98004577 -380.26451 0 1012100 -380.26451 -380.26451 0.13750097 -0.097181117 0.027800299 0.48188372 -380.26451 0 1012200 -380.26451 -380.26451 -0.010284917 -0.035870157 0.016023731 -0.011008325 -380.26451 0 1012300 -380.26451 -380.26451 -0.004262905 -0.0054773098 -0.0031123505 -0.0041990547 -380.26451 0 1012400 -380.26451 -380.26451 -5.9004525e-06 -6.5929797e-06 -5.6252131e-06 -5.4831647e-06 -380.26451 0 1012500 -380.26451 -380.26451 -3.0202051e-09 7.4053284e-11 -3.4300107e-09 -5.7046579e-09 -380.26451 0 1012600 -380.26451 -380.26451 -1.5297938e-09 -2.5877903e-10 -9.3701407e-10 -3.3935882e-09 -380.26451 0 1012700 -380.26451 -380.26451 2.2595067e-09 2.5515411e-09 4.5326781e-09 -3.0569916e-10 -380.26451 0 1012761 -380.26451 -380.26451 2.3850359e-09 1.1135226e-09 1.3559745e-09 4.6856107e-09 -380.26451 0 Loop time of 1.40218 on 1 procs for 1126 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262960034 -380.264513747 -380.264513747 Force two-norm initial, final = 0.585349 4.64995e-12 Force max component initial, final = 0.541567 4.09054e-12 Final line search alpha, max atom move = 1 4.09054e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1713 | 1.1713 | 1.1713 | 0.0 | 83.53 Neigh | 0.054365 | 0.054365 | 0.054365 | 0.0 | 3.88 Comm | 0.042775 | 0.042775 | 0.042775 | 0.0 | 3.05 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.10 Other | | 0.1321 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 93 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 : 1012761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012761 -380.11397 -380.11397 67.533278 -272.84229 -174.06272 649.50485 -380.11397 0 1012800 -380.1161 -380.1161 -13.821647 -13.767413 -17.371705 -10.325823 -380.1161 0 1012900 -380.11623 -380.11623 -5.3105262 -6.4041972 -2.6431371 -6.8842443 -380.11623 0 1013000 -380.11623 -380.11623 -0.21233504 0.23393626 -1.0429582 0.17201682 -380.11623 0 1013100 -380.11623 -380.11623 0.25935885 0.18067701 0.20656618 0.39083335 -380.11623 0 1013200 -380.11623 -380.11623 -0.00020170703 0.0027019049 0.0023877579 -0.005694784 -380.11623 0 1013300 -380.11623 -380.11623 1.6027842e-07 6.5806657e-07 1.1481982e-05 -1.1659214e-05 -380.11623 0 1013400 -380.11623 -380.11623 1.6906674e-08 -1.939746e-07 2.0308863e-07 4.1605991e-08 -380.11623 0 1013500 -380.11623 -380.11623 -9.6384051e-08 -6.4963594e-08 -9.6570559e-08 -1.27618e-07 -380.11623 0 1013564 -380.11623 -380.11623 -1.402552e-09 6.0332681e-09 -2.490532e-09 -7.750392e-09 -380.11623 0 Loop time of 0.960361 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.11396783 -380.11622998 -380.11622998 Force two-norm initial, final = 0.651166 1.07895e-11 Force max component initial, final = 0.567214 6.76656e-12 Final line search alpha, max atom move = 1 6.76656e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79712 | 0.79712 | 0.79712 | 0.0 | 83.00 Neigh | 0.044947 | 0.044947 | 0.044947 | 0.0 | 4.68 Comm | 0.029157 | 0.029157 | 0.029157 | 0.0 | 3.04 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.08804 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013564 -379.95412 -379.95412 22.889165 -433.23478 -158.43262 660.3349 -379.95412 0 1013600 -379.95704 -379.95704 27.570915 97.897003 -37.008831 21.824574 -379.95704 0 1013700 -379.95725 -379.95725 -10.921775 -13.961089 -8.1823629 -10.621875 -379.95725 0 1013800 -379.95725 -379.95725 -4.6679487 -6.5240579 -3.2421814 -4.2376069 -379.95725 0 1013900 -379.95725 -379.95725 -1.025159 -0.89110714 -1.2411963 -0.94317338 -379.95725 0 1014000 -379.95725 -379.95725 -0.0071710508 -0.010535837 -0.010671641 -0.00030567425 -379.95725 0 1014100 -379.95725 -379.95725 -7.9458506e-07 -3.2495452e-06 -1.5760503e-06 2.4418403e-06 -379.95725 0 1014200 -379.95725 -379.95725 -2.9248968e-08 1.9072661e-08 -8.4817916e-08 -2.200165e-08 -379.95725 0 1014212 -379.95725 -379.95725 -1.547308e-07 -1.5999918e-07 -2.4377708e-07 -6.0416144e-08 -379.95725 0 Loop time of 0.838428 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.954115244 -379.957249131 -379.957249131 Force two-norm initial, final = 0.725247 2.63236e-10 Force max component initial, final = 0.576749 2.12945e-10 Final line search alpha, max atom move = 1 2.12945e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67565 | 0.67565 | 0.67565 | 0.0 | 80.58 Neigh | 0.059741 | 0.059741 | 0.059741 | 0.0 | 7.13 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 3.12 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Other | | 0.07592 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014212 -379.79157 -379.79157 31.910048 -434.27429 -119.55151 649.55594 -379.79157 0 1014300 -379.79519 -379.79519 31.997266 50.389112 7.1364337 38.466252 -379.79519 0 1014400 -379.79536 -379.79536 -10.733103 -7.0693636 -11.222985 -13.906959 -379.79536 0 1014500 -379.79541 -379.79541 20.310527 4.3634466 58.389174 -1.8210383 -379.79541 0 1014600 -379.79543 -379.79543 1.4812022 0.39033732 2.9798443 1.073425 -379.79543 0 1014700 -379.79543 -379.79543 -0.010416455 -0.016514708 0.0024545011 -0.017189157 -379.79543 0 1014800 -379.79543 -379.79543 -0.0012089994 -0.0017461533 0.00025170924 -0.0021325542 -379.79543 0 1014900 -379.79543 -379.79543 -0.00015497647 -0.00012038737 -0.00010076571 -0.00024377634 -379.79543 0 1015000 -379.79543 -379.79543 -3.1051968e-07 -1.7136292e-07 -2.3068911e-07 -5.2950701e-07 -379.79543 0 1015028 -379.79543 -379.79543 -7.0252872e-09 3.4423122e-08 -5.6523963e-09 -4.9846588e-08 -379.79543 0 Loop time of 1.08 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.791572234 -379.795429435 -379.795429435 Force two-norm initial, final = 0.717496 9.33112e-11 Force max component initial, final = 0.567421 4.35319e-11 Final line search alpha, max atom move = 1 4.35319e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82694 | 0.82694 | 0.82694 | 0.0 | 76.57 Neigh | 0.12274 | 0.12274 | 0.12274 | 0.0 | 11.36 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 3.32 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.09 Other | | 0.09335 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015028 -379.82807 -379.82807 -46.999891 -40.786426 60.86328 -161.07653 -379.82807 0 1015100 -379.82823 -379.82823 -9.3178873 -3.4588574 -16.270698 -8.2241069 -379.82823 0 1015200 -379.82823 -379.82823 1.0467457 4.3412856 -0.41082191 -0.79022655 -379.82823 0 1015300 -379.82823 -379.82823 2.1001048 0.92520269 2.7044199 2.670692 -379.82823 0 1015400 -379.82823 -379.82823 0.26794653 0.27658404 0.22967639 0.29757915 -379.82823 0 1015500 -379.82823 -379.82823 0.012246785 0.016342882 0.01374443 0.0066530435 -379.82823 0 1015600 -379.82823 -379.82823 -0.00014568698 -0.0016828248 0.00063656032 0.00060920358 -379.82823 0 1015700 -379.82823 -379.82823 -3.9733227e-05 -5.3932391e-05 -5.621438e-05 -9.0529101e-06 -379.82823 0 1015800 -379.82823 -379.82823 -1.3505769e-07 -1.7430448e-07 -1.5273456e-07 -7.8134038e-08 -379.82823 0 1015815 -379.82823 -379.82823 -4.111261e-08 -1.258325e-07 1.1645677e-07 -1.139621e-07 -379.82823 0 Loop time of 0.963592 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.828068377 -379.828234811 -379.828234811 Force two-norm initial, final = 0.159313 1.81156e-10 Force max component initial, final = 0.140739 1.09939e-10 Final line search alpha, max atom move = 1 1.09939e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8242 | 0.8242 | 0.8242 | 0.0 | 85.53 Neigh | 0.017287 | 0.017287 | 0.017287 | 0.0 | 1.79 Comm | 0.028513 | 0.028513 | 0.028513 | 0.0 | 2.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.09248 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015815 -379.67183 -379.67183 52.432587 -373.20235 -75.615046 606.11516 -379.67183 0 1015900 -379.67549 -379.67549 -9.0832495 -28.368068 -6.3194619 7.4377813 -379.67549 0 1016000 -379.67551 -379.67551 -1.6976458 -0.72619296 -6.0221321 1.6553876 -379.67551 0 1016100 -379.67551 -379.67551 -0.034726276 -0.010212171 -0.10226357 0.0082969165 -379.67551 0 1016200 -379.67551 -379.67551 -1.8550435e-06 -2.3754858e-05 -7.5802523e-06 2.576998e-05 -379.67551 0 1016300 -379.67551 -379.67551 8.035398e-09 3.7561207e-08 -3.466602e-08 2.1211007e-08 -379.67551 0 1016314 -379.67551 -379.67551 1.0300374e-10 -4.9909582e-09 1.7733976e-08 -1.2434007e-08 -379.67551 0 Loop time of 0.634282 on 1 procs for 499 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 = -379.67183421 -379.675512155 -379.675512155 Force two-norm initial, final = 0.654309 2.74091e-11 Force max component initial, final = 0.529552 1.54961e-11 Final line search alpha, max atom move = 1 1.54961e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49383 | 0.49383 | 0.49383 | 0.0 | 77.86 Neigh | 0.064138 | 0.064138 | 0.064138 | 0.0 | 10.11 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 3.32 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.05455 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1016314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016314 -379.53022 -379.53022 113.96901 -257.9153 -7.4547029 607.27704 -379.53022 0 1016400 -379.53418 -379.53418 -0.62186799 -27.071561 84.405621 -59.199664 -379.53418 0 1016500 -379.53424 -379.53424 4.908005 4.9622743 7.4221026 2.3396383 -379.53424 0 1016600 -379.53425 -379.53425 -0.10331178 -0.65342356 -1.6402789 1.9837671 -379.53425 0 1016700 -379.53425 -379.53425 0.10367267 -0.55694859 0.95091572 -0.082949132 -379.53425 0 1016792 -379.53425 -379.53425 -0.024333326 0.011789365 -0.031032545 -0.053756799 -379.53425 0 Loop time of 0.62856 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530223306 -379.534246683 -379.534246683 Force two-norm initial, final = 0.608346 7.45333e-05 Force max component initial, final = 0.530693 4.69725e-05 Final line search alpha, max atom move = 1 4.69725e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48713 | 0.48713 | 0.48713 | 0.0 | 77.50 Neigh | 0.066188 | 0.066188 | 0.066188 | 0.0 | 10.53 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 3.23 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.05431 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 115 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 : 1016792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016792 -379.40845 -379.40845 166.93578 -160.56015 43.064457 618.30304 -379.40845 0 1016800 -379.41093 -379.41093 208.82313 183.95531 145.3831 297.13098 -379.41093 0 1016900 -379.41254 -379.41254 10.583006 6.2214981 15.596576 9.9309435 -379.41254 0 1017000 -379.41256 -379.41256 0.92502026 -0.052527757 -6.8482784 9.6758669 -379.41256 0 1017100 -379.41256 -379.41256 0.0035065518 0.0027312882 0.0034730789 0.0043152882 -379.41256 0 1017143 -379.41256 -379.41256 -0.00051937349 -0.00054244182 -4.195376e-05 -0.00097372489 -379.41256 0 Loop time of 0.438908 on 1 procs for 351 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 = -379.408448259 -379.412564698 -379.412564698 Force two-norm initial, final = 0.58881 1.09362e-06 Force max component initial, final = 0.540514 8.51183e-07 Final line search alpha, max atom move = 1 8.51183e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34837 | 0.34837 | 0.34837 | 0.0 | 79.37 Neigh | 0.038203 | 0.038203 | 0.038203 | 0.0 | 8.70 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.09 Other | | 0.03789 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 67 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 : 1017143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017143 -379.31266 -379.31266 187.49927 -130.93347 72.520014 620.91128 -379.31266 0 1017200 -379.31607 -379.31607 -163.93515 -243.8034 -195.28172 -52.720342 -379.31607 0 1017300 -379.3164 -379.3164 0.15806376 -5.1963391 23.222731 -17.5522 -379.3164 0 1017400 -379.31641 -379.31641 0.31794227 -0.50472245 -0.88117053 2.3397198 -379.31641 0 1017500 -379.31641 -379.31641 0.097303483 -0.10045243 0.19372818 0.1986347 -379.31641 0 1017600 -379.31641 -379.31641 0.00011475079 -0.0014567929 0.0015047773 0.00029626797 -379.31641 0 1017700 -379.31641 -379.31641 6.0384487e-05 6.1937444e-05 6.1229471e-05 5.7986546e-05 -379.31641 0 1017800 -379.31641 -379.31641 3.2798203e-08 1.73545e-07 -3.751105e-08 -3.7639343e-08 -379.31641 0 1017849 -379.31641 -379.31641 -2.8959089e-08 -3.1633749e-08 -2.6263311e-08 -2.8980207e-08 -379.31641 0 Loop time of 0.92043 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.312657152 -379.316410015 -379.316410015 Force two-norm initial, final = 0.580415 5.76726e-11 Force max component initial, final = 0.543033 2.76833e-11 Final line search alpha, max atom move = 1 2.76833e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72254 | 0.72254 | 0.72254 | 0.0 | 78.50 Neigh | 0.087401 | 0.087401 | 0.087401 | 0.0 | 9.50 Comm | 0.029797 | 0.029797 | 0.029797 | 0.0 | 3.24 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.09 Other | | 0.07969 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1017849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017849 -379.24402 -379.24402 117.4399 -273.30426 75.296398 550.32756 -379.24402 0 1017900 -379.24626 -379.24626 18.458843 -24.306197 -1.507072 81.189798 -379.24626 0 1018000 -379.24648 -379.24648 -6.1333531 -7.4718945 -2.2016979 -8.7264668 -379.24648 0 1018100 -379.24648 -379.24648 -0.59194342 -2.0141462 -0.63708983 0.87540578 -379.24648 0 1018200 -379.24648 -379.24648 -0.25995593 -0.73955542 0.44553003 -0.4858424 -379.24648 0 1018300 -379.24648 -379.24648 0.033894975 0.0027022197 0.027086869 0.071895835 -379.24648 0 1018400 -379.24648 -379.24648 -0.0079972823 0.0023005959 0.00023493853 -0.026527381 -379.24648 0 1018500 -379.24648 -379.24648 0.006985206 0.0039425369 0.0092151047 0.0077979766 -379.24648 0 1018600 -379.24648 -379.24648 -9.1796278e-06 -3.7557787e-05 2.1599997e-05 -1.1581093e-05 -379.24648 0 1018700 -379.24648 -379.24648 7.5191837e-08 9.0801444e-08 7.267534e-08 6.2098727e-08 -379.24648 0 1018734 -379.24648 -379.24648 3.4562288e-09 -8.2856431e-09 1.3772531e-08 4.8817981e-09 -379.24648 0 Loop time of 1.1593 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.244017417 -379.246481781 -379.246481781 Force two-norm initial, final = 0.553378 1.54193e-11 Force max component initial, final = 0.481538 1.20543e-11 Final line search alpha, max atom move = 1 1.20543e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92382 | 0.92382 | 0.92382 | 0.0 | 79.69 Neigh | 0.095293 | 0.095293 | 0.095293 | 0.0 | 8.22 Comm | 0.037104 | 0.037104 | 0.037104 | 0.0 | 3.20 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.09 Other | | 0.1019 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018734 -379.19754 -379.19754 11.942237 -418.97844 43.661393 411.14376 -379.19754 0 1018800 -379.1986 -379.1986 -5.6324151 14.860974 -12.640683 -19.117536 -379.1986 0 1018900 -379.19865 -379.19865 -0.58845208 -0.49856525 0.51522333 -1.7820143 -379.19865 0 1019000 -379.19865 -379.19865 -0.030738579 -0.026554986 -0.0064761607 -0.059184589 -379.19865 0 1019052 -379.19865 -379.19865 -0.028999413 -0.022280075 -0.034804447 -0.029913717 -379.19865 0 Loop time of 0.431899 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.197543523 -379.198652466 -379.198652466 Force two-norm initial, final = 0.519281 5.07469e-05 Force max component initial, final = 0.366747 3.04689e-05 Final line search alpha, max atom move = 1 3.04689e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34494 | 0.34494 | 0.34494 | 0.0 | 79.87 Neigh | 0.034964 | 0.034964 | 0.034964 | 0.0 | 8.10 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 3.12 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.08 Other | | 0.03808 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 59 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 : 1019052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019052 -379.17102 -379.17102 -8.8773529 -298.46263 0.73667479 271.0939 -379.17102 0 1019100 -379.17134 -379.17134 -10.795891 -12.440125 -24.415068 4.4675208 -379.17134 0 1019200 -379.17143 -379.17143 2.8407907 2.1911951 5.757049 0.57412789 -379.17143 0 1019300 -379.17143 -379.17143 -0.49106086 -2.7076434 -0.88673714 2.1211979 -379.17143 0 1019400 -379.17143 -379.17143 -0.71235649 1.1026506 -1.2630696 -1.9766505 -379.17143 0 1019500 -379.17143 -379.17143 -0.72985632 -1.6189461 -0.64244192 0.071819067 -379.17143 0 1019600 -379.17143 -379.17143 -0.028959428 0.015120443 -0.071555334 -0.030443395 -379.17143 0 1019700 -379.17143 -379.17143 -0.0031850154 -0.0048962828 0.0082007681 -0.012859532 -379.17143 0 1019800 -379.17143 -379.17143 9.2562307e-06 -0.00051758512 0.00017890261 0.0003664512 -379.17143 0 1019900 -379.17143 -379.17143 -9.0008023e-10 1.9310277e-08 -1.5206813e-08 -6.8037039e-09 -379.17143 0 1020000 -379.17143 -379.17143 9.1835196e-10 1.8855721e-09 1.4076653e-09 -5.3818157e-10 -379.17143 0 1020038 -379.17143 -379.17143 -3.1131213e-10 2.6182661e-09 1.1302194e-09 -4.6824219e-09 -379.17143 0 Loop time of 1.24547 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.17102417 -379.171431406 -379.171431406 Force two-norm initial, final = 0.354708 5.497e-12 Force max component initial, final = 0.261308 4.09891e-12 Final line search alpha, max atom move = 1 4.09891e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 83.63 Neigh | 0.051039 | 0.051039 | 0.051039 | 0.0 | 4.10 Comm | 0.037185 | 0.037185 | 0.037185 | 0.0 | 2.99 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.10 Other | | 0.1142 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020038 -379.16559 -379.16559 20.115129 -44.32968 -9.1897119 113.86478 -379.16559 0 1020100 -379.16566 -379.16566 -6.6912658 -11.559482 -6.6284474 -1.8858677 -379.16566 0 1020200 -379.16567 -379.16567 1.4918453 -4.5342611 2.1714728 6.838324 -379.16567 0 1020300 -379.16567 -379.16567 3.9461712 4.1322114 -0.59407475 8.300377 -379.16567 0 1020400 -379.16567 -379.16567 0.21060082 0.42647461 0.26088534 -0.055557484 -379.16567 0 1020500 -379.16567 -379.16567 8.9474098e-05 -0.00075542085 0.0028175883 -0.0017937452 -379.16567 0 1020600 -379.16567 -379.16567 7.3216706e-05 8.6350334e-05 0.00016054041 -2.724063e-05 -379.16567 0 1020700 -379.16567 -379.16567 6.8663186e-06 3.5686376e-06 1.1917619e-05 5.112699e-06 -379.16567 0 1020762 -379.16567 -379.16567 2.2020306e-09 -5.8040723e-09 1.1134855e-08 1.2753088e-09 -379.16567 0 Loop time of 0.866622 on 1 procs for 724 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165588493 -379.165673804 -379.165673804 Force two-norm initial, final = 0.108374 6.26505e-11 Force max component initial, final = 0.0997003 1.42986e-11 Final line search alpha, max atom move = 1 1.42986e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74556 | 0.74556 | 0.74556 | 0.0 | 86.03 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 1.51 Comm | 0.025144 | 0.025144 | 0.025144 | 0.0 | 2.90 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.08188 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1020762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020762 -379.18156 -379.18156 46.639758 221.60451 -4.1634064 -77.521835 -379.18156 0 1020800 -379.18164 -379.18164 1.696082 0.55864493 2.6151112 1.91449 -379.18164 0 1020900 -379.18165 -379.18165 -0.29173652 -0.46920499 0.11538561 -0.52139016 -379.18165 0 1021000 -379.18165 -379.18165 0.28606506 0.43316569 0.50598563 -0.080956123 -379.18165 0 1021100 -379.18165 -379.18165 -0.0068901128 -0.0060267887 -0.017512487 0.0028689374 -379.18165 0 1021200 -379.18165 -379.18165 -4.1422308e-07 -0.00012342498 0.0001367746 -1.4592294e-05 -379.18165 0 1021300 -379.18165 -379.18165 -1.0502864e-07 7.6156989e-08 -2.2167502e-07 -1.6956789e-07 -379.18165 0 1021394 -379.18165 -379.18165 2.8446745e-09 1.1697697e-08 -8.7897702e-10 -2.2846966e-09 -379.18165 0 Loop time of 0.797287 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.181555873 -379.181648198 -379.181648198 Force two-norm initial, final = 0.206273 1.07629e-11 Force max component initial, final = 0.194048 1.02418e-11 Final line search alpha, max atom move = 1 1.02418e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68227 | 0.68227 | 0.68227 | 0.0 | 85.57 Neigh | 0.015979 | 0.015979 | 0.015979 | 0.0 | 2.00 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 2.88 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.0752 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021394 -379.21808 -379.21808 25.184314 397.54305 -17.559318 -304.4308 -379.21808 0 1021400 -379.2184 -379.2184 18.176458 42.040941 16.246488 -3.7580549 -379.2184 0 1021500 -379.21865 -379.21865 -3.1556878 1.8013976 -5.5147888 -5.7536723 -379.21865 0 1021600 -379.21866 -379.21866 0.76436412 -0.052902576 0.40680842 1.9391865 -379.21866 0 1021700 -379.21866 -379.21866 1.1679376 1.3522755 1.8779544 0.27358304 -379.21866 0 1021800 -379.21866 -379.21866 0.0029977843 0.042147507 -0.030597853 -0.0025563002 -379.21866 0 1021900 -379.21866 -379.21866 -2.4532166e-07 -1.4634659e-05 1.2237339e-05 1.6613555e-06 -379.21866 0 1022000 -379.21866 -379.21866 2.583496e-09 -5.1184085e-07 5.0510375e-08 4.6908096e-07 -379.21866 0 1022088 -379.21866 -379.21866 9.0538977e-09 8.9709855e-09 5.4272993e-09 1.2763408e-08 -379.21866 0 Loop time of 0.832864 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 = -379.218078554 -379.218663666 -379.218663666 Force two-norm initial, final = 0.440949 2.0062e-11 Force max component initial, final = 0.348109 1.11782e-11 Final line search alpha, max atom move = 1 1.11782e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70328 | 0.70328 | 0.70328 | 0.0 | 84.44 Neigh | 0.02826 | 0.02826 | 0.02826 | 0.0 | 3.39 Comm | 0.024686 | 0.024686 | 0.024686 | 0.0 | 2.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.0757 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022088 -379.27549 -379.27549 -85.445562 362.6445 -53.289291 -565.69189 -379.27549 0 1022100 -379.27687 -379.27687 -150.24348 -272.21332 29.730614 -208.24773 -379.27687 0 1022200 -379.27751 -379.27751 -1.23372 -1.7575501 -0.67291663 -1.2706934 -379.27751 0 1022300 -379.27753 -379.27753 -0.27079162 -0.83825749 -0.30186612 0.32774876 -379.27753 0 1022400 -379.27753 -379.27753 -0.16330615 -0.10093605 -0.16450069 -0.22448171 -379.27753 0 1022500 -379.27753 -379.27753 0.0025658964 0.00078663159 0.0046560981 0.0022549596 -379.27753 0 1022600 -379.27753 -379.27753 1.2687129e-06 1.3975612e-06 2.4964618e-06 -8.7884307e-08 -379.27753 0 1022700 -379.27753 -379.27753 6.515636e-09 -1.5449295e-08 6.9184345e-09 2.8077768e-08 -379.27753 0 1022731 -379.27753 -379.27753 -2.8999286e-08 -2.561961e-08 -2.1666375e-08 -3.9711872e-08 -379.27753 0 Loop time of 0.818558 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.275494449 -379.277531058 -379.277531058 Force two-norm initial, final = 0.596894 4.59158e-11 Force max component initial, final = 0.495299 3.47762e-11 Final line search alpha, max atom move = 1 3.47762e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67087 | 0.67087 | 0.67087 | 0.0 | 81.96 Neigh | 0.04853 | 0.04853 | 0.04853 | 0.0 | 5.93 Comm | 0.025125 | 0.025125 | 0.025125 | 0.0 | 3.07 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.07311 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1022731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022731 -379.35954 -379.35954 -263.68882 110.16808 -72.399391 -828.83515 -379.35954 0 1022800 -379.36397 -379.36397 22.708869 30.347805 19.536422 18.242381 -379.36397 0 1022900 -379.36415 -379.36415 6.311427 5.2117259 6.2088452 7.51371 -379.36415 0 1023000 -379.36416 -379.36416 0.14530572 -2.592082 2.3840465 0.64395273 -379.36416 0 1023100 -379.36416 -379.36416 -1.0392857 -1.238994 -1.0111101 -0.86775303 -379.36416 0 1023200 -379.36416 -379.36416 0.030100946 0.031922452 -0.0099090599 0.068289445 -379.36416 0 1023300 -379.36416 -379.36416 0.00062851729 0.00054726999 0.00025416256 0.0010841193 -379.36416 0 1023400 -379.36416 -379.36416 1.00215e-06 1.9268848e-06 1.1191136e-06 -3.9548401e-08 -379.36416 0 1023500 -379.36416 -379.36416 2.3777561e-07 1.2302414e-07 -7.0661648e-08 6.6096433e-07 -379.36416 0 1023568 -379.36416 -379.36416 4.7574102e-08 4.0898163e-08 5.9751138e-08 4.2073006e-08 -379.36416 0 Loop time of 1.07305 on 1 procs for 837 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 = -379.359540582 -379.364157714 -379.364157714 Force two-norm initial, final = 0.749453 7.34536e-11 Force max component initial, final = 0.725471 5.22719e-11 Final line search alpha, max atom move = 1 5.22719e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87984 | 0.87984 | 0.87984 | 0.0 | 81.99 Neigh | 0.063686 | 0.063686 | 0.063686 | 0.0 | 5.94 Comm | 0.032483 | 0.032483 | 0.032483 | 0.0 | 3.03 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.09 Other | | 0.09585 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 109 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 : 1023568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023568 -379.47731 -379.47731 -332.83542 11.311964 -61.863644 -947.95459 -379.47731 0 1023600 -379.48264 -379.48264 1.5418055 128.95948 -76.550086 -47.783976 -379.48264 0 1023700 -379.48321 -379.48321 5.4119519 -2.3854945 13.638864 4.9824865 -379.48321 0 1023800 -379.48323 -379.48323 0.10697873 -0.069490387 4.8204499 -4.4300233 -379.48323 0 1023900 -379.48323 -379.48323 0.4684551 1.2149727 0.57031421 -0.3799216 -379.48323 0 1024000 -379.48323 -379.48323 -0.018205067 -0.21679315 0.32750055 -0.1653226 -379.48323 0 1024100 -379.48323 -379.48323 -0.00015328342 0.0021217552 -0.0013981182 -0.0011834873 -379.48323 0 1024200 -379.48323 -379.48323 -9.3320253e-05 -7.0655497e-05 -0.00012409063 -8.5214635e-05 -379.48323 0 1024272 -379.48323 -379.48323 2.0624927e-08 -8.7197304e-07 -2.6270567e-06 3.5609046e-06 -379.48323 0 Loop time of 0.891442 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.47730644 -379.483227935 -379.483227935 Force two-norm initial, final = 0.852766 3.97104e-09 Force max component initial, final = 0.829271 3.11525e-09 Final line search alpha, max atom move = 1 3.11525e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74214 | 0.74214 | 0.74214 | 0.0 | 83.25 Neigh | 0.040911 | 0.040911 | 0.040911 | 0.0 | 4.59 Comm | 0.026401 | 0.026401 | 0.026401 | 0.0 | 2.96 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.08096 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1024272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024272 -379.62488 -379.62488 -277.55896 104.94428 -23.575233 -914.04591 -379.62488 0 1024300 -379.62987 -379.62987 22.165266 -75.186649 54.537487 87.14496 -379.62987 0 1024400 -379.63024 -379.63024 2.9621624 0.17571995 -3.2127418 11.923509 -379.63024 0 1024500 -379.63026 -379.63026 -0.66402598 -1.5930295 -0.15756559 -0.24148284 -379.63026 0 1024600 -379.63026 -379.63026 -1.5957453 -0.94061568 -3.3526219 -0.49399816 -379.63026 0 1024700 -379.63026 -379.63026 0.0025211333 -0.026834835 -0.10283723 0.13723546 -379.63026 0 1024800 -379.63026 -379.63026 0.00077323965 0.0023131958 -6.2753803e-05 6.9276992e-05 -379.63026 0 1024900 -379.63026 -379.63026 -4.8630177e-07 -4.2378403e-06 2.0249645e-06 7.539704e-07 -379.63026 0 1025000 -379.63026 -379.63026 4.3273223e-08 5.7052912e-08 -6.4429399e-09 7.9209697e-08 -379.63026 0 1025047 -379.63026 -379.63026 4.2126066e-09 4.1923739e-09 1.1739952e-08 -3.294506e-09 -379.63026 0 Loop time of 0.993125 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.62487744 -379.630261094 -379.630261094 Force two-norm initial, final = 0.831351 1.71262e-11 Force max component initial, final = 0.799152 1.02604e-11 Final line search alpha, max atom move = 1 1.02604e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81707 | 0.81707 | 0.81707 | 0.0 | 82.27 Neigh | 0.057214 | 0.057214 | 0.057214 | 0.0 | 5.76 Comm | 0.029945 | 0.029945 | 0.029945 | 0.0 | 3.02 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.09 Other | | 0.0878 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 101 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 : 1025047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025047 -379.7905 -379.7905 -168.92717 272.4598 34.044362 -813.28566 -379.7905 0 1025100 -379.79453 -379.79453 80.042648 103.70874 61.532255 74.886948 -379.79453 0 1025200 -379.79481 -379.79481 3.9399755 -17.487209 5.3373381 23.969798 -379.79481 0 1025300 -379.79482 -379.79482 0.39942139 1.0523419 1.2571759 -1.1112537 -379.79482 0 1025400 -379.79482 -379.79482 -0.74788834 -2.7627963 1.8539242 -1.3347929 -379.79482 0 1025500 -379.79482 -379.79482 0.0056224376 0.060169177 0.0062415395 -0.049543404 -379.79482 0 1025600 -379.79482 -379.79482 0.051181693 0.048651453 0.13168429 -0.026790664 -379.79482 0 1025700 -379.79482 -379.79482 0.023313169 0.0083511365 0.028031244 0.033557127 -379.79482 0 1025800 -379.79482 -379.79482 0.00055027459 0.00045441434 0.00070926674 0.0004871427 -379.79482 0 1025900 -379.79482 -379.79482 -1.0561319e-09 -9.3989202e-09 -3.8707314e-09 1.0101256e-08 -379.79482 0 1025923 -379.79482 -379.79482 9.8032033e-09 8.3244559e-08 -9.3193696e-08 3.9358746e-08 -379.79482 0 Loop time of 1.16613 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.790499023 -379.794823203 -379.794823203 Force two-norm initial, final = 0.778623 1.16828e-10 Force max component initial, final = 0.710764 8.14308e-11 Final line search alpha, max atom move = 1 8.14308e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9374 | 0.9374 | 0.9374 | 0.0 | 80.39 Neigh | 0.090051 | 0.090051 | 0.090051 | 0.0 | 7.72 Comm | 0.035822 | 0.035822 | 0.035822 | 0.0 | 3.07 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.09 Other | | 0.1016 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 145 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025923 -379.96143 -379.96143 -64.446454 424.82801 99.860337 -718.02771 -379.96143 0 1026000 -379.96478 -379.96478 -14.272874 -6.6344301 -5.5008071 -30.683384 -379.96478 0 1026100 -379.9648 -379.9648 -0.94357061 -1.3346383 -0.20363765 -1.2924359 -379.9648 0 1026200 -379.9648 -379.9648 -0.47765051 -0.49354937 -0.61221593 -0.32718622 -379.9648 0 1026300 -379.9648 -379.9648 0.0061687817 0.0073987752 0.0036883748 0.0074191951 -379.9648 0 1026400 -379.9648 -379.9648 -2.3303383e-08 -1.0767726e-07 2.5436017e-07 -2.1659306e-07 -379.9648 0 1026500 -379.9648 -379.9648 4.6272293e-08 8.6709407e-08 5.5654786e-08 -3.5473129e-09 -379.9648 0 1026532 -379.9648 -379.9648 1.7679702e-08 9.3112992e-09 1.2950857e-08 3.0776948e-08 -379.9648 0 Loop time of 0.759883 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 = -379.961428988 -379.964798615 -379.964798615 Force two-norm initial, final = 0.759792 3.50751e-11 Force max component initial, final = 0.627366 2.68984e-11 Final line search alpha, max atom move = 1 2.68984e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62624 | 0.62624 | 0.62624 | 0.0 | 82.41 Neigh | 0.042995 | 0.042995 | 0.042995 | 0.0 | 5.66 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 3.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.06694 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026532 -380.12648 -380.12648 -22.459785 471.61689 153.23304 -692.22929 -380.12648 0 1026600 -380.12921 -380.12921 -1.5360339 -0.37393806 2.2773524 -6.5115159 -380.12921 0 1026700 -380.12924 -380.12924 -0.12311103 1.980491 1.3736115 -3.7234355 -380.12924 0 1026800 -380.12924 -380.12924 -0.49188573 2.4505124 -1.4981489 -2.4280206 -380.12924 0 1026900 -380.12924 -380.12924 0.60951901 0.61420875 0.89194872 0.32239955 -380.12924 0 1027000 -380.12924 -380.12924 0.00082833945 -0.0024526959 0.0022732786 0.0026644357 -380.12924 0 1027100 -380.12924 -380.12924 0.00013763531 0.0013835125 -0.001563409 0.00059280247 -380.12924 0 1027115 -380.12924 -380.12924 -0.0020043838 -0.00033015433 -0.0046403929 -0.0010426043 -380.12924 0 Loop time of 0.728245 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.126475589 -380.129236508 -380.129236508 Force two-norm initial, final = 0.764857 4.17972e-06 Force max component initial, final = 0.604765 4.05394e-06 Final line search alpha, max atom move = 1 4.05394e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60972 | 0.60972 | 0.60972 | 0.0 | 83.72 Neigh | 0.030933 | 0.030933 | 0.030933 | 0.0 | 4.25 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 2.95 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.0653 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1027115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027115 -380.27815 -380.27815 -80.233104 337.85906 166.16706 -744.72543 -380.27815 0 1027200 -380.28053 -380.28053 14.36503 6.2473724 7.0292664 29.818453 -380.28053 0 1027300 -380.28057 -380.28057 1.6479351 0.41776078 5.3405729 -0.81452843 -380.28057 0 1027400 -380.28057 -380.28057 -2.1224907 -2.4331219 -1.9216256 -2.0127246 -380.28057 0 1027500 -380.28057 -380.28057 -0.037121445 -0.010683329 -0.016176478 -0.084504528 -380.28057 0 1027600 -380.28057 -380.28057 0.01313572 0.025607944 -0.019655704 0.03345492 -380.28057 0 1027700 -380.28057 -380.28057 -0.00042224558 -0.00066856243 0.00088186797 -0.0014800423 -380.28057 0 1027800 -380.28057 -380.28057 7.5024766e-07 1.0748573e-06 -3.6846972e-06 4.8605829e-06 -380.28057 0 1027900 -380.28057 -380.28057 9.8183701e-09 1.6077083e-08 9.2437376e-09 4.1342894e-09 -380.28057 0 1027990 -380.28057 -380.28057 -1.6896184e-09 -4.313767e-10 -3.7636086e-09 -8.7387001e-10 -380.28057 0 Loop time of 1.07129 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278145838 -380.280569619 -380.280569619 Force two-norm initial, final = 0.746305 4.17444e-12 Force max component initial, final = 0.6506 3.28753e-12 Final line search alpha, max atom move = 1 3.28753e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90207 | 0.90207 | 0.90207 | 0.0 | 84.20 Neigh | 0.041108 | 0.041108 | 0.041108 | 0.0 | 3.84 Comm | 0.031254 | 0.031254 | 0.031254 | 0.0 | 2.92 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.10 Other | | 0.0956 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027990 -380.41164 -380.41164 -149.42994 135.35231 170.82085 -754.46298 -380.41164 0 1028000 -380.41322 -380.41322 2.6072222 19.446563 -0.70401872 -10.920877 -380.41322 0 1028100 -380.41361 -380.41361 -0.54046372 -12.037485 10.603458 -0.1873645 -380.41361 0 1028200 -380.41361 -380.41361 0.59299974 0.65718289 1.2062043 -0.084387926 -380.41361 0 1028300 -380.41361 -380.41361 -0.02855664 -0.045751767 -0.02068286 -0.019235293 -380.41361 0 1028400 -380.41361 -380.41361 5.5652265e-05 0.00017286453 0.00011159485 -0.00011750259 -380.41361 0 1028500 -380.41361 -380.41361 1.6472985e-08 1.4954427e-08 1.5329056e-08 1.9135472e-08 -380.41361 0 1028581 -380.41361 -380.41361 9.5026312e-10 1.466744e-09 1.4462914e-09 -6.2245975e-11 -380.41361 0 Loop time of 0.714959 on 1 procs for 591 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 = -380.411642026 -380.41361452 -380.41361452 Force two-norm initial, final = 0.699405 2.4422e-12 Force max component initial, final = 0.65906 1.28091e-12 Final line search alpha, max atom move = 1 1.28091e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5818 | 0.5818 | 0.5818 | 0.0 | 81.38 Neigh | 0.049726 | 0.049726 | 0.049726 | 0.0 | 6.96 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 3.05 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06087 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028581 -380.52187 -380.52187 -182.04388 -56.911594 195.22065 -684.44071 -380.52187 0 1028600 -380.52309 -380.52309 -7.5362579 7.0274713 -146.77505 117.13881 -380.52309 0 1028700 -380.52334 -380.52334 10.038064 11.575972 19.4486 -0.9103797 -380.52334 0 1028800 -380.52335 -380.52335 0.14899217 -1.3275452 1.3833905 0.39113127 -380.52335 0 1028900 -380.52335 -380.52335 0.14199495 -0.22692 0.1715394 0.48136546 -380.52335 0 1029000 -380.52335 -380.52335 0.0037107194 0.020394036 -0.0074921212 -0.0017697564 -380.52335 0 1029100 -380.52335 -380.52335 1.651864e-06 4.9511727e-06 3.0609597e-06 -3.0565404e-06 -380.52335 0 1029200 -380.52335 -380.52335 -6.2955476e-08 -1.0490266e-07 -1.7192592e-08 -6.6771179e-08 -380.52335 0 1029300 -380.52335 -380.52335 1.1606613e-09 1.195813e-07 6.7407375e-08 -1.8350669e-07 -380.52335 0 1029392 -380.52335 -380.52335 -2.6148265e-09 1.1989769e-08 5.026736e-09 -2.4860984e-08 -380.52335 0 Loop time of 1.04465 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.521870431 -380.523350199 -380.523350199 Force two-norm initial, final = 0.633752 2.54724e-11 Force max component initial, final = 0.597825 2.17196e-11 Final line search alpha, max atom move = 1 2.17196e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86333 | 0.86333 | 0.86333 | 0.0 | 82.64 Neigh | 0.056568 | 0.056568 | 0.056568 | 0.0 | 5.42 Comm | 0.031248 | 0.031248 | 0.031248 | 0.0 | 2.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.09 Other | | 0.09241 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1029392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029392 -380.60538 -380.60538 -216.16281 -271.90978 205.98303 -582.56169 -380.60538 0 1029400 -380.60605 -380.60605 -55.529762 -14.644062 -90.22389 -61.721335 -380.60605 0 1029500 -380.60646 -380.60646 -1.3642434 -2.1007703 -2.7855787 0.79361885 -380.60646 0 1029600 -380.60646 -380.60646 0.81407279 1.0174888 0.7142243 0.7105053 -380.60646 0 1029700 -380.60646 -380.60646 0.51544319 0.40287871 0.5153777 0.62807315 -380.60646 0 1029800 -380.60646 -380.60646 0.037315447 0.08396491 -0.0058089128 0.033790343 -380.60646 0 1029900 -380.60646 -380.60646 0.0034825025 0.00048133057 0.0032958544 0.0066703227 -380.60646 0 1030000 -380.60646 -380.60646 2.1495718e-05 -1.6648899e-05 9.1994595e-05 -1.0858543e-05 -380.60646 0 1030100 -380.60646 -380.60646 5.2143968e-09 1.0068501e-07 -4.6539728e-08 -3.8502089e-08 -380.60646 0 1030200 -380.60646 -380.60646 -3.7745758e-08 -4.7675444e-08 -2.6066899e-08 -3.9494932e-08 -380.60646 0 1030290 -380.60646 -380.60646 3.6576413e-09 -4.4235769e-09 5.4820594e-09 9.9144413e-09 -380.60646 0 Loop time of 1.13609 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.605380631 -380.606464576 -380.606464576 Force two-norm initial, final = 0.597015 1.07804e-11 Force max component initial, final = 0.508771 8.65968e-12 Final line search alpha, max atom move = 1 8.65968e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95139 | 0.95139 | 0.95139 | 0.0 | 83.74 Neigh | 0.048336 | 0.048336 | 0.048336 | 0.0 | 4.25 Comm | 0.033453 | 0.033453 | 0.033453 | 0.0 | 2.94 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.10 Other | | 0.1016 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030290 -380.66221 -380.66221 -253.37019 -493.01608 190.56683 -457.66133 -380.66221 0 1030300 -380.66269 -380.66269 11.494157 -11.588528 46.335051 -0.26405276 -380.66269 0 1030400 -380.66295 -380.66295 4.2074342 11.5341 -4.2978621 5.3860643 -380.66295 0 1030500 -380.66296 -380.66296 -2.5334324 -4.2286079 -4.4630351 1.0913458 -380.66296 0 1030600 -380.66296 -380.66296 0.0057364469 -0.29290932 0.24137887 0.06873979 -380.66296 0 1030700 -380.66296 -380.66296 -0.0051633485 0.032643618 -0.034383155 -0.013750508 -380.66296 0 1030800 -380.66296 -380.66296 0.0001688888 0.00093209984 -0.00047565645 5.0223e-05 -380.66296 0 1030900 -380.66296 -380.66296 1.3250608e-05 1.5458816e-05 6.2299577e-06 1.8063051e-05 -380.66296 0 1031000 -380.66296 -380.66296 2.4276214e-10 1.7169857e-09 -3.0831987e-09 2.0944995e-09 -380.66296 0 1031073 -380.66296 -380.66296 -2.985195e-09 -4.0546585e-10 -1.8737425e-09 -6.6763767e-09 -380.66296 0 Loop time of 0.995298 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662211672 -380.662956898 -380.662956898 Force two-norm initial, final = 0.615308 7.8393e-12 Force max component initial, final = 0.430499 5.82981e-12 Final line search alpha, max atom move = 1 5.82981e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83972 | 0.83972 | 0.83972 | 0.0 | 84.37 Neigh | 0.036099 | 0.036099 | 0.036099 | 0.0 | 3.63 Comm | 0.028755 | 0.028755 | 0.028755 | 0.0 | 2.89 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.09 Other | | 0.08961 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031073 -380.69377 -380.69377 -218.80534 -595.7724 216.28429 -276.92791 -380.69377 0 1031100 -380.69412 -380.69412 6.1284065 16.174015 -3.2691543 5.4803582 -380.69412 0 1031200 -380.69415 -380.69415 -0.41476814 0.14896717 -0.57325021 -0.82002137 -380.69415 0 1031300 -380.69415 -380.69415 -0.00074770101 -0.0065895747 0.0056188154 -0.0012723437 -380.69415 0 1031323 -380.69415 -380.69415 0.021085492 0.029570533 0.028095484 0.0055904567 -380.69415 0 Loop time of 0.310515 on 1 procs for 250 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 = -380.693771674 -380.6941521 -380.6941521 Force two-norm initial, final = 0.605927 3.59915e-05 Force max component initial, final = 0.520129 2.58211e-05 Final line search alpha, max atom move = 1 2.58211e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2594 | 0.2594 | 0.2594 | 0.0 | 83.54 Neigh | 0.013759 | 0.013759 | 0.013759 | 0.0 | 4.43 Comm | 0.0092442 | 0.0092442 | 0.0092442 | 0.0 | 2.98 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.09 Other | | 0.02777 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1031323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031323 -380.70055 -380.70055 -115.19809 -544.15218 273.5768 -75.018887 -380.70055 0 1031400 -380.70071 -380.70071 -2.0210923 -0.85670763 -4.5786176 -0.62795175 -380.70071 0 1031500 -380.70072 -380.70072 -0.70730945 -0.45851137 -0.036365735 -1.6270512 -380.70072 0 1031600 -380.70072 -380.70072 0.010261396 0.16165774 -0.22978602 0.098912468 -380.70072 0 1031700 -380.70072 -380.70072 0.0010097513 0.0013251642 0.0015971015 0.00010698808 -380.70072 0 1031762 -380.70072 -380.70072 -0.00016500981 -0.00071823747 0.0018100091 -0.0015868011 -380.70072 0 Loop time of 0.523998 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.70055184 -380.700716876 -380.700716876 Force two-norm initial, final = 0.53612 2.1976e-06 Force max component initial, final = 0.474989 1.57938e-06 Final line search alpha, max atom move = 1 1.57938e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45083 | 0.45083 | 0.45083 | 0.0 | 86.04 Neigh | 0.0095248 | 0.0095248 | 0.0095248 | 0.0 | 1.82 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 2.84 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.04816 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1031762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031762 -380.6829 -380.6829 23.391253 -376.37292 334.82548 111.7212 -380.6829 0 1031800 -380.68302 -380.68302 -2.1582648 -11.280667 -3.1278822 7.9337547 -380.68302 0 1031900 -380.68303 -380.68303 1.1797093 -2.4016445 -1.9635947 7.9043671 -380.68303 0 1032000 -380.68303 -380.68303 0.33991183 0.55152487 -1.5213277 1.9895383 -380.68303 0 1032100 -380.68303 -380.68303 0.039351268 0.048712569 0.3062985 -0.23695726 -380.68303 0 1032200 -380.68303 -380.68303 -0.0044410418 0.022415713 -0.0020066002 -0.033732238 -380.68303 0 1032300 -380.68303 -380.68303 0.047001349 0.016658038 0.068863932 0.055482076 -380.68303 0 1032400 -380.68303 -380.68303 -0.0038277852 -0.038001718 0.010853789 0.015664573 -380.68303 0 1032500 -380.68303 -380.68303 1.8191e-05 -5.3053333e-05 0.00012606633 -1.8439995e-05 -380.68303 0 1032600 -380.68303 -380.68303 2.7180762e-08 -2.0809352e-08 6.803684e-08 3.4314799e-08 -380.68303 0 1032656 -380.68303 -380.68303 2.6087439e-09 1.3886445e-09 -4.3595869e-10 6.873546e-09 -380.68303 0 Loop time of 1.0882 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 = -380.682903016 -380.683026439 -380.683026439 Force two-norm initial, final = 0.450633 9.75709e-12 Force max component initial, final = 0.328508 5.99918e-12 Final line search alpha, max atom move = 1 5.99918e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93744 | 0.93744 | 0.93744 | 0.0 | 86.15 Neigh | 0.016999 | 0.016999 | 0.016999 | 0.0 | 1.56 Comm | 0.030992 | 0.030992 | 0.030992 | 0.0 | 2.85 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.10 Other | | 0.1015 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032656 -380.6423 -380.6423 166.63522 -170.73745 385.1834 285.45972 -380.6423 0 1032700 -380.64252 -380.64252 -3.2476102 -6.1437886 -2.7510167 -0.84802527 -380.64252 0 1032800 -380.64253 -380.64253 1.3726 2.4165515 3.9628315 -2.261583 -380.64253 0 1032900 -380.64254 -380.64254 -0.2616601 -1.5651626 -0.3494128 1.1295951 -380.64254 0 1033000 -380.64254 -380.64254 0.35413235 0.31567122 0.29932598 0.44739986 -380.64254 0 1033100 -380.64254 -380.64254 -0.0084364754 -0.0081462844 -0.0063560071 -0.010807135 -380.64254 0 1033200 -380.64254 -380.64254 -3.8323047e-06 2.7886441e-06 -1.0797648e-05 -3.4879103e-06 -380.64254 0 1033300 -380.64254 -380.64254 3.1369241e-07 3.3302505e-07 9.230276e-07 -3.1497543e-07 -380.64254 0 1033398 -380.64254 -380.64254 6.1078002e-08 9.3247688e-08 4.1125804e-08 4.8860512e-08 -380.64254 0 Loop time of 0.928157 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.642297068 -380.642536247 -380.642536247 Force two-norm initial, final = 0.446007 9.8815e-11 Force max component initial, final = 0.336203 8.14161e-11 Final line search alpha, max atom move = 1 8.14161e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7913 | 0.7913 | 0.7913 | 0.0 | 85.25 Neigh | 0.024188 | 0.024188 | 0.024188 | 0.0 | 2.61 Comm | 0.026658 | 0.026658 | 0.026658 | 0.0 | 2.87 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.10 Other | | 0.08497 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033398 -380.58352 -380.58352 288.27228 -12.039656 407.18304 469.67344 -380.58352 0 1033400 -380.5836 -380.5836 -19.673387 1.2143248 -1.755541 -58.478944 -380.5836 0 1033500 -380.58416 -380.58416 -1.0076607 5.3491815 -3.502026 -4.8701376 -380.58416 0 1033600 -380.58416 -380.58416 0.027671487 0.10706756 -0.19264499 0.16859189 -380.58416 0 1033700 -380.58416 -380.58416 4.6967568e-05 0.00029198812 5.6262285e-05 -0.00020734771 -380.58416 0 1033730 -380.58416 -380.58416 9.5769814e-05 -5.7935821e-05 8.8325465e-05 0.0002569198 -380.58416 0 Loop time of 0.428546 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.583524468 -380.584162726 -380.584162726 Force two-norm initial, final = 0.548477 6.44547e-07 Force max component initial, final = 0.409994 2.24281e-07 Final line search alpha, max atom move = 1 2.24281e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34563 | 0.34563 | 0.34563 | 0.0 | 80.65 Neigh | 0.032415 | 0.032415 | 0.032415 | 0.0 | 7.56 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 3.11 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.08 Other | | 0.03675 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033730 -380.51543 -380.51543 318.91299 -31.612324 375.38779 612.9635 -380.51543 0 1033800 -380.51667 -380.51667 -0.32462614 1.4594973 -6.7147427 4.281367 -380.51667 0 1033900 -380.51668 -380.51668 -0.088753543 -0.14687918 0.10135531 -0.22073676 -380.51668 0 1034000 -380.51668 -380.51668 0.19672087 0.070546452 0.24319136 0.27642481 -380.51668 0 1034100 -380.51668 -380.51668 4.4197969e-05 -0.00059229694 -0.00065907587 0.0013839667 -380.51668 0 1034200 -380.51668 -380.51668 -4.0594318e-09 -6.0045311e-09 -2.97046e-09 -3.2033044e-09 -380.51668 0 1034289 -380.51668 -380.51668 1.9888329e-09 2.0199356e-09 7.7529064e-10 3.1712723e-09 -380.51668 0 Loop time of 0.699563 on 1 procs for 559 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 = -380.515434503 -380.516682704 -380.516682704 Force two-norm initial, final = 0.638698 4.36264e-12 Force max component initial, final = 0.535179 2.76878e-12 Final line search alpha, max atom move = 1 2.76878e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58455 | 0.58455 | 0.58455 | 0.0 | 83.56 Neigh | 0.030302 | 0.030302 | 0.030302 | 0.0 | 4.33 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 2.96 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.06326 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1034289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034289 -380.44702 -380.44702 230.39731 -224.00761 303.44063 611.7589 -380.44702 0 1034300 -380.44809 -380.44809 -160.82923 -319.55293 -108.23963 -54.695142 -380.44809 0 1034400 -380.44839 -380.44839 0.60103593 3.0255436 3.9886197 -5.2110554 -380.44839 0 1034500 -380.44839 -380.44839 -0.29390496 -2.4216443 0.60292046 0.93700897 -380.44839 0 1034600 -380.44839 -380.44839 -0.89381915 -1.8007407 -0.48150124 -0.39921549 -380.44839 0 1034700 -380.44839 -380.44839 -0.19053282 0.10635275 -0.22041906 -0.45753215 -380.44839 0 1034800 -380.44839 -380.44839 -0.015683521 -0.030630894 -0.018815248 0.0023955784 -380.44839 0 1034900 -380.44839 -380.44839 -1.3840514e-05 -8.8874498e-05 6.8828378e-05 -2.1475422e-05 -380.44839 0 1035000 -380.44839 -380.44839 -6.930934e-05 -7.0442908e-05 -6.7441499e-05 -7.0043614e-05 -380.44839 0 1035100 -380.44839 -380.44839 3.3656664e-08 4.1337684e-08 1.6740743e-08 4.2891564e-08 -380.44839 0 1035200 -380.44839 -380.44839 1.587046e-08 5.4192946e-08 -3.1093952e-08 2.4512386e-08 -380.44839 0 1035213 -380.44839 -380.44839 -1.4010017e-08 -2.0718851e-08 -2.3127947e-09 -1.8998405e-08 -380.44839 0 Loop time of 1.12333 on 1 procs for 924 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.447022542 -380.448390437 -380.448390437 Force two-norm initial, final = 0.638749 2.63167e-11 Force max component initial, final = 0.534243 1.81004e-11 Final line search alpha, max atom move = 1 1.81004e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96313 | 0.96313 | 0.96313 | 0.0 | 85.74 Neigh | 0.02176 | 0.02176 | 0.02176 | 0.0 | 1.94 Comm | 0.032461 | 0.032461 | 0.032461 | 0.0 | 2.89 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.10 Other | | 0.1046 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035213 -380.3844 -380.3844 92.355126 -438.44465 218.93252 496.57751 -380.3844 0 1035300 -380.38536 -380.38536 -21.819236 -22.441701 -35.137669 -7.8783381 -380.38536 0 1035400 -380.38537 -380.38537 -0.090499771 -0.094396782 -0.051471668 -0.12563086 -380.38537 0 1035500 -380.38537 -380.38537 0.0092263496 -0.017965239 0.035421173 0.010223115 -380.38537 0 1035536 -380.38537 -380.38537 0.0040433588 0.0022246395 0.015807828 -0.0059023916 -380.38537 0 Loop time of 0.397299 on 1 procs for 323 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384401436 -380.385366528 -380.385366528 Force two-norm initial, final = 0.616565 1.49593e-05 Force max component initial, final = 0.433729 1.38067e-05 Final line search alpha, max atom move = 1 1.38067e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32555 | 0.32555 | 0.32555 | 0.0 | 81.94 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 6.05 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 3.05 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.11 Other | | 0.03508 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035536 -380.3338 -380.3338 22.423925 -431.27815 138.84506 359.70487 -380.3338 0 1035600 -380.3343 -380.3343 -13.314081 -50.306128 4.8386239 5.5252613 -380.3343 0 1035700 -380.33432 -380.33432 -0.22648064 1.2059523 -1.9975287 0.1121345 -380.33432 0 1035800 -380.33432 -380.33432 0.96743593 1.6002334 1.2350735 0.067000886 -380.33432 0 1035900 -380.33432 -380.33432 0.037143688 -0.053266691 0.056914721 0.10778303 -380.33432 0 1036000 -380.33432 -380.33432 -0.002696668 -0.0035700053 -0.0057789533 0.0012589546 -380.33432 0 1036100 -380.33432 -380.33432 -0.00033804253 -0.00023541464 -0.00034037048 -0.00043834246 -380.33432 0 1036117 -380.33432 -380.33432 -7.1197664e-05 -5.3916538e-05 -5.4794675e-05 -0.00010488178 -380.33432 0 Loop time of 0.768293 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.33379751 -380.334320318 -380.334320318 Force two-norm initial, final = 0.509461 1.16326e-07 Force max component initial, final = 0.376724 9.15986e-08 Final line search alpha, max atom move = 1 9.15986e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62344 | 0.62344 | 0.62344 | 0.0 | 81.15 Neigh | 0.052535 | 0.052535 | 0.052535 | 0.0 | 6.84 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 3.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.0679 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036117 -380.30302 -380.30302 0.066704893 -255.1985 57.670929 197.72768 -380.30302 0 1036200 -380.30318 -380.30318 -7.3834541 -7.5431919 -10.351761 -4.2554089 -380.30318 0 1036300 -380.30318 -380.30318 1.386325 1.4365247 1.9694577 0.75299261 -380.30318 0 1036400 -380.30318 -380.30318 -0.020385427 0.10101662 0.093485333 -0.25565823 -380.30318 0 1036500 -380.30318 -380.30318 0.0040528816 0.039928926 -0.03537209 0.007601809 -380.30318 0 1036514 -380.30318 -380.30318 9.4079201e-05 -0.014308829 0.0057564481 0.0088346183 -380.30318 0 Loop time of 0.526929 on 1 procs for 397 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.303018736 -380.303182137 -380.303182137 Force two-norm initial, final = 0.288484 1.66958e-05 Force max component initial, final = 0.222926 1.25014e-05 Final line search alpha, max atom move = 1 1.25014e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40916 | 0.40916 | 0.40916 | 0.0 | 77.65 Neigh | 0.055074 | 0.055074 | 0.055074 | 0.0 | 10.45 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.25 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04499 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1036514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036514 -380.29696 -380.29696 -25.506411 -35.215747 -31.612812 -9.6906731 -380.29696 0 1036600 -380.29699 -380.29699 -3.1259194 -4.0622173 -1.442222 -3.8733189 -380.29699 0 1036700 -380.29699 -380.29699 -0.20233004 -0.35337595 0.16907611 -0.42269027 -380.29699 0 1036800 -380.29699 -380.29699 -0.64615892 -0.68299788 -1.3586621 0.10318325 -380.29699 0 1036900 -380.29699 -380.29699 0.13736854 0.44971364 -0.22785049 0.19024246 -380.29699 0 1037000 -380.29699 -380.29699 0.030553573 -0.18850303 0.25015147 0.030012277 -380.29699 0 1037100 -380.29699 -380.29699 0.058752957 0.028026151 0.038842362 0.10939036 -380.29699 0 1037200 -380.29699 -380.29699 -0.00017050151 -0.0050340381 0.0033785331 0.0011440005 -380.29699 0 1037300 -380.29699 -380.29699 -1.7327536e-07 -3.9801161e-06 2.9758256e-06 4.8446435e-07 -380.29699 0 1037400 -380.29699 -380.29699 -8.2917796e-08 -1.0390361e-07 -7.1671819e-08 -7.3177957e-08 -380.29699 0 1037433 -380.29699 -380.29699 -1.7908691e-09 5.6942874e-10 -4.5703478e-09 -1.3716882e-09 -380.29699 0 Loop time of 1.0808 on 1 procs for 919 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 = -380.296957847 -380.29699026 -380.29699026 Force two-norm initial, final = 0.0451864 5.11523e-12 Force max component initial, final = 0.0307627 3.99237e-12 Final line search alpha, max atom move = 1 3.99237e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93961 | 0.93961 | 0.93961 | 0.0 | 86.94 Neigh | 0.0062661 | 0.0062661 | 0.0062661 | 0.0 | 0.58 Comm | 0.030772 | 0.030772 | 0.030772 | 0.0 | 2.85 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.10 Other | | 0.1029 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037433 -380.31565 -380.31565 -58.378289 176.11439 -122.15146 -229.0978 -380.31565 0 1037500 -380.31589 -380.31589 3.5770386 22.669417 9.8325394 -21.770841 -380.31589 0 1037600 -380.31589 -380.31589 -0.52313575 -1.0223134 1.4801183 -2.0272121 -380.31589 0 1037700 -380.31589 -380.31589 1.0288979 0.2709404 1.3599378 1.4558157 -380.31589 0 1037800 -380.31589 -380.31589 -0.18894402 0.3042141 -0.29353728 -0.57750887 -380.31589 0 1037900 -380.31589 -380.31589 0.0022274445 0.0082042793 0.0069986016 -0.0085205473 -380.31589 0 1038000 -380.31589 -380.31589 0.0011064259 0.00097290203 0.0010457502 0.0013006254 -380.31589 0 1038100 -380.31589 -380.31589 1.547495e-05 5.409914e-05 -1.8894709e-05 1.1220419e-05 -380.31589 0 1038121 -380.31589 -380.31589 -6.9265807e-07 -7.4101121e-07 -7.092384e-07 -6.277246e-07 -380.31589 0 Loop time of 0.847389 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.315645251 -380.315891972 -380.315891972 Force two-norm initial, final = 0.27806 2.34398e-09 Force max component initial, final = 0.200124 6.47186e-10 Final line search alpha, max atom move = 1 6.47186e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72188 | 0.72188 | 0.72188 | 0.0 | 85.19 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 2.44 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 2.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.07895 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1038121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038121 -380.35492 -380.35492 -107.00448 312.52464 -209.29802 -424.24006 -380.35492 0 1038200 -380.35564 -380.35564 32.109866 28.469045 29.910813 37.949741 -380.35564 0 1038300 -380.35565 -380.35565 0.72384097 -0.9860534 1.297733 1.8598433 -380.35565 0 1038400 -380.35565 -380.35565 -0.012751942 0.063780393 -0.020748564 -0.081287653 -380.35565 0 1038500 -380.35565 -380.35565 0.0047173145 0.0070867029 0.0040461078 0.0030191327 -380.35565 0 1038600 -380.35565 -380.35565 2.0259589e-07 -2.3406775e-06 -1.8397282e-06 4.7881933e-06 -380.35565 0 1038695 -380.35565 -380.35565 8.6842298e-10 -3.5738126e-10 1.2017732e-09 1.760877e-09 -380.35565 0 Loop time of 0.696196 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.3549245 -380.35564642 -380.35564642 Force two-norm initial, final = 0.501683 3.13926e-12 Force max component initial, final = 0.370566 1.53828e-12 Final line search alpha, max atom move = 1 1.53828e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58844 | 0.58844 | 0.58844 | 0.0 | 84.52 Neigh | 0.02256 | 0.02256 | 0.02256 | 0.0 | 3.24 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 2.95 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.06386 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038695 -380.40921 -380.40921 -217.32954 242.2909 -300.81133 -593.46819 -380.40921 0 1038700 -380.40974 -380.40974 5.676531 356.43551 335.35113 -674.75705 -380.40974 0 1038800 -380.41052 -380.41052 15.662164 2.2056479 13.283965 31.496878 -380.41052 0 1038900 -380.41052 -380.41052 0.026111551 -0.60365231 0.040669967 0.64131699 -380.41052 0 1039000 -380.41052 -380.41052 0.83518796 0.82595674 0.70870506 0.97090207 -380.41052 0 1039100 -380.41052 -380.41052 -1.3308166 -1.4275596 -2.2004188 -0.36447125 -380.41052 0 1039200 -380.41052 -380.41052 0.010144025 0.020119344 0.0033480097 0.0069647201 -380.41052 0 1039300 -380.41052 -380.41052 -3.7915934e-05 -3.3704324e-05 -3.9753601e-05 -4.0289878e-05 -380.41052 0 1039400 -380.41052 -380.41052 -8.0079561e-08 -5.1990964e-08 -1.3340621e-07 -5.4841513e-08 -380.41052 0 1039461 -380.41052 -380.41052 -1.4465287e-07 -9.9542872e-08 -9.8314512e-08 -2.3610122e-07 -380.41052 0 Loop time of 0.952469 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409206461 -380.410523899 -380.410523899 Force two-norm initial, final = 0.628599 2.41399e-10 Force max component initial, final = 0.518331 2.06231e-10 Final line search alpha, max atom move = 1 2.06231e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78462 | 0.78462 | 0.78462 | 0.0 | 82.38 Neigh | 0.05257 | 0.05257 | 0.05257 | 0.0 | 5.52 Comm | 0.028952 | 0.028952 | 0.028952 | 0.0 | 3.04 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.08531 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1039461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039461 -380.47337 -380.47337 -322.2198 91.790643 -388.65408 -669.79595 -380.47337 0 1039500 -380.47479 -380.47479 -33.463555 15.01482 -109.26289 -6.1425958 -380.47479 0 1039600 -380.47491 -380.47491 -2.6494063 -7.1543223 -0.65915058 -0.13474594 -380.47491 0 1039700 -380.47491 -380.47491 -0.022143019 2.4767474 0.54386477 -3.0870412 -380.47491 0 1039800 -380.47491 -380.47491 -0.53065477 -0.34462016 -0.21073806 -1.0366061 -380.47491 0 1039900 -380.47491 -380.47491 -0.0017465776 -0.0056171024 0.00066337106 -0.00028600131 -380.47491 0 1040000 -380.47491 -380.47491 -7.5547241e-05 -0.00013845455 1.4343884e-05 -0.00010253106 -380.47491 0 1040100 -380.47491 -380.47491 -1.2643488e-07 -3.0783609e-07 6.1836986e-08 -1.3330554e-07 -380.47491 0 1040195 -380.47491 -380.47491 -1.0278454e-08 -1.7811731e-08 -6.4668869e-09 -6.5567432e-09 -380.47491 0 Loop time of 0.888845 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.473371957 -380.474911246 -380.474911246 Force two-norm initial, final = 0.692725 1.82049e-11 Force max component initial, final = 0.584891 1.55478e-11 Final line search alpha, max atom move = 1 1.55478e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73902 | 0.73902 | 0.73902 | 0.0 | 83.14 Neigh | 0.040981 | 0.040981 | 0.040981 | 0.0 | 4.61 Comm | 0.02673 | 0.02673 | 0.02673 | 0.0 | 3.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.0811 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1040195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040195 -380.53892 -380.53892 -326.04318 48.629367 -455.38477 -571.37412 -380.53892 0 1040200 -380.53949 -380.53949 -114.13131 237.89664 -374.12043 -206.17014 -380.53949 0 1040300 -380.5399 -380.5399 9.1524302 7.4131215 11.034477 9.0096925 -380.5399 0 1040400 -380.53991 -380.53991 2.2280293 3.8109294 2.2866991 0.58645927 -380.53991 0 1040500 -380.53991 -380.53991 1.5784972 1.0577757 -0.13111585 3.8088317 -380.53991 0 1040600 -380.53991 -380.53991 3.2570052 5.7693798 1.8647044 2.1369313 -380.53991 0 1040700 -380.53991 -380.53991 1.1497938 0.32457124 2.1568337 0.96797652 -380.53991 0 1040800 -380.53991 -380.53991 0.28128143 0.77784045 -0.038310177 0.10431402 -380.53991 0 1040900 -380.53991 -380.53991 -0.064689134 -0.067824805 -0.061963693 -0.064278904 -380.53991 0 1041000 -380.53991 -380.53991 -0.0015123777 -0.0030134616 -0.0020632286 0.00053955711 -380.53991 0 1041100 -380.53991 -380.53991 -4.4270287e-07 -3.1089087e-06 1.5368891e-06 2.43911e-07 -380.53991 0 1041200 -380.53991 -380.53991 -7.5633559e-09 7.1973086e-08 2.6291766e-07 -3.5758081e-07 -380.53991 0 1041300 -380.53991 -380.53991 -6.1554939e-09 1.7425642e-09 1.8047964e-09 -2.2013842e-08 -380.53991 0 1041305 -380.53991 -380.53991 5.8994724e-09 6.7579133e-09 5.3830085e-09 5.5574953e-09 -380.53991 0 Loop time of 1.33157 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.538920979 -380.539914095 -380.539914095 Force two-norm initial, final = 0.647632 9.2703e-12 Force max component initial, final = 0.498829 5.89765e-12 Final line search alpha, max atom move = 1 5.89765e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1336 | 1.1336 | 1.1336 | 0.0 | 85.13 Neigh | 0.032239 | 0.032239 | 0.032239 | 0.0 | 2.42 Comm | 0.03927 | 0.03927 | 0.03927 | 0.0 | 2.95 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.10 Other | | 0.1249 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041305 -380.59311 -380.59311 -206.68961 199.43298 -467.32865 -352.17315 -380.59311 0 1041400 -380.59347 -380.59347 -0.38320115 -5.3542369 -3.37598 7.5806135 -380.59347 0 1041500 -380.59348 -380.59348 -0.83660519 -1.1351334 -2.6186505 1.2439683 -380.59348 0 1041600 -380.59348 -380.59348 0.93259399 1.0840917 2.105401 -0.39171078 -380.59348 0 1041700 -380.59348 -380.59348 0.18791715 0.090196403 -0.030897411 0.50445245 -380.59348 0 1041800 -380.59348 -380.59348 0.00307144 0.0025451699 0.0033949073 0.0032742428 -380.59348 0 1041873 -380.59348 -380.59348 0.00061669053 0.0019153503 0.0010799082 -0.0011451869 -380.59348 0 Loop time of 0.677884 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.593105716 -380.593480475 -380.593480475 Force two-norm initial, final = 0.542449 2.18237e-06 Force max component initial, final = 0.407905 1.67117e-06 Final line search alpha, max atom move = 1 1.67117e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57594 | 0.57594 | 0.57594 | 0.0 | 84.96 Neigh | 0.018377 | 0.018377 | 0.018377 | 0.0 | 2.71 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 2.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.06285 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041873 -380.62552 -380.62552 -55.686115 409.42897 -433.00499 -143.48232 -380.62552 0 1041900 -380.62569 -380.62569 15.161586 16.23176 3.6409677 25.612031 -380.62569 0 1042000 -380.6257 -380.6257 0.085932791 -0.25056738 0.19393194 0.31443382 -380.6257 0 1042100 -380.6257 -380.6257 0.81027148 0.24773401 1.1953463 0.98773417 -380.6257 0 1042200 -380.6257 -380.6257 -0.069598511 0.022544537 -0.25046269 0.01912262 -380.6257 0 1042300 -380.6257 -380.6257 -0.00035293275 -0.00031681288 -0.00029025506 -0.00045173032 -380.6257 0 1042400 -380.6257 -380.6257 -1.0635398e-07 -8.9752484e-08 -1.0199975e-07 -1.2730971e-07 -380.6257 0 1042500 -380.6257 -380.6257 2.3337968e-08 2.1425409e-09 1.5157129e-08 5.2714235e-08 -380.6257 0 1042542 -380.6257 -380.6257 -4.2753925e-09 -1.3891656e-08 -7.4520131e-10 1.81068e-09 -380.6257 0 Loop time of 0.819128 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.625520585 -380.625697165 -380.625697165 Force two-norm initial, final = 0.535345 1.33484e-11 Force max component initial, final = 0.377897 1.21191e-11 Final line search alpha, max atom move = 1 1.21191e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70367 | 0.70367 | 0.70367 | 0.0 | 85.91 Neigh | 0.01177 | 0.01177 | 0.01177 | 0.0 | 1.44 Comm | 0.023826 | 0.023826 | 0.023826 | 0.0 | 2.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.0789 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 20 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 : 1042542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042542 -380.63159 -380.63159 87.028516 582.61291 -376.79077 55.263412 -380.63159 0 1042600 -380.63178 -380.63178 -1.5821542 -1.7814457 -1.0668587 -1.8981582 -380.63178 0 1042700 -380.63178 -380.63178 0.82881405 0.24235758 0.69685044 1.5472341 -380.63178 0 1042800 -380.63178 -380.63178 -0.0011248639 -0.00067601541 0.0044760771 -0.0071746534 -380.63178 0 1042823 -380.63178 -380.63178 0.015447457 -0.008823125 0.016106614 0.039058882 -380.63178 0 Loop time of 0.340301 on 1 procs for 281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631587291 -380.631777147 -380.631777147 Force two-norm initial, final = 0.607684 3.78361e-05 Force max component initial, final = 0.508447 3.40888e-05 Final line search alpha, max atom move = 1 3.40888e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29079 | 0.29079 | 0.29079 | 0.0 | 85.45 Neigh | 0.0064116 | 0.0064116 | 0.0064116 | 0.0 | 1.88 Comm | 0.010061 | 0.010061 | 0.010061 | 0.0 | 2.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.11 Other | | 0.03261 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1042823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042823 -380.61026 -380.61026 197.07429 660.15479 -314.58356 245.65163 -380.61026 0 1042900 -380.61059 -380.61059 16.391248 15.079473 14.855505 19.238767 -380.61059 0 1043000 -380.6106 -380.6106 -3.935094 -3.610501 -7.9872165 -0.20756458 -380.6106 0 1043100 -380.6106 -380.6106 -0.4117886 0.55154233 -0.77653011 -1.010378 -380.6106 0 1043200 -380.6106 -380.6106 0.027473998 0.032205519 0.022972976 0.0272435 -380.6106 0 1043300 -380.6106 -380.6106 3.4464577e-05 3.3206916e-05 3.2702354e-05 3.7484462e-05 -380.6106 0 1043400 -380.6106 -380.6106 6.6613532e-08 1.2916669e-07 1.2805124e-08 5.7868784e-08 -380.6106 0 1043500 -380.6106 -380.6106 -1.3462192e-09 -4.0680053e-10 -1.7066816e-09 -1.9251755e-09 -380.6106 0 1043512 -380.6106 -380.6106 -6.6304815e-10 -8.4396034e-10 1.7636042e-09 -2.9087883e-09 -380.6106 0 Loop time of 0.872845 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.610258347 -380.610599729 -380.610599729 Force two-norm initial, final = 0.674538 4.55433e-12 Force max component initial, final = 0.576151 2.53883e-12 Final line search alpha, max atom move = 1 2.53883e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71071 | 0.71071 | 0.71071 | 0.0 | 81.42 Neigh | 0.052889 | 0.052889 | 0.052889 | 0.0 | 6.06 Comm | 0.027543 | 0.027543 | 0.027543 | 0.0 | 3.16 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.10 Other | | 0.08069 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1043512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043512 -380.56216 -380.56216 246.22851 601.43199 -265.89753 403.15107 -380.56216 0 1043600 -380.56276 -380.56276 0.66706829 -0.79838129 1.3250983 1.4744879 -380.56276 0 1043700 -380.56277 -380.56277 -0.27607881 0.41778464 -0.61206367 -0.6339574 -380.56277 0 1043800 -380.56277 -380.56277 -0.28338918 -0.012163463 -0.17601129 -0.66199279 -380.56277 0 1043900 -380.56277 -380.56277 -0.081668513 -0.10326186 -0.070817057 -0.070926622 -380.56277 0 1044000 -380.56277 -380.56277 -1.9876983e-06 1.6447091e-06 -2.3576912e-06 -5.2501127e-06 -380.56277 0 1044100 -380.56277 -380.56277 1.7053863e-08 -1.3280225e-06 6.5734173e-07 7.2184236e-07 -380.56277 0 1044200 -380.56277 -380.56277 -4.9240427e-08 -4.701173e-08 1.724937e-08 -1.1795892e-07 -380.56277 0 1044270 -380.56277 -380.56277 -6.3409853e-11 -9.728283e-10 3.4878562e-09 -2.7052574e-09 -380.56277 0 Loop time of 0.928742 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.562161082 -380.56276826 -380.56276826 Force two-norm initial, final = 0.676581 5.50538e-12 Force max component initial, final = 0.524971 3.04592e-12 Final line search alpha, max atom move = 1 3.04592e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78704 | 0.78704 | 0.78704 | 0.0 | 84.74 Neigh | 0.023467 | 0.023467 | 0.023467 | 0.0 | 2.53 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 2.99 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.10 Other | | 0.08934 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044270 -380.48829 -380.48829 215.6031 405.87156 -258.01073 498.94847 -380.48829 0 1044300 -380.48906 -380.48906 70.343345 13.210934 59.256587 138.56251 -380.48906 0 1044400 -380.48914 -380.48914 -0.65238777 -0.59775666 -3.3963055 2.0368988 -380.48914 0 1044500 -380.48914 -380.48914 -0.05787512 -0.034659957 0.073932585 -0.21289799 -380.48914 0 1044600 -380.48914 -380.48914 0.013165724 0.010598574 0.011102172 0.017796428 -380.48914 0 1044700 -380.48914 -380.48914 2.2769869e-06 -1.5101055e-05 3.7558675e-05 -1.5626659e-05 -380.48914 0 1044710 -380.48914 -380.48914 2.3425785e-06 1.5269377e-05 -1.6944881e-05 8.7032391e-06 -380.48914 0 Loop time of 0.567934 on 1 procs for 440 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 = -380.488290433 -380.489140714 -380.489140714 Force two-norm initial, final = 0.610868 2.27891e-08 Force max component initial, final = 0.435593 1.47996e-08 Final line search alpha, max atom move = 1 1.47996e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46062 | 0.46062 | 0.46062 | 0.0 | 81.10 Neigh | 0.037125 | 0.037125 | 0.037125 | 0.0 | 6.54 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 3.13 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.05176 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 64 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 : 1044710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044710 -380.38947 -380.38947 152.38747 165.10211 -254.5578 546.6181 -380.38947 0 1044800 -380.3905 -380.3905 4.9332436 44.622657 -11.219745 -18.603181 -380.3905 0 1044900 -380.39051 -380.39051 0.91512279 0.23921372 0.78507532 1.7210793 -380.39051 0 1045000 -380.39051 -380.39051 0.35486483 0.59232849 -0.099023341 0.57128934 -380.39051 0 1045100 -380.39051 -380.39051 -0.02208537 -0.064774986 -0.047622894 0.04614177 -380.39051 0 1045200 -380.39051 -380.39051 0.0055021002 0.0076192228 0.0031389314 0.0057481463 -380.39051 0 1045300 -380.39051 -380.39051 3.3569773e-05 4.4223768e-05 2.2593524e-05 3.3892025e-05 -380.39051 0 1045400 -380.39051 -380.39051 2.5640978e-09 -1.119644e-08 4.8322037e-09 1.405653e-08 -380.39051 0 1045464 -380.39051 -380.39051 5.5965152e-08 7.3031792e-08 3.8044995e-08 5.681867e-08 -380.39051 0 Loop time of 0.9265 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389471958 -380.390506741 -380.390506741 Force two-norm initial, final = 0.554334 8.85807e-11 Force max component initial, final = 0.477289 6.37735e-11 Final line search alpha, max atom move = 1 6.37735e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76783 | 0.76783 | 0.76783 | 0.0 | 82.87 Neigh | 0.041415 | 0.041415 | 0.041415 | 0.0 | 4.47 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 3.08 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.08766 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045464 -380.26839 -380.26839 104.22954 -45.532387 -220.00433 578.22534 -380.26839 0 1045500 -380.26961 -380.26961 3.7158593 6.5962986 17.415749 -12.86447 -380.26961 0 1045600 -380.26969 -380.26969 6.0295813 3.1519937 5.688324 9.2484261 -380.26969 0 1045700 -380.2697 -380.2697 -0.37542717 -0.01820511 -0.18842432 -0.91965208 -380.2697 0 1045800 -380.2697 -380.2697 -0.0041806248 -0.0032694489 -0.0098108332 0.00053840759 -380.2697 0 1045900 -380.2697 -380.2697 4.0441118e-06 5.3490414e-06 3.9125541e-06 2.8707398e-06 -380.2697 0 1046000 -380.2697 -380.2697 3.846537e-08 1.4759618e-08 6.2715412e-08 3.7921081e-08 -380.2697 0 1046024 -380.2697 -380.2697 8.2868465e-10 -1.1710026e-09 1.8596991e-09 1.7973575e-09 -380.2697 0 Loop time of 0.693264 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.26839248 -380.269695734 -380.269695734 Force two-norm initial, final = 0.553212 4.3469e-12 Force max component initial, final = 0.504954 1.62444e-12 Final line search alpha, max atom move = 1 1.62444e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5748 | 0.5748 | 0.5748 | 0.0 | 82.91 Neigh | 0.03229 | 0.03229 | 0.03229 | 0.0 | 4.66 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 3.05 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.06428 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1046024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046024 -380.12973 -380.12973 56.800395 -234.42347 -195.0843 599.90895 -380.12973 0 1046100 -380.13148 -380.13148 6.141352 22.351306 24.892556 -28.819806 -380.13148 0 1046200 -380.1315 -380.1315 -3.2031496 -3.7740127 -1.5465343 -4.2889019 -380.1315 0 1046300 -380.1315 -380.1315 0.10774689 0.29397048 0.44518096 -0.41591077 -380.1315 0 1046400 -380.1315 -380.1315 -0.0097350384 -0.029760637 -0.017138161 0.017693683 -380.1315 0 1046500 -380.1315 -380.1315 -3.4923394e-05 -0.00050902942 -0.00014897444 0.00055323367 -380.1315 0 1046600 -380.1315 -380.1315 1.1333782e-05 9.3488635e-06 1.501224e-05 9.6402413e-06 -380.1315 0 1046700 -380.1315 -380.1315 -2.2469538e-09 8.9391959e-10 1.0654535e-08 -1.8289317e-08 -380.1315 0 1046775 -380.1315 -380.1315 5.0739106e-09 4.3381834e-09 3.8486491e-09 7.0348994e-09 -380.1315 0 Loop time of 0.920048 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 = -380.129732544 -380.131500152 -380.131500152 Force two-norm initial, final = 0.602792 8.89687e-12 Force max component initial, final = 0.523948 6.14253e-12 Final line search alpha, max atom move = 1 6.14253e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77293 | 0.77293 | 0.77293 | 0.0 | 84.01 Neigh | 0.032231 | 0.032231 | 0.032231 | 0.0 | 3.50 Comm | 0.027531 | 0.027531 | 0.027531 | 0.0 | 2.99 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.10 Other | | 0.08631 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 57 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 : 1046775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046775 -379.97897 -379.97897 5.173363 -408.52302 -187.58796 611.63106 -379.97897 0 1046800 -379.98109 -379.98109 -198.60105 -277.61253 -216.81911 -101.37153 -379.98109 0 1046900 -379.98142 -379.98142 -2.3748953 -26.808059 0.75451348 18.92886 -379.98142 0 1047000 -379.98142 -379.98142 -2.6228609 -2.648831 -4.8077539 -0.41199778 -379.98142 0 1047100 -379.98142 -379.98142 -0.54123998 -2.1200159 0.36024428 0.13605167 -379.98142 0 1047130 -379.98142 -379.98142 0.15777629 0.1633319 0.18217269 0.12782427 -379.98142 0 Loop time of 0.478507 on 1 procs for 355 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 = -379.978973398 -379.981419706 -379.981419706 Force two-norm initial, final = 0.681694 0.000276591 Force max component initial, final = 0.534239 0.000159138 Final line search alpha, max atom move = 1 0.000159138 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36659 | 0.36659 | 0.36659 | 0.0 | 76.61 Neigh | 0.054767 | 0.054767 | 0.054767 | 0.0 | 11.45 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 3.30 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.09 Other | | 0.04085 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1047130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047130 -379.82283 -379.82283 5.3801733 -449.79377 -144.96054 610.89483 -379.82283 0 1047200 -379.82591 -379.82591 -47.367141 -61.491802 -32.919202 -47.690418 -379.82591 0 1047300 -379.82596 -379.82596 0.049375484 0.52499387 -0.33056053 -0.046306884 -379.82596 0 1047400 -379.82596 -379.82596 -0.0072575445 0.24262325 -0.031173674 -0.23322221 -379.82596 0 1047500 -379.82596 -379.82596 -0.00023773949 0.0045764033 -0.021612431 0.01632281 -379.82596 0 1047600 -379.82596 -379.82596 -0.0004664057 0.0068327534 -0.00072996717 -0.0075020033 -379.82596 0 1047700 -379.82596 -379.82596 -1.2700544e-06 -4.4763607e-06 -2.7489535e-06 3.4151511e-06 -379.82596 0 1047800 -379.82596 -379.82596 5.494013e-07 2.2448332e-06 -6.7953365e-07 8.2904392e-08 -379.82596 0 1047869 -379.82596 -379.82596 3.0564163e-08 1.8813219e-07 9.2867468e-08 -1.8930716e-07 -379.82596 0 Loop time of 0.872867 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.822825026 -379.825958508 -379.825958508 Force two-norm initial, final = 0.698197 2.47677e-10 Force max component initial, final = 0.53365 1.65324e-10 Final line search alpha, max atom move = 1 1.65324e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73481 | 0.73481 | 0.73481 | 0.0 | 84.18 Neigh | 0.029566 | 0.029566 | 0.029566 | 0.0 | 3.39 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 2.97 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.08148 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1047869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047869 -379.86489 -379.86489 -31.360911 -33.987677 108.05529 -168.15035 -379.86489 0 1047900 -379.86506 -379.86506 -14.541457 -18.568521 -10.407961 -14.647888 -379.86506 0 1048000 -379.86507 -379.86507 -0.74998697 -0.87731792 -0.93481613 -0.43782687 -379.86507 0 1048100 -379.86507 -379.86507 -0.034744976 0.030394553 0.16637616 -0.30100564 -379.86507 0 1048200 -379.86507 -379.86507 0.14987253 0.20158128 0.1641007 0.083935618 -379.86507 0 1048300 -379.86507 -379.86507 0.00021014387 0.00071050283 0.00059882895 -0.00067890017 -379.86507 0 1048400 -379.86507 -379.86507 2.0542882e-05 -1.4677393e-05 1.0827799e-05 6.5478242e-05 -379.86507 0 1048457 -379.86507 -379.86507 -2.6098142e-06 2.2272419e-06 -9.6206149e-06 -4.3606965e-07 -379.86507 0 Loop time of 0.682723 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.864886656 -379.865068988 -379.865068988 Force two-norm initial, final = 0.182005 8.66482e-09 Force max component initial, final = 0.14691 8.40444e-09 Final line search alpha, max atom move = 1 8.40444e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58678 | 0.58678 | 0.58678 | 0.0 | 85.95 Neigh | 0.0099404 | 0.0099404 | 0.0099404 | 0.0 | 1.46 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 2.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.10 Other | | 0.0652 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048457 -379.71428 -379.71428 36.49577 -400.40987 -69.400668 579.29785 -379.71428 0 1048500 -379.71729 -379.71729 -2.8429663 -11.892511 -5.0452506 8.4088631 -379.71729 0 1048600 -379.71736 -379.71736 1.7780292 3.3469814 -2.1483814 4.1354877 -379.71736 0 1048700 -379.71737 -379.71737 4.6599116 2.6433116 5.039664 6.296759 -379.71737 0 1048800 -379.71737 -379.71737 -0.078836874 -0.12165293 -0.061668323 -0.053189366 -379.71737 0 1048854 -379.71737 -379.71737 -0.047305224 -0.062282031 -0.06044173 -0.01919191 -379.71737 0 Loop time of 0.51881 on 1 procs for 397 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.714279169 -379.717365478 -379.717365478 Force two-norm initial, final = 0.644061 7.77905e-05 Force max component initial, final = 0.506098 5.4438e-05 Final line search alpha, max atom move = 1 5.4438e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40257 | 0.40257 | 0.40257 | 0.0 | 77.59 Neigh | 0.053409 | 0.053409 | 0.053409 | 0.0 | 10.29 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 3.31 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04514 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1048854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048854 -379.57451 -379.57451 105.20195 -285.00395 8.1029137 592.50688 -379.57451 0 1048900 -379.57788 -379.57788 11.055762 40.92592 -5.6840903 -2.0745433 -379.57788 0 1049000 -379.57805 -379.57805 -14.862508 -14.307897 -21.366122 -8.9135043 -379.57805 0 1049100 -379.57805 -379.57805 0.27408941 1.0163436 1.8858438 -2.0799192 -379.57805 0 1049200 -379.57805 -379.57805 -0.12268722 -1.0637474 -0.42385759 1.1195433 -379.57805 0 1049300 -379.57805 -379.57805 0.0046509211 -0.0034682829 -0.0063233703 0.023744416 -379.57805 0 1049373 -379.57805 -379.57805 -0.00042744683 -6.1288345e-05 -0.00038410157 -0.00083695057 -379.57805 0 Loop time of 0.647353 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.574511262 -379.578048096 -379.578048096 Force two-norm initial, final = 0.60438 1.43739e-06 Force max component initial, final = 0.51773 7.3124e-07 Final line search alpha, max atom move = 1 7.3124e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53474 | 0.53474 | 0.53474 | 0.0 | 82.60 Neigh | 0.035063 | 0.035063 | 0.035063 | 0.0 | 5.42 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 3.00 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05745 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 67 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 : 1049373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049373 -379.45211 -379.45211 170.89919 -171.85908 73.738933 610.81771 -379.45211 0 1049400 -379.45547 -379.45547 -35.922046 -31.136847 -50.793144 -25.836146 -379.45547 0 1049500 -379.45587 -379.45587 3.7155979 -4.0705513 0.42744182 14.789903 -379.45587 0 1049600 -379.45587 -379.45587 -0.50194795 -3.0787835 0.530834 1.0421057 -379.45587 0 1049700 -379.45587 -379.45587 -1.78975 -0.80966826 -2.3819524 -2.1776293 -379.45587 0 1049800 -379.45587 -379.45587 -0.1680428 -0.10652608 -0.1900755 -0.20752683 -379.45587 0 1049900 -379.45587 -379.45587 -0.022053645 -0.018768599 -0.054623583 0.007231247 -379.45587 0 1050000 -379.45587 -379.45587 0.00084912542 -0.0041589202 0.0043178395 0.0023884569 -379.45587 0 1050100 -379.45587 -379.45587 -0.00042200603 -0.00045404426 -0.00044089407 -0.00037107978 -379.45587 0 1050200 -379.45587 -379.45587 4.2882358e-08 -1.666295e-08 1.1530336e-07 3.0006665e-08 -379.45587 0 1050300 -379.45587 -379.45587 3.0359395e-11 1.7889912e-08 -1.3589464e-08 -4.2093704e-09 -379.45587 0 1050348 -379.45587 -379.45587 3.4126907e-09 2.7789736e-09 5.2466324e-09 2.2124662e-09 -379.45587 0 Loop time of 1.15185 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.4521135 -379.455871857 -379.455871857 Force two-norm initial, final = 0.587217 5.68882e-12 Force max component initial, final = 0.533881 4.58703e-12 Final line search alpha, max atom move = 1 4.58703e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96743 | 0.96743 | 0.96743 | 0.0 | 83.99 Neigh | 0.045206 | 0.045206 | 0.045206 | 0.0 | 3.92 Comm | 0.033612 | 0.033612 | 0.033612 | 0.0 | 2.92 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.10 Other | | 0.1042 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 75 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 : 1050348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050348 -379.35409 -379.35409 207.94561 -116.28632 121.72208 618.40107 -379.35409 0 1050400 -379.35743 -379.35743 -26.917863 -51.317492 -72.819643 43.383547 -379.35743 0 1050500 -379.35765 -379.35765 -0.23382934 -0.87087244 2.2640196 -2.0946351 -379.35765 0 1050600 -379.35766 -379.35766 -0.4944731 1.5145936 -1.7063111 -1.2917018 -379.35766 0 1050700 -379.35766 -379.35766 -0.19360823 -0.09660457 -0.42819932 -0.056020788 -379.35766 0 1050800 -379.35766 -379.35766 0.84203301 0.63073008 0.94930795 0.94606101 -379.35766 0 1050900 -379.35766 -379.35766 0.001155269 -0.086328722 0.057158014 0.032636516 -379.35766 0 1051000 -379.35766 -379.35766 0.011444588 0.0083942531 0.0078460173 0.018093495 -379.35766 0 1051100 -379.35766 -379.35766 0.0055095939 0.0093315688 0.003221432 0.0039757809 -379.35766 0 1051200 -379.35766 -379.35766 4.6820921e-08 -2.5222213e-07 -2.5253421e-07 6.4521911e-07 -379.35766 0 1051266 -379.35766 -379.35766 -1.3318192e-08 -5.3039436e-08 1.3799246e-08 -7.1438564e-10 -379.35766 0 Loop time of 1.14219 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354086062 -379.35765722 -379.35765722 Force two-norm initial, final = 0.583297 5.12492e-11 Force max component initial, final = 0.54072 4.64039e-11 Final line search alpha, max atom move = 1 4.64039e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95496 | 0.95496 | 0.95496 | 0.0 | 83.61 Neigh | 0.048479 | 0.048479 | 0.048479 | 0.0 | 4.24 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 2.94 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.09 Other | | 0.1038 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051266 -379.28273 -379.28273 158.79658 -228.96351 145.60123 559.75203 -379.28273 0 1051300 -379.28479 -379.28479 15.435486 44.541546 78.648218 -76.883307 -379.28479 0 1051400 -379.28527 -379.28527 -2.4996323 -10.835317 8.7674341 -5.4310135 -379.28527 0 1051500 -379.28528 -379.28528 1.5181911 1.2524187 1.7626783 1.5394762 -379.28528 0 1051600 -379.28528 -379.28528 -0.14279391 -0.24113696 -0.82226013 0.63501537 -379.28528 0 1051668 -379.28528 -379.28528 -0.1184217 -0.133377 -0.015629781 -0.20625831 -379.28528 0 Loop time of 0.546237 on 1 procs for 402 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 = -379.282733581 -379.285277535 -379.285277535 Force two-norm initial, final = 0.557649 0.000216745 Force max component initial, final = 0.489662 0.000180418 Final line search alpha, max atom move = 1 0.000180418 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41946 | 0.41946 | 0.41946 | 0.0 | 76.79 Neigh | 0.063902 | 0.063902 | 0.063902 | 0.0 | 11.70 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 3.19 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04485 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1051668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051668 -379.23421 -379.23421 69.392197 -367.37984 136.21916 439.33727 -379.23421 0 1051700 -379.23533 -379.23533 -3.8305766 -12.190501 -26.280743 26.979514 -379.23533 0 1051800 -379.23554 -379.23554 1.6536827 5.0621323 1.7315469 -1.832631 -379.23554 0 1051900 -379.23554 -379.23554 -3.316466 -4.6809642 -2.5761641 -2.6922696 -379.23554 0 1052000 -379.23554 -379.23554 0.001143068 0.025046075 -0.0057863655 -0.015830505 -379.23554 0 1052100 -379.23554 -379.23554 0.00017678402 -2.2541442e-06 0.00027739902 0.00025520719 -379.23554 0 1052200 -379.23554 -379.23554 -1.762635e-08 -2.013746e-07 3.054554e-08 1.1795001e-07 -379.23554 0 1052297 -379.23554 -379.23554 -2.6529213e-09 -5.9828945e-09 -5.7773577e-09 3.8014884e-09 -379.23554 0 Loop time of 0.798408 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.234214006 -379.235539743 -379.235539743 Force two-norm initial, final = 0.52068 8.87467e-12 Force max component initial, final = 0.384476 5.23856e-12 Final line search alpha, max atom move = 1 5.23856e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66619 | 0.66619 | 0.66619 | 0.0 | 83.44 Neigh | 0.035992 | 0.035992 | 0.035992 | 0.0 | 4.51 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 2.94 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.07184 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1052297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052297 -379.20669 -379.20669 49.57087 -254.26295 87.254834 315.72072 -379.20669 0 1052300 -379.20674 -379.20674 1.529966 9.8922148 -56.983342 51.681025 -379.20674 0 1052400 -379.20725 -379.20725 2.9192373 18.365939 -2.4598866 -7.1483402 -379.20725 0 1052500 -379.20727 -379.20727 -1.7265391 -7.7063176 4.9642563 -2.437556 -379.20727 0 1052600 -379.20727 -379.20727 1.1694378 0.59543834 -0.67929996 3.592175 -379.20727 0 1052700 -379.20728 -379.20728 0.12161023 -0.41129437 0.11055447 0.66557058 -379.20728 0 1052800 -379.20728 -379.20728 -0.0042398354 -0.12471494 0.019039556 0.092955883 -379.20728 0 1052900 -379.20728 -379.20728 -0.002067296 -0.016168644 -0.00052355924 0.010490315 -379.20728 0 1053000 -379.20728 -379.20728 -0.0014480924 -0.0025070521 -0.0025894634 0.00075223835 -379.20728 0 1053021 -379.20728 -379.20728 6.9081456e-05 0.00058627716 -0.00046304504 8.401225e-05 -379.20728 0 Loop time of 0.996117 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.206691032 -379.20727701 -379.20727701 Force two-norm initial, final = 0.365743 8.87331e-07 Force max component initial, final = 0.276368 5.13381e-07 Final line search alpha, max atom move = 1 5.13381e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78297 | 0.78297 | 0.78297 | 0.0 | 78.60 Neigh | 0.096399 | 0.096399 | 0.096399 | 0.0 | 9.68 Comm | 0.031066 | 0.031066 | 0.031066 | 0.0 | 3.12 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.09 Other | | 0.08462 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 160 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053021 -379.20099 -379.20099 45.498343 -30.978499 14.918635 152.55489 -379.20099 0 1053100 -379.20111 -379.20111 2.1791269 5.0825882 0.97756084 0.47723172 -379.20111 0 1053200 -379.20112 -379.20112 -1.4798954 -6.8234453 -1.7679303 4.1516896 -379.20112 0 1053300 -379.20112 -379.20112 0.15333257 0.94882698 -0.10290633 -0.38592295 -379.20112 0 1053400 -379.20112 -379.20112 0.067194013 0.083636269 0.046481051 0.071464718 -379.20112 0 1053500 -379.20112 -379.20112 0.0011287309 0.00046658504 0.0018598795 0.0010597281 -379.20112 0 1053600 -379.20112 -379.20112 6.1234062e-05 6.9110296e-05 8.8640507e-05 2.5951382e-05 -379.20112 0 1053700 -379.20112 -379.20112 1.1904344e-08 2.1112434e-08 7.4163294e-09 7.1842686e-09 -379.20112 0 1053800 -379.20112 -379.20112 -4.9764139e-09 7.0001415e-10 -1.4352545e-08 -1.276711e-09 -379.20112 0 1053850 -379.20112 -379.20112 -4.9565671e-09 -4.5821507e-09 2.1754281e-09 -1.2462979e-08 -379.20112 0 Loop time of 1.00115 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.200986556 -379.201118775 -379.201118775 Force two-norm initial, final = 0.138324 1.20118e-11 Force max component initial, final = 0.133563 1.09111e-11 Final line search alpha, max atom move = 1 1.09111e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86709 | 0.86709 | 0.86709 | 0.0 | 86.61 Neigh | 0.012972 | 0.012972 | 0.012972 | 0.0 | 1.30 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 2.76 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.10 Other | | 0.09233 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1053850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053850 -379.21697 -379.21697 30.899956 193.6381 -48.008016 -52.930216 -379.21697 0 1053900 -379.21705 -379.21705 -29.345432 -65.229313 -29.164806 6.3578217 -379.21705 0 1054000 -379.21706 -379.21706 1.2912287 4.8523067 -0.45352721 -0.5250933 -379.21706 0 1054100 -379.21706 -379.21706 -0.54192724 0.34120674 -2.5867052 0.61971673 -379.21706 0 1054200 -379.21707 -379.21707 -0.39164199 -0.43685202 0.21853983 -0.95661379 -379.21707 0 1054300 -379.21707 -379.21707 -0.0064059335 0.0037505827 -0.058463454 0.03549507 -379.21707 0 1054400 -379.21707 -379.21707 0.00036302395 -0.00016742132 -0.00024020463 0.0014966978 -379.21707 0 1054500 -379.21707 -379.21707 8.7996405e-06 8.8082587e-05 9.3152971e-05 -0.00015483664 -379.21707 0 1054600 -379.21707 -379.21707 -9.7728983e-09 7.5647895e-07 -6.7000565e-08 -7.1879708e-07 -379.21707 0 1054700 -379.21707 -379.21707 1.5008998e-09 1.1044593e-07 -1.0093462e-08 -9.5849772e-08 -379.21707 0 1054800 -379.21707 -379.21707 1.6927636e-08 3.5136759e-08 9.1178709e-09 6.5282788e-09 -379.21707 0 1054807 -379.21707 -379.21707 -1.5226583e-09 -9.2112965e-10 -1.276051e-09 -2.3707942e-09 -379.21707 0 Loop time of 1.17243 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.21696915 -379.217065533 -379.217065533 Force two-norm initial, final = 0.181796 3.24069e-12 Force max component initial, final = 0.169546 2.07593e-12 Final line search alpha, max atom move = 1 2.07593e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 86.22 Neigh | 0.019293 | 0.019293 | 0.019293 | 0.0 | 1.65 Comm | 0.032899 | 0.032899 | 0.032899 | 0.0 | 2.81 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.09 Other | | 0.108 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054807 -379.25392 -379.25392 -16.958111 340.51354 -101.33709 -290.05078 -379.25392 0 1054900 -379.25455 -379.25455 9.4840147 9.406001 8.44409 10.601953 -379.25455 0 1055000 -379.25456 -379.25456 -2.6668378 -9.636822 -6.0441984 7.6805069 -379.25456 0 1055100 -379.25456 -379.25456 1.458145 3.0292773 2.3891683 -1.0440107 -379.25456 0 1055200 -379.25456 -379.25456 0.69739318 0.56262751 0.56807136 0.96148066 -379.25456 0 1055300 -379.25456 -379.25456 0.17217878 0.33478773 0.13439175 0.047356871 -379.25456 0 1055400 -379.25456 -379.25456 -0.00042061362 0.10526776 -0.047362534 -0.059167064 -379.25456 0 1055500 -379.25456 -379.25456 -0.032082968 -0.024655184 -0.040028185 -0.031565536 -379.25456 0 1055600 -379.25456 -379.25456 -1.8398077e-06 -6.0493999e-05 0.00021744631 -0.00016247173 -379.25456 0 1055700 -379.25456 -379.25456 -6.3908803e-09 -1.1142726e-08 1.0297915e-08 -1.8327831e-08 -379.25456 0 1055800 -379.25456 -379.25456 -1.4337545e-09 -4.5361805e-10 -1.5685023e-09 -2.2791433e-09 -379.25456 0 1055821 -379.25456 -379.25456 1.4796193e-09 -1.3434453e-10 1.3296954e-09 3.2435071e-09 -379.25456 0 Loop time of 1.24503 on 1 procs for 1014 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 = -379.253924128 -379.254562566 -379.254562566 Force two-norm initial, final = 0.404849 4.2049e-12 Force max component initial, final = 0.298144 2.84025e-12 Final line search alpha, max atom move = 1 2.84025e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0615 | 1.0615 | 1.0615 | 0.0 | 85.26 Neigh | 0.035217 | 0.035217 | 0.035217 | 0.0 | 2.83 Comm | 0.035361 | 0.035361 | 0.035361 | 0.0 | 2.84 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.09 Other | | 0.1115 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055821 -379.31234 -379.31234 -122.71372 302.13071 -125.05026 -545.22162 -379.31234 0 1055900 -379.3143 -379.3143 16.09364 -14.149007 21.216488 41.213438 -379.3143 0 1056000 -379.31439 -379.31439 -3.4469866 -7.3562542 -5.8121162 2.8274106 -379.31439 0 1056100 -379.3144 -379.3144 0.21912968 -1.1185205 -1.5475341 3.3234437 -379.3144 0 1056200 -379.3144 -379.3144 -0.10208131 -0.088247405 -0.18129545 -0.036701087 -379.3144 0 1056300 -379.3144 -379.3144 -0.11177937 0.11642098 -0.33685541 -0.11490369 -379.3144 0 1056400 -379.3144 -379.3144 -0.20917766 -0.078918423 -0.32388172 -0.22473285 -379.3144 0 1056500 -379.3144 -379.3144 -0.040623526 -0.036672694 -0.032948554 -0.052249329 -379.3144 0 1056600 -379.3144 -379.3144 -0.00012355761 -0.00021932205 6.0147461e-05 -0.00021149823 -379.3144 0 1056700 -379.3144 -379.3144 -2.9818692e-06 -2.1620743e-06 -3.8181998e-06 -2.9653333e-06 -379.3144 0 1056797 -379.3144 -379.3144 -2.0730678e-08 -2.7990122e-08 -1.304377e-08 -2.1158143e-08 -379.3144 0 Loop time of 1.24861 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.31233852 -379.314399661 -379.314399661 Force two-norm initial, final = 0.564841 3.97755e-11 Force max component initial, final = 0.477314 2.44904e-11 Final line search alpha, max atom move = 1 2.44904e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 82.39 Neigh | 0.073607 | 0.073607 | 0.073607 | 0.0 | 5.90 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 2.93 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.10 Other | | 0.1083 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 127 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 : 1056797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056797 -379.39759 -379.39759 -282.3211 71.098063 -121.97935 -796.082 -379.39759 0 1056800 -379.39789 -379.39789 303.50295 -133.61186 360.20235 683.91836 -379.39789 0 1056900 -379.40201 -379.40201 -17.406823 -29.943517 -14.728204 -7.5487494 -379.40201 0 1057000 -379.40202 -379.40202 0.17245472 0.33435903 -0.20416967 0.3871748 -379.40202 0 1057063 -379.40202 -379.40202 -0.10443007 -0.13223714 -0.15672945 -0.024323609 -379.40202 0 Loop time of 0.399016 on 1 procs for 266 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39759203 -379.402019386 -379.402019386 Force two-norm initial, final = 0.72387 0.000246781 Force max component initial, final = 0.696697 0.000137094 Final line search alpha, max atom move = 1 0.000137094 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 69.32 Neigh | 0.078282 | 0.078282 | 0.078282 | 0.0 | 19.62 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.50 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.09 Other | | 0.02979 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 139 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057063 -379.51555 -379.51555 -327.98361 12.187905 -93.704678 -902.43404 -379.51555 0 1057100 -379.52068 -379.52068 -140.69542 -50.64746 -203.19065 -168.24814 -379.52068 0 1057200 -379.52106 -379.52106 -2.3466579 1.3872564 -2.0827856 -6.3444444 -379.52106 0 1057300 -379.52106 -379.52106 -1.301127 -4.0695646 0.34692686 -0.1807432 -379.52106 0 1057400 -379.52106 -379.52106 -0.067375444 0.76888128 -0.42449969 -0.54650792 -379.52106 0 1057500 -379.52106 -379.52106 0.00011267948 -0.00071357214 -0.00057768196 0.0016292925 -379.52106 0 1057600 -379.52106 -379.52106 6.0302735e-05 0.00010291242 4.8553038e-05 2.944275e-05 -379.52106 0 1057700 -379.52106 -379.52106 -3.0808923e-07 1.6384595e-07 -5.7866309e-07 -5.0945055e-07 -379.52106 0 1057800 -379.52106 -379.52106 -3.1251017e-08 -1.7379828e-08 -5.3697442e-08 -2.2675782e-08 -379.52106 0 1057900 -379.52106 -379.52106 -1.5374331e-08 -6.5473159e-09 -2.2716823e-08 -1.6858853e-08 -379.52106 0 1057913 -379.52106 -379.52106 8.8841044e-10 2.0723117e-09 -2.5455266e-10 8.4747231e-10 -379.52106 0 Loop time of 1.07578 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.515552855 -379.521061298 -379.521061298 Force two-norm initial, final = 0.816157 4.33127e-12 Force max component initial, final = 0.789339 1.81149e-12 Final line search alpha, max atom move = 1 1.81149e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89667 | 0.89667 | 0.89667 | 0.0 | 83.35 Neigh | 0.051815 | 0.051815 | 0.051815 | 0.0 | 4.82 Comm | 0.031462 | 0.031462 | 0.031462 | 0.0 | 2.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.10 Other | | 0.09461 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057913 -379.6613 -379.6613 -256.21415 135.89584 -41.028892 -863.50941 -379.6613 0 1058000 -379.66609 -379.66609 -39.648715 -12.073262 -40.436902 -66.435981 -379.66609 0 1058100 -379.66621 -379.66621 -1.8446309 -4.2348333 -4.7071376 3.4080781 -379.66621 0 1058200 -379.66621 -379.66621 0.41984186 -1.1641479 -0.62173009 3.0454036 -379.66621 0 1058300 -379.66622 -379.66622 0.041067584 -0.59836068 0.20029146 0.52127197 -379.66622 0 1058400 -379.66622 -379.66622 -0.076804191 -0.22757393 0.048492003 -0.051330643 -379.66622 0 1058500 -379.66622 -379.66622 -0.0072098446 -0.021556676 -0.0021190455 0.0020461875 -379.66622 0 1058600 -379.66622 -379.66622 -0.071593276 -0.080665375 -0.083615203 -0.050499251 -379.66622 0 1058700 -379.66622 -379.66622 3.2538029e-05 2.5394018e-05 9.8572791e-05 -2.6352722e-05 -379.66622 0 1058800 -379.66622 -379.66622 1.623528e-07 1.5282851e-07 2.8062464e-07 5.3605248e-08 -379.66622 0 1058900 -379.66622 -379.66622 9.145776e-08 1.0896549e-07 4.1279983e-08 1.241278e-07 -379.66622 0 1058976 -379.66622 -379.66622 1.2924388e-09 1.204657e-09 1.9788137e-09 6.9384579e-10 -379.66622 0 Loop time of 1.32661 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.661301324 -379.666215348 -379.666215348 Force two-norm initial, final = 0.791517 3.37928e-12 Force max component initial, final = 0.754883 1.72932e-12 Final line search alpha, max atom move = 1 1.72932e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 82.12 Neigh | 0.083065 | 0.083065 | 0.083065 | 0.0 | 6.26 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 2.95 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.09 Other | | 0.1136 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1058976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058976 -379.82269 -379.82269 -137.82022 316.56031 28.705037 -758.72601 -379.82269 0 1059000 -379.82609 -379.82609 -38.656698 144.28763 -193.53303 -66.724686 -379.82609 0 1059100 -379.8265 -379.8265 5.891076 -5.1719321 14.379101 8.4660593 -379.8265 0 1059200 -379.82651 -379.82651 -4.1346309 -3.9785259 -0.8169305 -7.6084364 -379.82651 0 1059300 -379.82651 -379.82651 0.50571554 0.77683028 -1.8973287 2.637645 -379.82651 0 1059400 -379.82651 -379.82651 0.039822106 0.040810104 0.031139676 0.047516537 -379.82651 0 1059500 -379.82651 -379.82651 4.327298e-05 -1.4446692e-05 1.6354105e-05 0.00012791153 -379.82651 0 1059600 -379.82651 -379.82651 4.119908e-07 3.4875079e-07 4.7266245e-07 4.1455916e-07 -379.82651 0 1059700 -379.82651 -379.82651 7.9410836e-09 6.2681033e-09 1.0538956e-08 7.0161913e-09 -379.82651 0 1059800 -379.82651 -379.82651 7.6487068e-09 1.2141445e-08 1.5565806e-08 -4.7611305e-09 -379.82651 0 1059825 -379.82651 -379.82651 -2.479364e-09 -4.7764375e-09 -2.4739475e-10 -2.4142597e-09 -379.82651 0 Loop time of 1.0589 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.822685985 -379.826506785 -379.826506785 Force two-norm initial, final = 0.745483 5.41758e-12 Force max component initial, final = 0.663028 4.17202e-12 Final line search alpha, max atom move = 1 4.17202e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89769 | 0.89769 | 0.89769 | 0.0 | 84.78 Neigh | 0.03609 | 0.03609 | 0.03609 | 0.0 | 3.41 Comm | 0.029933 | 0.029933 | 0.029933 | 0.0 | 2.83 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.10 Other | | 0.09395 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 62 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 : 1059825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059825 -379.98682 -379.98682 -30.137639 462.33668 103.22362 -655.97322 -379.98682 0 1059900 -379.98963 -379.98963 4.9235787 9.1743174 -4.5638147 10.160233 -379.98963 0 1060000 -379.98965 -379.98965 -4.2041974 -3.1497734 -5.1552743 -4.3075445 -379.98965 0 1060100 -379.98965 -379.98965 0.30152696 0.57050779 2.2474131 -1.91334 -379.98965 0 1060200 -379.98965 -379.98965 -0.53927629 -0.60725546 -0.42917705 -0.58139637 -379.98965 0 1060300 -379.98965 -379.98965 -0.00099627933 0.0069068666 0.019001648 -0.028897353 -379.98965 0 1060400 -379.98965 -379.98965 -1.9186231e-05 -3.8322963e-05 3.3556776e-06 -2.2591409e-05 -379.98965 0 1060500 -379.98965 -379.98965 -3.3970371e-07 -1.3973427e-06 8.5805043e-07 -4.7981883e-07 -379.98965 0 1060526 -379.98965 -379.98965 -6.5979765e-07 2.0086086e-07 -2.0480539e-06 -1.3219993e-07 -379.98965 0 Loop time of 0.928122 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.986819348 -379.989649346 -379.989649346 Force two-norm initial, final = 0.729402 1.80661e-09 Force max component initial, final = 0.573118 1.78933e-09 Final line search alpha, max atom move = 1 1.78933e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75349 | 0.75349 | 0.75349 | 0.0 | 81.18 Neigh | 0.066365 | 0.066365 | 0.066365 | 0.0 | 7.15 Comm | 0.027569 | 0.027569 | 0.027569 | 0.0 | 2.97 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.07963 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060526 -380.14304 -380.14304 2.6004967 471.21044 156.104 -619.51296 -380.14304 0 1060600 -380.1452 -380.1452 3.6256571 18.864014 6.5401099 -14.527153 -380.1452 0 1060700 -380.14523 -380.14523 5.0031389 5.1902013 3.4413612 6.3778543 -380.14523 0 1060800 -380.14523 -380.14523 1.165115 0.12154921 1.3302211 2.0435749 -380.14523 0 1060900 -380.14523 -380.14523 0.15394363 0.26230101 0.10183247 0.097697413 -380.14523 0 1061000 -380.14523 -380.14523 -0.0016945492 -0.013727254 -0.00082655848 0.0094701644 -380.14523 0 1061100 -380.14523 -380.14523 0.00029831684 0.00024843931 0.00025014805 0.00039636316 -380.14523 0 1061200 -380.14523 -380.14523 -3.4449489e-05 6.3677604e-06 -6.1682838e-05 -4.8033391e-05 -380.14523 0 1061300 -380.14523 -380.14523 4.3724704e-08 2.2208883e-07 5.4193056e-09 -9.6334028e-08 -380.14523 0 1061367 -380.14523 -380.14523 6.432372e-09 1.4918204e-08 1.7738169e-09 2.6050949e-09 -380.14523 0 Loop time of 1.04559 on 1 procs for 841 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.143042135 -380.145230529 -380.145230529 Force two-norm initial, final = 0.71134 1.47086e-11 Force max component initial, final = 0.541225 1.30283e-11 Final line search alpha, max atom move = 1 1.30283e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87181 | 0.87181 | 0.87181 | 0.0 | 83.38 Neigh | 0.050703 | 0.050703 | 0.050703 | 0.0 | 4.85 Comm | 0.030236 | 0.030236 | 0.030236 | 0.0 | 2.89 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.09 Other | | 0.09171 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061367 -380.28497 -380.28497 -56.719642 308.79363 174.23031 -653.18286 -380.28497 0 1061400 -380.28666 -380.28666 -15.544723 -18.013424 -18.828041 -9.7927036 -380.28666 0 1061500 -380.28679 -380.28679 -8.6908176 -10.432805 -6.2367752 -9.4028722 -380.28679 0 1061600 -380.28679 -380.28679 -1.2141779 -0.97933475 -2.0440134 -0.61918558 -380.28679 0 1061700 -380.2868 -380.2868 -0.26131773 -0.45599481 -0.46122096 0.13326259 -380.2868 0 1061800 -380.2868 -380.2868 0.014515691 0.005168548 0.0094201391 0.028958386 -380.2868 0 1061900 -380.2868 -380.2868 -4.0364747e-05 -1.7575186e-05 0.00057576899 -0.00067928804 -380.2868 0 1062000 -380.2868 -380.2868 -2.7678145e-07 -1.9529693e-06 3.6205662e-07 7.6056832e-07 -380.2868 0 1062072 -380.2868 -380.2868 4.4139777e-09 1.0783037e-08 9.543862e-10 1.5045095e-09 -380.2868 0 Loop time of 0.909832 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284973971 -380.28679519 -380.28679519 Force two-norm initial, final = 0.66362 1.70274e-11 Force max component initial, final = 0.570626 9.41731e-12 Final line search alpha, max atom move = 1 9.41731e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76041 | 0.76041 | 0.76041 | 0.0 | 83.58 Neigh | 0.042361 | 0.042361 | 0.042361 | 0.0 | 4.66 Comm | 0.026442 | 0.026442 | 0.026442 | 0.0 | 2.91 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.09 Other | | 0.07961 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1062072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062072 -380.40849 -380.40849 -107.41364 131.64115 205.28204 -659.16411 -380.40849 0 1062100 -380.40979 -380.40979 -7.696619 -68.682161 -11.09255 56.684854 -380.40979 0 1062200 -380.40999 -380.40999 -11.572995 -8.8916272 -16.146117 -9.6812397 -380.40999 0 1062300 -380.40999 -380.40999 3.6135768 3.2157562 3.5705972 4.0543771 -380.40999 0 1062400 -380.40999 -380.40999 -0.50775488 -0.99305505 -1.2625257 0.73231605 -380.40999 0 1062500 -380.40999 -380.40999 0.050276948 0.09057615 0.021373757 0.038880937 -380.40999 0 1062600 -380.40999 -380.40999 0.0066885103 0.048326474 -0.0046064601 -0.023654483 -380.40999 0 1062700 -380.40999 -380.40999 0.0082942554 0.011277431 0.0051421561 0.0084631795 -380.40999 0 1062800 -380.40999 -380.40999 0.00088314253 0.00086485004 0.00088548794 0.0008990896 -380.40999 0 1062900 -380.40999 -380.40999 3.5663776e-08 2.4439784e-08 3.8586635e-08 4.396491e-08 -380.40999 0 1063000 -380.40999 -380.40999 1.1903558e-09 7.517742e-10 1.8283504e-09 9.9094296e-10 -380.40999 0 1063100 -380.40999 -380.40999 -8.8824995e-10 3.6456623e-10 6.1646251e-10 -3.6457786e-09 -380.40999 0 1063133 -380.40999 -380.40999 2.4412518e-09 4.0767584e-09 1.3124589e-09 1.9345379e-09 -380.40999 0 Loop time of 1.36493 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408491991 -380.40999002 -380.40999002 Force two-norm initial, final = 0.624747 4.27267e-12 Force max component initial, final = 0.575819 3.56048e-12 Final line search alpha, max atom move = 1 3.56048e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 83.26 Neigh | 0.068396 | 0.068396 | 0.068396 | 0.0 | 5.01 Comm | 0.039318 | 0.039318 | 0.039318 | 0.0 | 2.88 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.09 Other | | 0.1193 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1063133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063133 -380.50943 -380.50943 -131.12822 -34.11561 243.37599 -602.64503 -380.50943 0 1063200 -380.51057 -380.51057 6.4383568 17.39299 7.1950913 -5.2730114 -380.51057 0 1063300 -380.51062 -380.51062 -0.18145402 -0.93156803 -0.39461821 0.78182418 -380.51062 0 1063400 -380.51062 -380.51062 -0.068222299 -0.1412032 0.065657265 -0.12912096 -380.51062 0 1063500 -380.51062 -380.51062 0.0084027046 0.0071012619 0.0091401808 0.008966671 -380.51062 0 1063520 -380.51062 -380.51062 0.0026680768 0.0075307322 -0.0026334793 0.0031069775 -380.51062 0 Loop time of 0.503343 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.509433124 -380.510618173 -380.510618173 Force two-norm initial, final = 0.576806 8.11176e-06 Force max component initial, final = 0.526401 6.57709e-06 Final line search alpha, max atom move = 1 6.57709e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40832 | 0.40832 | 0.40832 | 0.0 | 81.12 Neigh | 0.036532 | 0.036532 | 0.036532 | 0.0 | 7.26 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 2.98 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.04296 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1063520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063520 -380.58482 -380.58482 -152.81125 -208.5801 260.45725 -510.31089 -380.58482 0 1063600 -380.58569 -380.58569 6.3375173 0.29516872 2.1455104 16.571873 -380.58569 0 1063700 -380.5857 -380.5857 -0.22584548 -0.4332127 0.11315483 -0.35747857 -380.5857 0 1063800 -380.5857 -380.5857 -0.075200711 -0.04799555 -0.092249678 -0.085356906 -380.5857 0 1063900 -380.5857 -380.5857 -0.00089220966 0.017320126 -0.02080255 0.00080579575 -380.5857 0 1064000 -380.5857 -380.5857 -8.3687278e-06 -7.3528636e-06 -8.5365165e-06 -9.2168033e-06 -380.5857 0 1064100 -380.5857 -380.5857 -1.0798846e-08 6.1992301e-08 -6.5026841e-08 -2.9361997e-08 -380.5857 0 1064127 -380.5857 -380.5857 1.1174978e-08 1.6201126e-08 9.8453883e-09 7.4784187e-09 -380.5857 0 Loop time of 0.754213 on 1 procs for 607 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.584818554 -380.585703635 -380.585703635 Force two-norm initial, final = 0.538884 2.01099e-11 Force max component initial, final = 0.445702 1.41495e-11 Final line search alpha, max atom move = 1 1.41495e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6419 | 0.6419 | 0.6419 | 0.0 | 85.11 Neigh | 0.02345 | 0.02345 | 0.02345 | 0.0 | 3.11 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 2.80 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.06694 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1064127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064127 -380.63418 -380.63418 -190.87485 -408.91201 235.56998 -399.28251 -380.63418 0 1064200 -380.63479 -380.63479 3.5611781 5.4598367 -11.699737 16.923435 -380.63479 0 1064300 -380.6348 -380.6348 0.73425741 0.73126255 1.6334552 -0.16194555 -380.6348 0 1064400 -380.6348 -380.6348 0.17261069 0.78838078 -0.57086306 0.30031434 -380.6348 0 1064500 -380.6348 -380.6348 -0.00039292762 -0.00035303789 -0.00061020033 -0.00021554465 -380.6348 0 1064600 -380.6348 -380.6348 2.8080395e-09 -1.1935836e-07 8.1735331e-08 4.6047145e-08 -380.6348 0 1064700 -380.6348 -380.6348 -2.2995191e-08 -1.7168992e-08 -2.621148e-08 -2.5605102e-08 -380.6348 0 1064791 -380.6348 -380.6348 1.0815524e-09 1.8980303e-09 4.3395251e-10 9.1267431e-10 -380.6348 0 Loop time of 0.839142 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634179737 -380.634803075 -380.634803075 Force two-norm initial, final = 0.5443 3.61103e-12 Force max component initial, final = 0.357098 1.65766e-12 Final line search alpha, max atom move = 1 1.65766e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70167 | 0.70167 | 0.70167 | 0.0 | 83.62 Neigh | 0.039183 | 0.039183 | 0.039183 | 0.0 | 4.67 Comm | 0.024176 | 0.024176 | 0.024176 | 0.0 | 2.88 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.0732 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1064791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064791 -380.65905 -380.65905 -194.77998 -543.98214 213.52019 -253.878 -380.65905 0 1064800 -380.65932 -380.65932 21.789951 19.304618 25.11091 20.954324 -380.65932 0 1064900 -380.65942 -380.65942 7.1288484 4.2980683 7.0546074 10.03387 -380.65942 0 1065000 -380.65942 -380.65942 2.0811834 2.1570541 1.1429635 2.9435327 -380.65942 0 1065100 -380.65942 -380.65942 -0.56968153 0.10799472 -1.8361322 0.01909289 -380.65942 0 1065200 -380.65942 -380.65942 0.47657876 1.0485845 0.46270818 -0.081556421 -380.65942 0 1065300 -380.65942 -380.65942 -0.080188828 0.037963066 -0.11286529 -0.16566426 -380.65942 0 1065400 -380.65942 -380.65942 0.00011513695 0.016082305 -0.0047431309 -0.010993763 -380.65942 0 1065500 -380.65942 -380.65942 6.5032292e-05 -0.0038335527 0.0056303184 -0.0016016688 -380.65942 0 1065600 -380.65942 -380.65942 -1.3565425e-05 -1.9713238e-05 -9.9713075e-06 -1.1011729e-05 -380.65942 0 1065700 -380.65942 -380.65942 -4.0559136e-09 -1.5294612e-08 3.8835738e-09 -7.5670244e-10 -380.65942 0 1065722 -380.65942 -380.65942 -2.1880221e-08 -1.9327089e-08 -2.2802317e-08 -2.3511259e-08 -380.65942 0 Loop time of 1.14297 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.659054512 -380.659418886 -380.659418886 Force two-norm initial, final = 0.558787 3.34471e-11 Force max component initial, final = 0.474984 2.0528e-11 Final line search alpha, max atom move = 1 2.0528e-11 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98411 | 0.98411 | 0.98411 | 0.0 | 86.10 Neigh | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.11 Comm | 0.031575 | 0.031575 | 0.031575 | 0.0 | 2.76 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.09 Other | | 0.1019 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065722 -380.66018 -380.66018 -122.08377 -531.12524 237.52659 -72.652653 -380.66018 0 1065800 -380.66034 -380.66034 1.7118324 -2.5119476 1.3452746 6.3021702 -380.66034 0 1065900 -380.66034 -380.66034 -0.31658525 0.65695835 -0.43045962 -1.1762545 -380.66034 0 1066000 -380.66034 -380.66034 -0.047304878 -0.051895115 -0.17886795 0.088848428 -380.66034 0 1066100 -380.66034 -380.66034 -0.015616221 -0.1665893 0.12410956 -0.0043689187 -380.66034 0 1066200 -380.66034 -380.66034 -0.0014429585 -0.001112154 -0.0014044174 -0.001812304 -380.66034 0 1066300 -380.66034 -380.66034 -3.4258303e-06 -3.7053616e-05 -9.8728034e-06 3.6648928e-05 -380.66034 0 1066400 -380.66034 -380.66034 -1.9641068e-07 -1.2774333e-07 -2.0278424e-07 -2.5870448e-07 -380.66034 0 1066500 -380.66034 -380.66034 3.0335444e-08 5.024401e-08 2.6918287e-08 1.3844036e-08 -380.66034 0 1066544 -380.66034 -380.66034 -1.4516211e-09 -3.9259579e-09 2.727551e-09 -3.1564563e-09 -380.66034 0 Loop time of 0.97466 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.660179475 -380.660343679 -380.660343679 Force two-norm initial, final = 0.512658 8.19292e-12 Force max component initial, final = 0.463693 3.4284e-12 Final line search alpha, max atom move = 1 3.4284e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84828 | 0.84828 | 0.84828 | 0.0 | 87.03 Neigh | 0.011008 | 0.011008 | 0.011008 | 0.0 | 1.13 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 2.74 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.10 Other | | 0.08754 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066544 -380.63763 -380.63763 -3.7110778 -399.9765 281.23734 107.60593 -380.63763 0 1066600 -380.63775 -380.63775 -0.94732981 0.9436778 1.4702029 -5.2558701 -380.63775 0 1066700 -380.63775 -380.63775 -0.6553248 -1.8383885 -0.083270789 -0.044315149 -380.63775 0 1066800 -380.63775 -380.63775 -0.085913966 -0.12490638 -0.094340774 -0.038494743 -380.63775 0 1066900 -380.63775 -380.63775 -0.0024418932 0.021907011 -0.027525416 -0.0017072746 -380.63775 0 1067000 -380.63775 -380.63775 -0.0019399945 0.00035636513 -0.0034853296 -0.0026910189 -380.63775 0 1067100 -380.63775 -380.63775 1.9521304e-06 -1.5285668e-05 2.0558619e-05 5.8343944e-07 -380.63775 0 1067200 -380.63775 -380.63775 4.2401592e-09 -1.1397103e-07 -2.6396386e-07 3.9065538e-07 -380.63775 0 1067300 -380.63775 -380.63775 1.2847382e-08 1.7974853e-08 7.3879499e-09 1.3179344e-08 -380.63775 0 1067329 -380.63775 -380.63775 3.0287543e-08 4.334557e-08 2.1435272e-08 2.6081787e-08 -380.63775 0 Loop time of 0.924043 on 1 procs for 785 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 = -380.637633201 -380.637747332 -380.637747332 Force two-norm initial, final = 0.437307 4.81367e-11 Force max component initial, final = 0.349165 3.78503e-11 Final line search alpha, max atom move = 1 3.78503e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80973 | 0.80973 | 0.80973 | 0.0 | 87.63 Neigh | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 0.52 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.70 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.10 Other | | 0.0834 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067329 -380.59283 -380.59283 130.46257 -220.07163 323.89009 287.56926 -380.59283 0 1067400 -380.59306 -380.59306 5.3127151 6.3989152 5.504569 4.0346611 -380.59306 0 1067500 -380.59307 -380.59307 0.30438438 0.44417671 0.20371803 0.26525839 -380.59307 0 1067600 -380.59307 -380.59307 -0.10647977 -0.0088387362 -0.088797393 -0.22180318 -380.59307 0 1067700 -380.59307 -380.59307 -0.043454929 0.048945682 -0.077049838 -0.10226063 -380.59307 0 1067800 -380.59307 -380.59307 -5.0704297e-05 4.0598161e-05 0.00033153425 -0.0005242453 -380.59307 0 1067900 -380.59307 -380.59307 4.5199738e-07 9.8198429e-07 4.5053073e-06 -4.1312995e-06 -380.59307 0 1067975 -380.59307 -380.59307 4.3118062e-08 2.8969206e-08 5.4453508e-08 4.5931473e-08 -380.59307 0 Loop time of 0.787067 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 = -380.59283115 -380.593067033 -380.593067033 Force two-norm initial, final = 0.425957 7.08123e-11 Force max component initial, final = 0.282743 4.75304e-11 Final line search alpha, max atom move = 1 4.75304e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67821 | 0.67821 | 0.67821 | 0.0 | 86.17 Neigh | 0.015174 | 0.015174 | 0.015174 | 0.0 | 1.93 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 2.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.07115 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1067975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067975 -380.53072 -380.53072 245.90252 -83.399092 340.01301 481.09365 -380.53072 0 1068000 -380.53133 -380.53133 -12.255053 16.649322 -25.955154 -27.459327 -380.53133 0 1068100 -380.53139 -380.53139 0.93581029 1.5051922 2.0745735 -0.77233484 -380.53139 0 1068200 -380.53139 -380.53139 -0.012508525 -0.015960845 0.00397601 -0.02554074 -380.53139 0 1068300 -380.53139 -380.53139 -0.0066961115 -0.0064841723 -0.0063681723 -0.0072359898 -380.53139 0 1068400 -380.53139 -380.53139 -2.9866937e-08 -7.4263947e-08 3.3703829e-08 -4.9040693e-08 -380.53139 0 1068477 -380.53139 -380.53139 9.2230988e-09 1.0868488e-08 7.027595e-09 9.7732137e-09 -380.53139 0 Loop time of 0.626338 on 1 procs for 502 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.530723986 -380.531391825 -380.531391825 Force two-norm initial, final = 0.525869 1.53852e-11 Force max component initial, final = 0.42001 9.49153e-12 Final line search alpha, max atom move = 1 9.49153e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52592 | 0.52592 | 0.52592 | 0.0 | 83.97 Neigh | 0.026496 | 0.026496 | 0.026496 | 0.0 | 4.23 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 2.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05526 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 45 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 : 1068477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068477 -380.4601 -380.4601 275.65346 -103.70927 309.25548 621.41416 -380.4601 0 1068500 -380.46121 -380.46121 -10.979511 -20.920318 12.476165 -24.49438 -380.46121 0 1068600 -380.46137 -380.46137 0.66891747 0.88194597 1.8327114 -0.70790497 -380.46137 0 1068700 -380.46137 -380.46137 0.12280989 0.13692096 0.1302556 0.1012531 -380.46137 0 1068800 -380.46137 -380.46137 0.00078216716 0.0036083705 0.001814567 -0.003076436 -380.46137 0 1068900 -380.46137 -380.46137 -3.1409258e-06 -2.3807715e-06 -2.5099013e-06 -4.5321048e-06 -380.46137 0 1069000 -380.46137 -380.46137 -1.9717001e-08 -2.1007562e-08 1.221815e-08 -5.0361592e-08 -380.46137 0 1069100 -380.46137 -380.46137 -2.2540222e-09 -2.4660631e-09 -6.2048738e-09 1.9088704e-09 -380.46137 0 1069147 -380.46137 -380.46137 -2.606958e-10 -7.5390336e-10 8.1366208e-10 -8.418461e-10 -380.46137 0 Loop time of 0.808655 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.460098117 -380.461368826 -380.461368826 Force two-norm initial, final = 0.62398 2.48967e-12 Force max component initial, final = 0.5426 7.35025e-13 Final line search alpha, max atom move = 1 7.35025e-13 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68557 | 0.68557 | 0.68557 | 0.0 | 84.78 Neigh | 0.028512 | 0.028512 | 0.028512 | 0.0 | 3.53 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 2.83 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.10 Other | | 0.07076 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1069147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069147 -380.39025 -380.39025 220.46004 -219.0922 255.96031 624.51201 -380.39025 0 1069200 -380.39163 -380.39163 -1.0266504 -2.9750592 -1.8339107 1.7290188 -380.39163 0 1069300 -380.39164 -380.39164 -2.0007206 -4.196594 -1.9781793 0.17261146 -380.39164 0 1069400 -380.39165 -380.39165 -3.8087002 -6.0232045 -3.0255631 -2.3773329 -380.39165 0 1069500 -380.39165 -380.39165 0.068217563 -0.26173559 3.5301397 -3.0637514 -380.39165 0 1069600 -380.39165 -380.39165 -0.079839544 -0.069443151 -0.11369263 -0.056382854 -380.39165 0 1069700 -380.39165 -380.39165 -0.00043931407 0.0052207744 0.00093399622 -0.0074727128 -380.39165 0 1069800 -380.39165 -380.39165 0.00056876161 0.0010968407 0.00039594479 0.00021349937 -380.39165 0 1069900 -380.39165 -380.39165 1.7560585e-07 -2.6427433e-06 2.1112661e-06 1.0582947e-06 -380.39165 0 1070000 -380.39165 -380.39165 3.8894439e-09 -9.3821963e-11 1.7567479e-09 1.0005406e-08 -380.39165 0 1070019 -380.39165 -380.39165 1.825246e-08 1.2789127e-08 1.1553639e-08 3.0414613e-08 -380.39165 0 Loop time of 1.02981 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 = -380.390247684 -380.391651117 -380.391651117 Force two-norm initial, final = 0.631677 3.06196e-11 Force max component initial, final = 0.545406 2.65587e-11 Final line search alpha, max atom move = 1 2.65587e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88887 | 0.88887 | 0.88887 | 0.0 | 86.31 Neigh | 0.018399 | 0.018399 | 0.018399 | 0.0 | 1.79 Comm | 0.028636 | 0.028636 | 0.028636 | 0.0 | 2.78 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.10 Other | | 0.09265 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 34 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 : 1070019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070019 -380.32779 -380.32779 96.815979 -399.3891 187.92667 501.91036 -380.32779 0 1070100 -380.32873 -380.32873 -13.515472 -10.362578 -26.951405 -3.2324328 -380.32873 0 1070200 -380.32875 -380.32875 0.97413722 1.3558446 1.2572505 0.30931654 -380.32875 0 1070300 -380.32875 -380.32875 -0.0059937477 0.0099422607 0.00083503012 -0.028758534 -380.32875 0 1070400 -380.32875 -380.32875 0.0014615609 0.0014756136 0.0014905434 0.0014185257 -380.32875 0 1070500 -380.32875 -380.32875 -3.4587375e-06 3.1338877e-06 -9.6827268e-06 -3.8273734e-06 -380.32875 0 1070600 -380.32875 -380.32875 -5.9764159e-10 -1.32013e-09 -1.1708518e-09 6.9805698e-10 -380.32875 0 1070612 -380.32875 -380.32875 8.9643501e-09 3.8517394e-09 5.1125478e-09 1.7928763e-08 -380.32875 0 Loop time of 0.738142 on 1 procs for 593 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 = -380.327787658 -380.328749823 -380.328749823 Force two-norm initial, final = 0.591763 1.6746e-11 Force max component initial, final = 0.438403 1.56574e-11 Final line search alpha, max atom move = 1 1.56574e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60648 | 0.60648 | 0.60648 | 0.0 | 82.16 Neigh | 0.045281 | 0.045281 | 0.045281 | 0.0 | 6.13 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 2.96 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.10 Other | | 0.06365 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070612 -380.27803 -380.27803 17.803104 -408.13877 116.35299 345.19509 -380.27803 0 1070700 -380.2785 -380.2785 0.28696398 3.0308165 -0.01413299 -2.1557916 -380.2785 0 1070800 -380.27851 -380.27851 -4.8507607 -6.8842046 -5.1686064 -2.499471 -380.27851 0 1070900 -380.27851 -380.27851 2.5132034 2.413968 1.7109731 3.4146692 -380.27851 0 1071000 -380.27851 -380.27851 -0.18018494 -0.20467089 -0.1528298 -0.18305413 -380.27851 0 1071100 -380.27851 -380.27851 -0.048824114 -0.092240197 -0.063573766 0.0093416205 -380.27851 0 1071200 -380.27851 -380.27851 -0.0009859171 -0.013227697 0.015489894 -0.0052199479 -380.27851 0 1071300 -380.27851 -380.27851 -5.248609e-05 -0.00025292993 -0.0001821999 0.00027767156 -380.27851 0 1071400 -380.27851 -380.27851 -3.3084506e-09 1.0323188e-06 9.9090848e-07 -2.0331526e-06 -380.27851 0 1071500 -380.27851 -380.27851 2.4354538e-09 7.1061214e-09 -5.2383881e-09 5.4386281e-09 -380.27851 0 1071554 -380.27851 -380.27851 -1.9652767e-09 -1.7811804e-09 1.4078191e-09 -5.5224689e-09 -380.27851 0 Loop time of 1.1941 on 1 procs for 942 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278030297 -380.278506326 -380.278506326 Force two-norm initial, final = 0.482158 5.48926e-12 Force max component initial, final = 0.356524 4.82326e-12 Final line search alpha, max atom move = 1 4.82326e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 84.53 Neigh | 0.040854 | 0.040854 | 0.040854 | 0.0 | 3.42 Comm | 0.034184 | 0.034184 | 0.034184 | 0.0 | 2.86 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.09 Other | | 0.1084 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 69 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 : 1071554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071554 -380.24776 -380.24776 -12.146283 -245.69778 43.623092 165.63584 -380.24776 0 1071600 -380.24788 -380.24788 -28.629319 -6.607647 -26.908093 -52.372215 -380.24788 0 1071700 -380.24789 -380.24789 -1.2705343 3.4384962 -7.0267062 -0.22339292 -380.24789 0 1071800 -380.24789 -380.24789 0.22757374 0.16023094 0.26703914 0.25545113 -380.24789 0 1071900 -380.24789 -380.24789 0.00012018101 0.0025255465 0.000988618 -0.0031536215 -380.24789 0 1072000 -380.24789 -380.24789 -1.449184e-09 1.6993721e-09 9.8972015e-09 -1.5944126e-08 -380.24789 0 1072084 -380.24789 -380.24789 4.1261905e-09 -3.8962589e-09 -1.8713432e-09 1.8146174e-08 -380.24789 0 Loop time of 0.656325 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.247759747 -380.247887748 -380.247887748 Force two-norm initial, final = 0.263522 1.66328e-11 Force max component initial, final = 0.214632 1.58502e-11 Final line search alpha, max atom move = 1 1.58502e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5528 | 0.5528 | 0.5528 | 0.0 | 84.23 Neigh | 0.025193 | 0.025193 | 0.025193 | 0.0 | 3.84 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 2.86 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.09 Other | | 0.05883 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072084 -380.24147 -380.24147 -35.770841 -33.67225 -34.07813 -39.562143 -380.24147 0 1072100 -380.24149 -380.24149 -2.9904199 -6.6617309 -16.270417 13.960888 -380.24149 0 1072200 -380.2415 -380.2415 0.91875737 -0.98213565 1.0440929 2.6943149 -380.2415 0 1072300 -380.2415 -380.2415 0.79452725 0.59243349 2.4456445 -0.65449621 -380.2415 0 1072400 -380.2415 -380.2415 0.62446411 1.9312881 0.065629976 -0.12352579 -380.2415 0 1072500 -380.2415 -380.2415 -0.013235338 -0.0045429954 -0.0076266474 -0.027536372 -380.2415 0 1072600 -380.2415 -380.2415 4.6256276e-07 9.8255879e-06 -1.2115744e-05 3.6778443e-06 -380.2415 0 1072700 -380.2415 -380.2415 -8.6694361e-09 -4.0878645e-08 -2.8250574e-08 4.312091e-08 -380.2415 0 1072775 -380.2415 -380.2415 2.6685796e-09 2.7441372e-09 4.6936429e-09 5.6795878e-10 -380.2415 0 Loop time of 0.817708 on 1 procs for 691 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 = -380.24146997 -380.241501652 -380.241501652 Force two-norm initial, final = 0.0567408 8.04966e-12 Force max component initial, final = 0.0345599 4.10007e-12 Final line search alpha, max atom move = 1 4.10007e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70979 | 0.70979 | 0.70979 | 0.0 | 86.80 Neigh | 0.008822 | 0.008822 | 0.008822 | 0.0 | 1.08 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 2.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.07507 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1072775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072775 -380.25935 -380.25935 -59.018796 170.59035 -110.29345 -237.35328 -380.25935 0 1072800 -380.25957 -380.25957 5.583313 -10.819833 25.611602 1.9581699 -380.25957 0 1072900 -380.25959 -380.25959 0.080752814 0.26228372 -2.0836281 2.0636028 -380.25959 0 1073000 -380.25959 -380.25959 0.42435417 0.46042528 1.8479986 -1.0353614 -380.25959 0 1073100 -380.2596 -380.2596 -0.067286605 0.34186312 -0.16321689 -0.38050604 -380.2596 0 1073200 -380.2596 -380.2596 0.00086593481 -0.0056378786 2.7958118e-06 0.0082328872 -380.2596 0 1073300 -380.2596 -380.2596 0.0060152112 0.0067788585 0.0057879257 0.0054788493 -380.2596 0 1073400 -380.2596 -380.2596 -2.2058617e-05 -2.2884067e-05 -1.9400518e-05 -2.3891265e-05 -380.2596 0 1073478 -380.2596 -380.2596 -1.705411e-10 7.3800967e-09 6.0765116e-09 -1.3968232e-08 -380.2596 0 Loop time of 0.846918 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.259348968 -380.259595182 -380.259595182 Force two-norm initial, final = 0.277031 2.11135e-11 Force max component initial, final = 0.207336 1.22025e-11 Final line search alpha, max atom move = 1 1.22025e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72575 | 0.72575 | 0.72575 | 0.0 | 85.69 Neigh | 0.02013 | 0.02013 | 0.02013 | 0.0 | 2.38 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.09 Other | | 0.0762 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073478 -380.29784 -380.29784 -102.54888 288.88937 -184.02341 -412.5126 -380.29784 0 1073500 -380.29846 -380.29846 -35.255227 -79.587772 55.587926 -81.765835 -380.29846 0 1073600 -380.29854 -380.29854 1.1955256 2.388973 1.9169951 -0.71939125 -380.29854 0 1073700 -380.29854 -380.29854 1.0490222 0.022836484 0.5641577 2.5600724 -380.29854 0 1073800 -380.29854 -380.29854 0.37132585 0.92356498 0.29501456 -0.10460199 -380.29854 0 1073900 -380.29854 -380.29854 0.1756941 0.088539636 0.24898444 0.18955823 -380.29854 0 1074000 -380.29854 -380.29854 0.0013337644 -0.0071173032 0.0081451984 0.0029733981 -380.29854 0 1074100 -380.29854 -380.29854 -1.3327033e-05 -4.796258e-05 9.8480533e-06 -1.866571e-06 -380.29854 0 1074173 -380.29854 -380.29854 3.4964435e-07 2.9117815e-06 -7.102757e-06 5.2399086e-06 -380.29854 0 Loop time of 0.859074 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.297844633 -380.298542934 -380.298542934 Force two-norm initial, final = 0.475208 1.81596e-08 Force max component initial, final = 0.360323 6.20398e-09 Final line search alpha, max atom move = 1 6.20398e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72264 | 0.72264 | 0.72264 | 0.0 | 84.12 Neigh | 0.033764 | 0.033764 | 0.033764 | 0.0 | 3.93 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 2.90 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07678 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074173 -380.35235 -380.35235 -206.3296 211.3704 -259.67881 -570.68038 -380.35235 0 1074200 -380.35348 -380.35348 -28.900327 53.427836 -9.2036281 -130.92519 -380.35348 0 1074300 -380.35364 -380.35364 -17.285682 -8.5136615 -22.919291 -20.424093 -380.35364 0 1074400 -380.35364 -380.35364 0.0040623781 -0.019892949 -0.0024364618 0.034516545 -380.35364 0 1074500 -380.35364 -380.35364 -0.00016585067 -0.00099808296 -0.00014773621 0.00064826716 -380.35364 0 1074600 -380.35364 -380.35364 3.6186897e-08 -2.0858559e-07 -1.9617766e-07 5.1332395e-07 -380.35364 0 1074700 -380.35364 -380.35364 -1.0444079e-08 -7.9857253e-09 -4.9304669e-09 -1.8416045e-08 -380.35364 0 1074745 -380.35364 -380.35364 2.107982e-08 2.3785933e-08 2.204771e-08 1.7405818e-08 -380.35364 0 Loop time of 0.741995 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 = -380.352351082 -380.353639612 -380.353639612 Force two-norm initial, final = 0.588856 3.21968e-11 Force max component initial, final = 0.498431 2.07674e-11 Final line search alpha, max atom move = 1 2.07674e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59825 | 0.59825 | 0.59825 | 0.0 | 80.63 Neigh | 0.055664 | 0.055664 | 0.055664 | 0.0 | 7.50 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 3.05 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06463 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 94 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 : 1074745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074745 -380.41793 -380.41793 -273.5146 130.72758 -325.76484 -625.50654 -380.41793 0 1074800 -380.41925 -380.41925 48.603032 16.429048 34.997402 94.382645 -380.41925 0 1074900 -380.41935 -380.41935 -1.8843741 0.59566339 16.113301 -22.362086 -380.41935 0 1075000 -380.41937 -380.41937 5.0751338 2.3099396 -0.61998181 13.535444 -380.41937 0 1075100 -380.41938 -380.41938 -0.33622401 -0.3005234 -0.23479035 -0.47335826 -380.41938 0 1075200 -380.41938 -380.41938 -0.11055289 -0.38207394 0.087946127 -0.037530859 -380.41938 0 1075300 -380.41938 -380.41938 -0.001379112 -0.0048560434 0.0025463312 -0.0018276238 -380.41938 0 1075400 -380.41938 -380.41938 -0.0001522353 -7.9244421e-05 -0.00026576783 -0.00011169365 -380.41938 0 1075500 -380.41938 -380.41938 1.9491718e-08 1.8252388e-05 2.4632962e-05 -4.2826875e-05 -380.41938 0 1075513 -380.41938 -380.41938 -7.6993486e-07 -7.3129774e-07 -7.8956804e-07 -7.889388e-07 -380.41938 0 Loop time of 1.07847 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417927528 -380.419375916 -380.419375916 Force two-norm initial, final = 0.638466 1.16873e-09 Force max component initial, final = 0.546221 6.89411e-10 Final line search alpha, max atom move = 1 6.89411e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79473 | 0.79473 | 0.79473 | 0.0 | 73.69 Neigh | 0.16013 | 0.16013 | 0.16013 | 0.0 | 14.85 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 3.34 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.09 Other | | 0.0865 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 270 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 : 1075513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075513 -380.48537 -380.48537 -257.65874 128.47858 -380.89284 -520.56196 -380.48537 0 1075600 -380.48625 -380.48625 -7.044302 -15.425237 30.221866 -35.929535 -380.48625 0 1075700 -380.48628 -380.48628 0.55367428 0.55859266 0.55025089 0.55217929 -380.48628 0 1075800 -380.48628 -380.48628 2.8843806 3.9663521 1.0380506 3.648739 -380.48628 0 1075900 -380.48628 -380.48628 1.5981094 1.1698433 0.12704986 3.4974349 -380.48628 0 1076000 -380.48628 -380.48628 0.39003824 0.093740748 0.81850298 0.257871 -380.48628 0 1076100 -380.48628 -380.48628 0.047845013 0.076928665 -0.010003625 0.07661 -380.48628 0 1076200 -380.48628 -380.48628 0.050327524 -0.063266189 0.11958098 0.094667786 -380.48628 0 1076300 -380.48628 -380.48628 0.00071316284 0.00084040666 0.0019682635 -0.00066918163 -380.48628 0 1076400 -380.48628 -380.48628 5.1955499e-06 -1.9210681e-05 4.994162e-05 -1.514429e-05 -380.48628 0 1076500 -380.48628 -380.48628 -1.5345296e-08 4.8991237e-08 1.1975791e-08 -1.0700292e-07 -380.48628 0 1076600 -380.48628 -380.48628 1.0304675e-09 2.0493189e-09 -2.5749059e-09 3.6169895e-09 -380.48628 0 1076612 -380.48628 -380.48628 -1.8649261e-10 -1.3063905e-09 3.3370327e-09 -2.59012e-09 -380.48628 0 Loop time of 1.34731 on 1 procs for 1099 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485368177 -380.486278805 -380.486278805 Force two-norm initial, final = 0.582692 4.83456e-12 Force max component initial, final = 0.454483 2.91341e-12 Final line search alpha, max atom move = 1 2.91341e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 84.36 Neigh | 0.048349 | 0.048349 | 0.048349 | 0.0 | 3.59 Comm | 0.038825 | 0.038825 | 0.038825 | 0.0 | 2.88 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.10 Other | | 0.122 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076612 -380.5424 -380.5424 -146.58367 259.63963 -394.96949 -304.42116 -380.5424 0 1076700 -380.54272 -380.54272 -0.23756541 1.1372007 -3.0516823 1.2017854 -380.54272 0 1076800 -380.54273 -380.54273 4.8583984 4.7555229 4.6287459 5.1909265 -380.54273 0 1076900 -380.54273 -380.54273 0.92802785 1.027442 0.091509658 1.6651319 -380.54273 0 1077000 -380.54273 -380.54273 -0.32496029 -0.53330616 -0.15747141 -0.28410331 -380.54273 0 1077100 -380.54273 -380.54273 0.014062878 0.007484941 0.015119256 0.019584437 -380.54273 0 1077200 -380.54273 -380.54273 -0.0075152228 -0.0042067334 -0.011338904 -0.0070000305 -380.54273 0 1077300 -380.54273 -380.54273 0.00021215115 0.00023332003 0.00012804262 0.0002750908 -380.54273 0 1077400 -380.54273 -380.54273 1.4845519e-08 9.3460079e-08 -3.8311551e-08 -1.0611972e-08 -380.54273 0 1077433 -380.54273 -380.54273 1.304759e-08 -9.5656664e-08 1.440376e-07 -9.2381683e-09 -380.54273 0 Loop time of 0.990566 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.542404153 -380.542726695 -380.542726695 Force two-norm initial, final = 0.493356 1.52585e-10 Force max component initial, final = 0.344772 1.2575e-10 Final line search alpha, max atom move = 1 1.2575e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85303 | 0.85303 | 0.85303 | 0.0 | 86.12 Neigh | 0.015006 | 0.015006 | 0.015006 | 0.0 | 1.51 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 2.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.10 Other | | 0.09322 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077433 -380.57901 -380.57901 -5.5068288 448.14514 -364.42355 -100.24208 -380.57901 0 1077500 -380.57915 -380.57915 1.7124187 3.7622371 2.3329807 -0.95796176 -380.57915 0 1077600 -380.57916 -380.57916 -0.18310026 -0.3805468 -0.41388585 0.24513188 -380.57916 0 1077700 -380.57916 -380.57916 -0.086423728 0.00075132821 0.080259205 -0.34028172 -380.57916 0 1077800 -380.57916 -380.57916 0.11194181 -0.32701303 0.59124751 0.07159096 -380.57916 0 1077894 -380.57916 -380.57916 -2.7009043e-05 -0.00085107793 0.00083459036 -6.453956e-05 -380.57916 0 Loop time of 0.546993 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.579007883 -380.579156647 -380.579156647 Force two-norm initial, final = 0.511934 1.04687e-06 Force max component initial, final = 0.391151 7.42582e-07 Final line search alpha, max atom move = 1 7.42582e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47279 | 0.47279 | 0.47279 | 0.0 | 86.44 Neigh | 0.0080075 | 0.0080075 | 0.0080075 | 0.0 | 1.46 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 2.80 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.05023 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1077894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077894 -380.59073 -380.59073 119.77025 591.49489 -317.65138 85.46723 -380.59073 0 1077900 -380.59091 -380.59091 -1.9488519 5.7636741 -1.2696418 -10.340588 -380.59091 0 1078000 -380.59093 -380.59093 0.22099753 1.8582636 -1.303879 0.10860801 -380.59093 0 1078100 -380.59093 -380.59093 -1.0503482 0.10195941 -1.8683347 -1.3846693 -380.59093 0 1078200 -380.59093 -380.59093 -0.19838237 -0.65224161 -0.22106215 0.27815666 -380.59093 0 1078300 -380.59093 -380.59093 0.11712552 0.11134928 0.20623306 0.033794232 -380.59093 0 1078400 -380.59093 -380.59093 0.015793815 0.011731871 0.02674921 0.0089003638 -380.59093 0 1078500 -380.59093 -380.59093 0.0065609261 0.0042064115 0.0090212039 0.0064551629 -380.59093 0 1078600 -380.59093 -380.59093 8.9189953e-06 8.6036698e-06 8.5855707e-06 9.5677455e-06 -380.59093 0 1078700 -380.59093 -380.59093 -1.7406662e-10 -7.0691875e-09 1.048205e-08 -3.9350619e-09 -380.59093 0 1078800 -380.59093 -380.59093 3.8743275e-10 6.1009118e-09 -1.2075194e-08 7.1365806e-09 -380.59093 0 1078838 -380.59093 -380.59093 -1.9985502e-08 -1.192133e-08 -2.3174668e-08 -2.4860509e-08 -380.59093 0 Loop time of 1.10208 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.590734406 -380.59092852 -380.59092852 Force two-norm initial, final = 0.59124 3.26984e-11 Force max component initial, final = 0.516268 2.17004e-11 Final line search alpha, max atom move = 1 2.17004e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96105 | 0.96105 | 0.96105 | 0.0 | 87.20 Neigh | 0.0049615 | 0.0049615 | 0.0049615 | 0.0 | 0.45 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 2.79 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.10 Other | | 0.104 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1078838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078838 -380.57674 -380.57674 202.61471 631.54675 -277.37783 253.6752 -380.57674 0 1078900 -380.5771 -380.5771 10.056996 -3.2004378 4.6329795 28.738445 -380.5771 0 1079000 -380.5771 -380.5771 -0.44070714 0.15175556 -0.80852965 -0.66534733 -380.5771 0 1079100 -380.57711 -380.57711 -0.049760938 0.038236368 -0.10488515 -0.082634037 -380.57711 0 1079200 -380.57711 -380.57711 -0.13122155 -0.069246297 -0.087285474 -0.23713287 -380.57711 0 1079300 -380.57711 -380.57711 -0.0029404952 0.00047655856 -0.0054733091 -0.0038247351 -380.57711 0 1079400 -380.57711 -380.57711 -0.0012465523 -0.012855498 0.0014954874 0.0076203538 -380.57711 0 1079500 -380.57711 -380.57711 -0.0002143132 0.00031278204 0.00102668 -0.0019824017 -380.57711 0 1079600 -380.57711 -380.57711 3.8412654e-06 -1.188154e-06 8.5897768e-06 4.1221734e-06 -380.57711 0 1079693 -380.57711 -380.57711 -5.1546768e-09 1.0847928e-08 -6.2725182e-09 -2.003944e-08 -380.57711 0 Loop time of 0.99425 on 1 procs for 855 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.57673712 -380.577105187 -380.577105187 Force two-norm initial, final = 0.643288 2.1839e-11 Force max component initial, final = 0.551271 1.74934e-11 Final line search alpha, max atom move = 1 1.74934e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84767 | 0.84767 | 0.84767 | 0.0 | 85.26 Neigh | 0.023552 | 0.023552 | 0.023552 | 0.0 | 2.37 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 2.90 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.10 Other | | 0.09309 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079693 -380.53759 -380.53759 214.06345 534.78994 -268.95267 376.35307 -380.53759 0 1079700 -380.538 -380.538 -20.242723 -2.8962132 -28.093074 -29.738883 -380.538 0 1079800 -380.53817 -380.53817 -8.8746747 -9.8890102 -4.503156 -12.231858 -380.53817 0 1079900 -380.53817 -380.53817 -1.7816686 -1.5310259 -3.1341173 -0.67986257 -380.53817 0 1080000 -380.53817 -380.53817 0.051303002 0.56921323 0.13278558 -0.5480898 -380.53817 0 1080100 -380.53817 -380.53817 0.00061365822 0.0019248931 0.0021904201 -0.0022743386 -380.53817 0 1080200 -380.53817 -380.53817 4.423114e-07 1.826644e-05 -1.9411046e-05 2.4715395e-06 -380.53817 0 1080300 -380.53817 -380.53817 -3.5895204e-09 -1.7895464e-08 -2.1028889e-08 2.8155791e-08 -380.53817 0 1080400 -380.53817 -380.53817 6.8341389e-09 1.9580525e-08 7.4130602e-09 -6.491169e-09 -380.53817 0 1080405 -380.53817 -380.53817 -8.97011e-09 -5.1786488e-09 7.6200172e-09 -2.9351698e-08 -380.53817 0 Loop time of 0.837165 on 1 procs for 712 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 = -380.537592412 -380.538172276 -380.538172276 Force two-norm initial, final = 0.62079 2.77637e-11 Force max component initial, final = 0.46688 2.56247e-11 Final line search alpha, max atom move = 1 2.56247e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70882 | 0.70882 | 0.70882 | 0.0 | 84.67 Neigh | 0.026246 | 0.026246 | 0.026246 | 0.0 | 3.14 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 2.92 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.07671 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080405 -380.47355 -380.47355 158.51268 326.73708 -292.24515 441.04612 -380.47355 0 1080500 -380.47426 -380.47426 -0.83935394 0.6599403 -1.4691102 -1.7088919 -380.47426 0 1080600 -380.47426 -380.47426 -0.80683968 0.7333304 -1.4129307 -1.7409187 -380.47426 0 1080700 -380.47426 -380.47426 -0.5819601 -0.72383938 -0.48193017 -0.54011076 -380.47426 0 1080800 -380.47426 -380.47426 -0.17357196 -0.2584706 -0.18320252 -0.079042752 -380.47426 0 1080900 -380.47426 -380.47426 6.5702574e-05 -0.00014135188 0.00048191121 -0.00014345161 -380.47426 0 1081000 -380.47426 -380.47426 2.5564064e-07 9.4757807e-07 5.7275909e-06 -5.908247e-06 -380.47426 0 1081100 -380.47426 -380.47426 5.3862634e-09 1.7320991e-08 7.417683e-09 -8.5798843e-09 -380.47426 0 1081198 -380.47426 -380.47426 -4.5419378e-09 2.6170046e-09 -8.6806794e-09 -7.5621385e-09 -380.47426 0 Loop time of 0.961675 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 = -380.473549449 -380.47426147 -380.47426147 Force two-norm initial, final = 0.548142 1.28642e-11 Force max component initial, final = 0.385103 7.58259e-12 Final line search alpha, max atom move = 1 7.58259e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81624 | 0.81624 | 0.81624 | 0.0 | 84.88 Neigh | 0.026906 | 0.026906 | 0.026906 | 0.0 | 2.80 Comm | 0.028026 | 0.028026 | 0.028026 | 0.0 | 2.91 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.08944 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081198 -380.38533 -380.38533 110.84958 130.0229 -281.94795 484.47378 -380.38533 0 1081200 -380.38542 -380.38542 4.7191421 40.386611 23.474295 -49.703479 -380.38542 0 1081300 -380.38617 -380.38617 -5.3017329 0.73378081 -2.7454354 -13.893544 -380.38617 0 1081400 -380.38617 -380.38617 -1.1972762 -0.34129595 -2.3128753 -0.93765728 -380.38617 0 1081437 -380.38617 -380.38617 0.027728517 0.059485246 -0.0054941122 0.029194416 -380.38617 0 Loop time of 0.308915 on 1 procs for 239 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38533148 -380.386171655 -380.386171655 Force two-norm initial, final = 0.509645 0.000100959 Force max component initial, final = 0.423078 5.19493e-05 Final line search alpha, max atom move = 1 5.19493e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24338 | 0.24338 | 0.24338 | 0.0 | 78.79 Neigh | 0.028275 | 0.028275 | 0.028275 | 0.0 | 9.15 Comm | 0.0097625 | 0.0097625 | 0.0097625 | 0.0 | 3.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.10 Other | | 0.02712 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 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 : 1081437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081437 -380.27568 -380.27568 73.035076 -46.821998 -243.41187 509.33909 -380.27568 0 1081500 -380.27661 -380.27661 20.461349 18.494195 38.851435 4.0384174 -380.27661 0 1081600 -380.27667 -380.27667 -4.0319949 -2.6721949 4.5036077 -13.927397 -380.27667 0 1081700 -380.27667 -380.27667 -2.0455434 -1.8216317 -3.047534 -1.2674644 -380.27667 0 1081800 -380.27667 -380.27667 0.0099424213 0.013680249 0.0061639816 0.0099830334 -380.27667 0 1081900 -380.27667 -380.27667 -2.4525976e-07 -6.7892951e-08 -5.3304271e-07 -1.3484361e-07 -380.27667 0 1082000 -380.27667 -380.27667 -7.3331309e-09 -8.8343432e-09 6.1464007e-09 -1.931145e-08 -380.27667 0 1082039 -380.27667 -380.27667 8.0110995e-09 8.5659913e-09 3.088531e-09 1.2378776e-08 -380.27667 0 Loop time of 0.829586 on 1 procs for 602 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 = -380.275678743 -380.276670187 -380.276670187 Force two-norm initial, final = 0.504117 1.38382e-11 Force max component initial, final = 0.444838 1.0809e-11 Final line search alpha, max atom move = 1 1.0809e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62009 | 0.62009 | 0.62009 | 0.0 | 74.75 Neigh | 0.11068 | 0.11068 | 0.11068 | 0.0 | 13.34 Comm | 0.028094 | 0.028094 | 0.028094 | 0.0 | 3.39 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.06985 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 182 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 : 1082039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082039 -380.14846 -380.14846 39.974736 -208.51261 -201.60846 530.04528 -380.14846 0 1082100 -380.14971 -380.14971 -1.1979167 2.3267534 -4.5078968 -1.4126067 -380.14971 0 1082200 -380.14976 -380.14976 2.3226287 3.9495605 1.7132557 1.3050699 -380.14976 0 1082300 -380.14976 -380.14976 0.024054255 -0.33221954 0.06628732 0.33809499 -380.14976 0 1082400 -380.14976 -380.14976 -0.040972814 -0.041357589 0.019239139 -0.10079999 -380.14976 0 1082500 -380.14976 -380.14976 -0.0010648223 -0.0050403093 0.0021522078 -0.00030636549 -380.14976 0 1082600 -380.14976 -380.14976 -1.1348536e-05 -5.0422813e-06 -1.7205092e-05 -1.1798235e-05 -380.14976 0 1082700 -380.14976 -380.14976 -1.7572717e-08 -2.2021111e-08 -1.7368994e-08 -1.3328046e-08 -380.14976 0 1082800 -380.14976 -380.14976 -2.1308106e-09 -1.5606653e-09 6.3116432e-09 -1.114341e-08 -380.14976 0 1082882 -380.14976 -380.14976 1.2739644e-08 1.0887155e-08 1.3003298e-08 1.4328479e-08 -380.14976 0 Loop time of 1.04507 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.148463394 -380.14975959 -380.14975959 Force two-norm initial, final = 0.5402 1.94366e-11 Force max component initial, final = 0.46296 1.2512e-11 Final line search alpha, max atom move = 1 1.2512e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87387 | 0.87387 | 0.87387 | 0.0 | 83.62 Neigh | 0.040113 | 0.040113 | 0.040113 | 0.0 | 3.84 Comm | 0.031917 | 0.031917 | 0.031917 | 0.0 | 3.05 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.10 Other | | 0.09795 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082882 -380.00815 -380.00815 -0.40261091 -376.19243 -178.54465 553.52925 -380.00815 0 1082900 -380.00969 -380.00969 52.48249 74.035261 45.534142 37.878068 -380.00969 0 1083000 -380.00999 -380.00999 -4.4440286 4.2985177 6.3356322 -23.966236 -380.00999 0 1083100 -380.01 -380.01 3.0357052 4.1949601 2.682534 2.2296216 -380.01 0 1083200 -380.01 -380.01 -1.8769055 -1.7272125 -2.9267188 -0.97678515 -380.01 0 1083300 -380.01 -380.01 0.00031327507 -0.0012013059 0.0020130341 0.00012809699 -380.01 0 1083400 -380.01 -380.01 6.9218243e-05 -0.00055145405 0.00043216375 0.00032694503 -380.01 0 1083500 -380.01 -380.01 1.088932e-06 7.5954015e-06 -2.1924787e-06 -2.1361268e-06 -380.01 0 1083600 -380.01 -380.01 -5.1034329e-08 -1.2125423e-07 -4.8514378e-08 1.6665619e-08 -380.01 0 1083665 -380.01 -380.01 -1.3694894e-08 -1.3772211e-08 -1.5029775e-08 -1.2282696e-08 -380.01 0 Loop time of 0.986325 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.008149691 -380.009997954 -380.009997954 Force two-norm initial, final = 0.621068 2.08876e-11 Force max component initial, final = 0.483507 1.31295e-11 Final line search alpha, max atom move = 1 1.31295e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80495 | 0.80495 | 0.80495 | 0.0 | 81.61 Neigh | 0.059767 | 0.059767 | 0.059767 | 0.0 | 6.06 Comm | 0.030529 | 0.030529 | 0.030529 | 0.0 | 3.10 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.08995 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083665 -379.86013 -379.86013 -9.8831908 -457.80583 -140.61454 568.7708 -379.86013 0 1083700 -379.86253 -379.86253 5.7907529 0.14212017 9.12055 8.1095886 -379.86253 0 1083800 -379.86258 -379.86258 7.6247481 0.64567611 7.2809361 14.947632 -379.86258 0 1083900 -379.8626 -379.8626 7.7124825 5.9771039 7.8714659 9.2888778 -379.8626 0 1084000 -379.86261 -379.86261 0.0039227956 -8.7405495 -1.242692 9.9950098 -379.86261 0 1084100 -379.86262 -379.86262 -1.5390665 -1.1449467 -2.52713 -0.94512292 -379.86262 0 1084200 -379.86262 -379.86262 -0.064431779 -0.079896183 -0.032049923 -0.081349229 -379.86262 0 1084294 -379.86262 -379.86262 0.004146035 0.0031451638 0.0085617706 0.0007311706 -379.86262 0 Loop time of 0.837587 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.860126294 -379.862623994 -379.862623994 Force two-norm initial, final = 0.669852 8.00695e-06 Force max component initial, final = 0.496854 7.47957e-06 Final line search alpha, max atom move = 1 7.47957e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63816 | 0.63816 | 0.63816 | 0.0 | 76.19 Neigh | 0.10005 | 0.10005 | 0.10005 | 0.0 | 11.95 Comm | 0.027801 | 0.027801 | 0.027801 | 0.0 | 3.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.07073 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 174 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 : 1084294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084294 -379.9073 -379.9073 -12.070259 -22.982906 156.07774 -169.30561 -379.9073 0 1084300 -379.90743 -379.90743 -68.348252 -58.849212 -31.416496 -114.77905 -379.90743 0 1084400 -379.90749 -379.90749 -0.38986792 -2.5853425 -2.7827365 4.1984753 -379.90749 0 1084500 -379.90749 -379.90749 0.072831218 0.067207788 0.095573872 0.055711996 -379.90749 0 1084600 -379.90749 -379.90749 5.4442319e-05 -0.00065330288 0.00337389 -0.0025572602 -379.90749 0 1084700 -379.90749 -379.90749 9.8898105e-09 -1.4865985e-06 5.6041833e-07 9.5584961e-07 -379.90749 0 1084800 -379.90749 -379.90749 1.6591198e-08 -2.7229446e-08 3.7294283e-08 3.9708757e-08 -379.90749 0 1084828 -379.90749 -379.90749 -3.5297119e-09 -1.3004937e-09 -1.9133923e-09 -7.3752497e-09 -379.90749 0 Loop time of 0.651805 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907298581 -379.907488551 -379.907488551 Force two-norm initial, final = 0.206957 1.20174e-11 Force max component initial, final = 0.147913 6.44377e-12 Final line search alpha, max atom move = 1 6.44377e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55349 | 0.55349 | 0.55349 | 0.0 | 84.92 Neigh | 0.017716 | 0.017716 | 0.017716 | 0.0 | 2.72 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 2.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.06091 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084828 -379.76384 -379.76384 25.223985 -423.14751 -50.146453 548.96592 -379.76384 0 1084900 -379.76636 -379.76636 -29.040756 27.7949 -41.946826 -72.970342 -379.76636 0 1085000 -379.76638 -379.76638 -0.22171782 0.49499796 -0.35886097 -0.80129043 -379.76638 0 1085100 -379.76638 -379.76638 0.0010551197 0.0094950155 -0.0041117906 -0.0022178658 -379.76638 0 1085200 -379.76638 -379.76638 9.1927774e-06 7.9948747e-06 1.5663374e-05 3.9200831e-06 -379.76638 0 1085300 -379.76638 -379.76638 -2.6521498e-09 -8.1514623e-10 9.4329961e-09 -1.6574299e-08 -379.76638 0 1085400 -379.76638 -379.76638 -7.2458733e-09 -6.909317e-09 -7.933879e-09 -6.8944238e-09 -379.76638 0 1085456 -379.76638 -379.76638 2.4930978e-09 8.3395471e-10 1.4188064e-09 5.2265323e-09 -379.76638 0 Loop time of 0.756653 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 = -379.763836054 -379.766381129 -379.766381129 Force two-norm initial, final = 0.629836 5.4148e-12 Force max component initial, final = 0.479585 4.56501e-12 Final line search alpha, max atom move = 1 4.56501e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63503 | 0.63503 | 0.63503 | 0.0 | 83.93 Neigh | 0.030305 | 0.030305 | 0.030305 | 0.0 | 4.01 Comm | 0.022253 | 0.022253 | 0.022253 | 0.0 | 2.94 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.0682 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1085456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085456 -379.62729 -379.62729 97.607162 -310.929 28.215218 575.53527 -379.62729 0 1085500 -379.63027 -379.63027 -6.5954552 -15.883735 -14.435544 10.532914 -379.63027 0 1085600 -379.63035 -379.63035 -2.0202783 -3.8282859 -1.4463298 -0.78621906 -379.63035 0 1085700 -379.63035 -379.63035 -1.7672074 -1.0964406 -1.9272019 -2.2779799 -379.63035 0 1085800 -379.63035 -379.63035 0.23977021 0.56583793 0.31116222 -0.15768952 -379.63035 0 1085900 -379.63035 -379.63035 0.10446962 0.053072586 0.17333485 0.087001415 -379.63035 0 1086000 -379.63035 -379.63035 -0.0028139387 -0.027312487 0.0072640359 0.011606635 -379.63035 0 1086100 -379.63035 -379.63035 -0.0040980606 0.0062952 -0.0068308195 -0.011758562 -379.63035 0 1086116 -379.63035 -379.63035 0.012642879 0.0049386619 0.0029087543 0.030081222 -379.63035 0 Loop time of 0.81213 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.627290168 -379.63035416 -379.63035416 Force two-norm initial, final = 0.599621 2.70653e-05 Force max component initial, final = 0.502861 2.62795e-05 Final line search alpha, max atom move = 1 2.62795e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6786 | 0.6786 | 0.6786 | 0.0 | 83.56 Neigh | 0.035328 | 0.035328 | 0.035328 | 0.0 | 4.35 Comm | 0.024082 | 0.024082 | 0.024082 | 0.0 | 2.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.10 Other | | 0.07317 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1086116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086116 -379.50524 -379.50524 172.62802 -182.2731 99.932592 600.22457 -379.50524 0 1086200 -379.50861 -379.50861 -15.19421 -30.369042 -19.428932 4.2153432 -379.50861 0 1086300 -379.50861 -379.50861 -0.35969799 0.76681587 0.11969217 -1.965602 -379.50861 0 1086400 -379.50861 -379.50861 -0.37178676 -1.1193398 -0.52362669 0.52760621 -379.50861 0 1086500 -379.50861 -379.50861 -0.098679747 -0.146432 0.017253899 -0.16686114 -379.50861 0 1086600 -379.50861 -379.50861 -0.00048033111 0.0059626318 0.003246489 -0.010650114 -379.50861 0 1086700 -379.50861 -379.50861 0.00026523343 0.00050697822 0.00023502299 5.369909e-05 -379.50861 0 1086800 -379.50861 -379.50861 -4.0657072e-08 -1.8055958e-07 -2.4788795e-07 3.0647632e-07 -379.50861 0 1086900 -379.50861 -379.50861 6.8978479e-10 4.0942953e-09 -5.6937993e-09 3.6688583e-09 -379.50861 0 1086952 -379.50861 -379.50861 4.7330022e-08 4.8138099e-09 9.6912841e-08 4.0263415e-08 -379.50861 0 Loop time of 0.994701 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.50524086 -379.508614987 -379.508614987 Force two-norm initial, final = 0.583317 9.24655e-11 Force max component initial, final = 0.524552 8.4713e-11 Final line search alpha, max atom move = 1 8.4713e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83904 | 0.83904 | 0.83904 | 0.0 | 84.35 Neigh | 0.03702 | 0.03702 | 0.03702 | 0.0 | 3.72 Comm | 0.028815 | 0.028815 | 0.028815 | 0.0 | 2.90 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.09 Other | | 0.08872 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1086952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086952 -379.40543 -379.40543 220.3642 -103.90096 155.60993 609.38364 -379.40543 0 1087000 -379.40846 -379.40846 -0.19844129 -46.172709 -1.2626199 46.840005 -379.40846 0 1087100 -379.40871 -379.40871 -5.9170238 16.00452 -8.0912857 -25.664305 -379.40871 0 1087200 -379.40872 -379.40872 -5.1197212 -4.722858 -5.4526008 -5.1837048 -379.40872 0 1087300 -379.40872 -379.40872 0.1843127 0.38074645 -0.48081406 0.65300572 -379.40872 0 1087400 -379.40872 -379.40872 0.0054183009 0.0056046158 0.0061325456 0.0045177414 -379.40872 0 1087500 -379.40872 -379.40872 -0.00033462398 -0.00031630321 -0.00062303673 -6.4531997e-05 -379.40872 0 1087600 -379.40872 -379.40872 5.0235043e-06 3.4631537e-06 7.2991629e-06 4.3081964e-06 -379.40872 0 1087700 -379.40872 -379.40872 -5.1365125e-08 -1.0765898e-07 -1.3149772e-07 8.5061323e-08 -379.40872 0 1087761 -379.40872 -379.40872 9.6928311e-09 2.3219121e-08 7.4556204e-09 -1.5962478e-09 -379.40872 0 Loop time of 1.02154 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.405429065 -379.408720338 -379.408720338 Force two-norm initial, final = 0.580794 2.15247e-11 Force max component initial, final = 0.532735 2.03093e-11 Final line search alpha, max atom move = 1 2.03093e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82145 | 0.82145 | 0.82145 | 0.0 | 80.41 Neigh | 0.07777 | 0.07777 | 0.07777 | 0.0 | 7.61 Comm | 0.032519 | 0.032519 | 0.032519 | 0.0 | 3.18 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.09 Other | | 0.08868 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 135 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 : 1087761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087761 -379.33113 -379.33113 182.89038 -193.8448 186.7581 555.75783 -379.33113 0 1087800 -379.3334 -379.3334 16.025378 9.5373169 12.351818 26.187 -379.3334 0 1087900 -379.33357 -379.33357 4.4829711 7.9962298 3.662346 1.7903375 -379.33357 0 1088000 -379.33357 -379.33357 -1.991306 -1.9969018 -1.6961518 -2.2808646 -379.33357 0 1088100 -379.33357 -379.33357 0.0092008195 0.024179152 0.021956914 -0.018533608 -379.33357 0 1088200 -379.33357 -379.33357 0.00030227717 -0.00015419577 -0.00017612378 0.0012371511 -379.33357 0 1088300 -379.33357 -379.33357 2.4597755e-05 2.5386811e-05 1.9997735e-05 2.840872e-05 -379.33357 0 1088400 -379.33357 -379.33357 -2.8777571e-09 4.2864404e-10 7.4537208e-09 -1.6515636e-08 -379.33357 0 1088497 -379.33357 -379.33357 -5.4513863e-08 -5.847072e-08 -2.9655075e-08 -7.5415793e-08 -379.33357 0 Loop time of 0.949433 on 1 procs for 736 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 = -379.331132089 -379.333574398 -379.333574398 Force two-norm initial, final = 0.554822 8.75503e-11 Force max component initial, final = 0.486054 6.59543e-11 Final line search alpha, max atom move = 1 6.59543e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77649 | 0.77649 | 0.77649 | 0.0 | 81.78 Neigh | 0.05984 | 0.05984 | 0.05984 | 0.0 | 6.30 Comm | 0.02861 | 0.02861 | 0.02861 | 0.0 | 3.01 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.09 Other | | 0.08345 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1088497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088497 -379.2796 -379.2796 99.914146 -331.03511 183.7544 447.02315 -379.2796 0 1088500 -379.27972 -379.27972 28.879666 14.775041 -65.934865 137.79882 -379.27972 0 1088600 -379.28096 -379.28096 -5.2749315 -10.981949 -12.300856 7.4580104 -379.28096 0 1088700 -379.28097 -379.28097 -0.66677189 -0.99058357 -0.59338123 -0.41635086 -379.28097 0 1088800 -379.28097 -379.28097 0.54542551 0.048137914 0.50874118 1.0793974 -379.28097 0 1088900 -379.28097 -379.28097 0.34887614 0.52465334 0.19103877 0.33093631 -379.28097 0 1089000 -379.28097 -379.28097 0.00050136647 -0.006880246 0.0083706231 1.372226e-05 -379.28097 0 1089100 -379.28097 -379.28097 2.000441e-05 -0.00021342752 0.00016708299 0.00010635775 -379.28097 0 1089196 -379.28097 -379.28097 4.4829829e-07 2.2630056e-07 6.4568536e-07 4.7290896e-07 -379.28097 0 Loop time of 0.879405 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.279603794 -379.280971718 -379.280971718 Force two-norm initial, final = 0.519056 1.2269e-09 Force max component initial, final = 0.391104 5.64982e-10 Final line search alpha, max atom move = 1 5.64982e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73617 | 0.73617 | 0.73617 | 0.0 | 83.71 Neigh | 0.038084 | 0.038084 | 0.038084 | 0.0 | 4.33 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 2.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.07872 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089196 -379.24975 -379.24975 84.101312 -226.89037 136.24482 342.94948 -379.24975 0 1089200 -379.24982 -379.24982 -161.07638 -174.18732 -228.04749 -80.994334 -379.24982 0 1089300 -379.25044 -379.25044 -27.3766 -50.24782 -14.793765 -17.088214 -379.25044 0 1089400 -379.25044 -379.25044 1.0101297 2.0703472 -0.16221188 1.1222536 -379.25044 0 1089500 -379.25044 -379.25044 0.74145092 1.0369924 -0.044366611 1.2317269 -379.25044 0 1089600 -379.25044 -379.25044 -0.0036059644 0.050703753 -0.0016831918 -0.059838454 -379.25044 0 1089688 -379.25044 -379.25044 0.010321002 0.058936025 -0.11968678 0.091713764 -379.25044 0 Loop time of 0.635571 on 1 procs for 492 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 = -379.249749981 -379.250443953 -379.250443953 Force two-norm initial, final = 0.382578 0.000143858 Force max component initial, final = 0.30013 0.000104755 Final line search alpha, max atom move = 1 0.000104755 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51336 | 0.51336 | 0.51336 | 0.0 | 80.77 Neigh | 0.047862 | 0.047862 | 0.047862 | 0.0 | 7.53 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 3.01 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05451 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089688 -379.24313 -379.24313 68.309238 -21.699277 34.521892 192.1051 -379.24313 0 1089700 -379.24325 -379.24325 36.624458 63.977907 29.664708 16.230757 -379.24325 0 1089800 -379.24331 -379.24331 2.7118471 -3.2704749 3.7951547 7.6108614 -379.24331 0 1089900 -379.24332 -379.24332 1.6684697 1.4483844 4.1449542 -0.58792934 -379.24332 0 1090000 -379.24332 -379.24332 1.7130096 1.4778215 0.86367376 2.7975336 -379.24332 0 1090100 -379.24332 -379.24332 0.11412609 0.023465957 0.17825874 0.14065356 -379.24332 0 1090200 -379.24332 -379.24332 0.0057155831 0.0039328288 0.0084499534 0.004763967 -379.24332 0 1090300 -379.24332 -379.24332 0.0013205109 0.0023300031 0.0064549683 -0.0048234386 -379.24332 0 1090400 -379.24332 -379.24332 2.0180375e-05 1.3282788e-05 2.9743217e-05 1.7515119e-05 -379.24332 0 1090452 -379.24332 -379.24332 -2.4390491e-07 3.6654973e-06 -4.0878778e-06 -3.0933426e-07 -379.24332 0 Loop time of 0.926356 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.243133876 -379.243321445 -379.243321445 Force two-norm initial, final = 0.173567 7.24292e-09 Force max component initial, final = 0.168155 3.57864e-09 Final line search alpha, max atom move = 1 3.57864e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79368 | 0.79368 | 0.79368 | 0.0 | 85.68 Neigh | 0.021216 | 0.021216 | 0.021216 | 0.0 | 2.29 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 2.82 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.10 Other | | 0.08428 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1090452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090452 -379.25958 -379.25958 24.0318 170.81341 -82.044961 -16.673046 -379.25958 0 1090500 -379.25965 -379.25965 2.9825645 -20.085411 6.2311613 22.801944 -379.25965 0 1090600 -379.25966 -379.25966 -0.69583322 2.3804287 -0.92267942 -3.5452489 -379.25966 0 1090700 -379.25967 -379.25967 -1.7690849 -2.7763857 -4.1690567 1.6381875 -379.25967 0 1090800 -379.25967 -379.25967 0.49290257 -0.71446737 0.31441022 1.8787649 -379.25967 0 1090900 -379.25967 -379.25967 0.037281501 0.051442324 0.058325674 0.0020765065 -379.25967 0 1091000 -379.25967 -379.25967 -0.008305966 -0.0091260495 -0.0081654513 -0.0076263973 -379.25967 0 1091100 -379.25967 -379.25967 0.00016064315 0.00014406283 -4.5800065e-05 0.00038366667 -379.25967 0 1091200 -379.25967 -379.25967 -1.1383811e-06 -3.4065402e-05 -3.5060072e-05 6.571033e-05 -379.25967 0 1091297 -379.25967 -379.25967 5.9463659e-08 7.6754808e-08 6.4287138e-08 3.7349032e-08 -379.25967 0 Loop time of 1.02648 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.25957699 -379.259667569 -379.259667569 Force two-norm initial, final = 0.168038 9.37412e-11 Force max component initial, final = 0.149535 6.71853e-11 Final line search alpha, max atom move = 1 6.71853e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8781 | 0.8781 | 0.8781 | 0.0 | 85.54 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.45 Comm | 0.02895 | 0.02895 | 0.02895 | 0.0 | 2.82 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.10 Other | | 0.093 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 40 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 : 1091297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091297 -379.29774 -379.29774 -32.108625 298.54799 -146.34169 -248.53217 -379.29774 0 1091300 -379.2978 -379.2978 2.4499657 -22.652279 80.986989 -50.984813 -379.2978 0 1091400 -379.29832 -379.29832 -16.317042 -20.307837 -9.2522032 -19.391085 -379.29832 0 1091500 -379.29833 -379.29833 3.0255505 1.9105234 3.0196802 4.1464478 -379.29833 0 1091600 -379.29834 -379.29834 0.29777834 0.21561703 0.92903902 -0.25132104 -379.29834 0 1091700 -379.29834 -379.29834 0.042732262 -0.065134977 -0.79384636 0.98717812 -379.29834 0 1091800 -379.29834 -379.29834 -0.019780383 -0.01971129 -0.020238389 -0.019391469 -379.29834 0 1091900 -379.29834 -379.29834 0.0042411459 0.009182279 0.015244821 -0.011703663 -379.29834 0 1092000 -379.29834 -379.29834 -0.00063401851 -0.00050208156 -0.00095954583 -0.00044042815 -379.29834 0 1092100 -379.29834 -379.29834 -9.1341782e-09 3.0291085e-07 3.075633e-07 -6.3787668e-07 -379.29834 0 1092200 -379.29834 -379.29834 -1.3387124e-08 -1.7285449e-08 -3.5815698e-09 -1.9294354e-08 -379.29834 0 1092293 -379.29834 -379.29834 6.6097391e-10 -1.9515976e-09 2.5070396e-09 1.4274798e-09 -379.29834 0 Loop time of 1.23067 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.297741516 -379.298336608 -379.298336608 Force two-norm initial, final = 0.367538 3.94883e-12 Force max component initial, final = 0.261355 2.19469e-12 Final line search alpha, max atom move = 1 2.19469e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 84.69 Neigh | 0.04298 | 0.04298 | 0.04298 | 0.0 | 3.49 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 2.83 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.09 Other | | 0.1092 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1092293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092293 -379.3576 -379.3576 -138.35025 249.92696 -163.56887 -501.40884 -379.3576 0 1092300 -379.35862 -379.35862 -78.71353 -55.664845 -178.71287 -1.7628709 -379.35862 0 1092400 -379.35951 -379.35951 -2.9116171 9.6211575 -3.0599168 -15.296092 -379.35951 0 1092500 -379.35953 -379.35953 0.70763834 0.20968458 0.60277145 1.310459 -379.35953 0 1092600 -379.35953 -379.35953 1.7954791 3.6671332 1.0709105 0.64839383 -379.35953 0 1092700 -379.35953 -379.35953 0.0021652197 0.032499956 0.024030569 -0.050034866 -379.35953 0 1092800 -379.35953 -379.35953 -0.0013701337 -0.0056553737 -0.018053354 0.019598326 -379.35953 0 1092900 -379.35953 -379.35953 -5.8301173e-05 -0.00011018457 3.1080964e-05 -9.5799911e-05 -379.35953 0 1093000 -379.35953 -379.35953 2.9023268e-07 5.8053829e-06 8.2367304e-06 -1.3171415e-05 -379.35953 0 1093100 -379.35953 -379.35953 -6.5361325e-09 -7.3570575e-09 -7.358853e-09 -4.8924869e-09 -379.35953 0 1093167 -379.35953 -379.35953 -5.825413e-09 -6.8622932e-09 9.0452766e-09 -1.9659222e-08 -379.35953 0 Loop time of 1.06991 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.357602111 -379.359532003 -379.359532003 Force two-norm initial, final = 0.520586 2.0157e-11 Force max component initial, final = 0.43888 1.72088e-11 Final line search alpha, max atom move = 1 1.72088e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89467 | 0.89467 | 0.89467 | 0.0 | 83.62 Neigh | 0.049751 | 0.049751 | 0.049751 | 0.0 | 4.65 Comm | 0.030883 | 0.030883 | 0.030883 | 0.0 | 2.89 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.09 Other | | 0.0934 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1093167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093167 -379.44396 -379.44396 -287.18033 36.710153 -151.16486 -747.08629 -379.44396 0 1093200 -379.44768 -379.44768 24.095988 3.7138878 12.187058 56.387017 -379.44768 0 1093300 -379.44804 -379.44804 3.2555412 -0.50110812 5.8164154 4.4513163 -379.44804 0 1093400 -379.44805 -379.44805 0.37768815 -1.0645299 -0.94963112 3.1472255 -379.44805 0 1093500 -379.44805 -379.44805 0.33093936 1.3016705 0.28122182 -0.59007424 -379.44805 0 1093600 -379.44805 -379.44805 -0.034485143 -0.029824299 -0.046201453 -0.027429678 -379.44805 0 1093700 -379.44805 -379.44805 0.0045148351 0.0070701778 0.0038590039 0.0026153235 -379.44805 0 1093800 -379.44805 -379.44805 -0.00031906513 -0.00034950622 -0.00045332343 -0.00015436573 -379.44805 0 1093900 -379.44805 -379.44805 -4.590603e-06 2.5919438e-05 1.2366224e-06 -4.092787e-05 -379.44805 0 1094000 -379.44805 -379.44805 3.4417831e-09 1.0228542e-07 -3.4397484e-08 -5.7562582e-08 -379.44805 0 1094020 -379.44805 -379.44805 2.3536391e-08 3.0310429e-08 1.3219586e-08 2.7079159e-08 -379.44805 0 Loop time of 1.06424 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.443960157 -379.448046055 -379.448046055 Force two-norm initial, final = 0.685369 3.87569e-11 Force max component initial, final = 0.653706 2.65063e-11 Final line search alpha, max atom move = 1 2.65063e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88409 | 0.88409 | 0.88409 | 0.0 | 83.07 Neigh | 0.05444 | 0.05444 | 0.05444 | 0.0 | 5.12 Comm | 0.031196 | 0.031196 | 0.031196 | 0.0 | 2.93 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.09 Other | | 0.09336 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1094020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094020 -379.56141 -379.56141 -314.86818 16.912155 -114.72746 -846.78922 -379.56141 0 1094100 -379.56637 -379.56637 -20.067607 -25.844179 42.088217 -76.446859 -379.56637 0 1094200 -379.56641 -379.56641 4.4164146 3.682843 3.9249993 5.6414014 -379.56641 0 1094300 -379.56642 -379.56642 1.1728621 -1.5958718 0.23105828 4.8833999 -379.56642 0 1094400 -379.56642 -379.56642 0.73273343 4.1419755 0.15589592 -2.0996711 -379.56642 0 1094500 -379.56642 -379.56642 -0.59294917 -0.66894591 -0.29125483 -0.81864677 -379.56642 0 1094579 -379.56642 -379.56642 0.064487352 0.062224939 0.01782022 0.1134169 -379.56642 0 Loop time of 0.685352 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.561413211 -379.566419635 -379.566419635 Force two-norm initial, final = 0.770636 0.0001143 Force max component initial, final = 0.740561 9.91923e-05 Final line search alpha, max atom move = 1 9.91923e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57315 | 0.57315 | 0.57315 | 0.0 | 83.63 Neigh | 0.032836 | 0.032836 | 0.032836 | 0.0 | 4.79 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 2.90 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05876 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1094579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094579 -379.70417 -379.70417 -230.53133 170.27766 -55.896248 -805.97541 -379.70417 0 1094600 -379.70794 -379.70794 61.835977 268.90767 59.405551 -142.80529 -379.70794 0 1094700 -379.70856 -379.70856 -4.4298582 -9.1307187 7.4452499 -11.604106 -379.70856 0 1094800 -379.70856 -379.70856 -0.82308877 -5.0186547 10.22255 -7.6731618 -379.70856 0 1094900 -379.70856 -379.70856 -1.0746128 -5.0204114 0.05485418 1.7417188 -379.70856 0 1095000 -379.70856 -379.70856 -0.0029797921 -0.0012069664 -0.0001764982 -0.0075559117 -379.70856 0 1095100 -379.70856 -379.70856 -9.2649223e-06 7.9032977e-06 3.189195e-05 -6.7590015e-05 -379.70856 0 1095200 -379.70856 -379.70856 -8.4094206e-09 -4.9339782e-08 3.2082009e-08 -7.9704881e-09 -379.70856 0 1095276 -379.70856 -379.70856 -5.1976085e-09 -3.2212172e-09 -4.7563739e-09 -7.6152344e-09 -379.70856 0 Loop time of 0.879708 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.70417013 -379.708563897 -379.708563897 Force two-norm initial, final = 0.747659 9.94513e-12 Force max component initial, final = 0.704511 6.65733e-12 Final line search alpha, max atom move = 1 6.65733e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73184 | 0.73184 | 0.73184 | 0.0 | 83.19 Neigh | 0.045452 | 0.045452 | 0.045452 | 0.0 | 5.17 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 2.87 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.09 Other | | 0.07619 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095276 -379.85978 -379.85978 -106.46992 361.05448 17.981804 -698.44605 -379.85978 0 1095300 -379.86275 -379.86275 43.6276 113.74188 71.22768 -54.086757 -379.86275 0 1095400 -379.86307 -379.86307 0.8818178 2.5062581 -2.242173 2.3813683 -379.86307 0 1095500 -379.86307 -379.86307 2.1040806 0.38034781 3.7871557 2.1447382 -379.86307 0 1095600 -379.86307 -379.86307 0.71682332 0.73193625 -0.79643102 2.2149647 -379.86307 0 1095700 -379.86307 -379.86307 0.002261527 -0.010326713 -0.0011917257 0.018303019 -379.86307 0 1095800 -379.86307 -379.86307 -0.01198587 -0.0095813089 -0.014027986 -0.012348315 -379.86307 0 1095856 -379.86307 -379.86307 3.135474e-05 0.00013208151 0.00037962838 -0.00041764567 -379.86307 0 Loop time of 0.734888 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.859775396 -379.863073022 -379.863073022 Force two-norm initial, final = 0.711519 5.09285e-07 Force max component initial, final = 0.610307 3.6502e-07 Final line search alpha, max atom move = 1 3.6502e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61047 | 0.61047 | 0.61047 | 0.0 | 83.07 Neigh | 0.038145 | 0.038145 | 0.038145 | 0.0 | 5.19 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 2.92 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.10 Other | | 0.06397 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1095856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095856 -380.01539 -380.01539 -2.185598 490.96254 91.650529 -589.16986 -380.01539 0 1095900 -380.01756 -380.01756 21.086852 -5.7240786 25.615682 43.368954 -380.01756 0 1096000 -380.01769 -380.01769 3.2895582 4.0432879 7.6090869 -1.7837002 -380.01769 0 1096100 -380.01769 -380.01769 -2.306086 -4.2126051 -0.95532001 -1.750333 -380.01769 0 1096200 -380.01769 -380.01769 1.4433196 0.37531566 1.8911937 2.0634495 -380.01769 0 1096300 -380.01769 -380.01769 0.0089234369 -0.21969979 0.1001234 0.14634671 -380.01769 0 1096400 -380.01769 -380.01769 0.001998076 0.0031833238 0.0011429624 0.0016679417 -380.01769 0 1096500 -380.01769 -380.01769 5.3978455e-06 4.4704271e-06 4.0297139e-06 7.6933956e-06 -380.01769 0 1096600 -380.01769 -380.01769 -1.6414155e-07 5.086237e-07 -5.5917941e-07 -4.4186893e-07 -380.01769 0 1096623 -380.01769 -380.01769 -1.2889162e-08 -1.7179043e-08 -6.0832192e-09 -1.5405224e-08 -380.01769 0 Loop time of 0.978166 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 = -380.015385313 -380.01769406 -380.01769406 Force two-norm initial, final = 0.693967 2.29524e-11 Force max component initial, final = 0.514732 1.50025e-11 Final line search alpha, max atom move = 1 1.50025e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80739 | 0.80739 | 0.80739 | 0.0 | 82.54 Neigh | 0.056737 | 0.056737 | 0.056737 | 0.0 | 5.80 Comm | 0.028591 | 0.028591 | 0.028591 | 0.0 | 2.92 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.08439 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096623 -380.16121 -380.16121 16.245059 454.70307 135.25013 -541.21803 -380.16121 0 1096700 -380.16285 -380.16285 4.02136 17.090443 -10.275464 5.2491003 -380.16285 0 1096800 -380.16287 -380.16287 0.42570401 1.7021708 -0.25894877 -0.16610996 -380.16287 0 1096900 -380.16287 -380.16287 0.88966358 0.12907057 0.93701805 1.6029021 -380.16287 0 1097000 -380.16287 -380.16287 -0.63069294 -0.14926137 -0.2311948 -1.5116227 -380.16287 0 1097100 -380.16287 -380.16287 -0.7003072 -0.7821292 -0.81486599 -0.50392639 -380.16287 0 1097200 -380.16287 -380.16287 -0.36201709 -0.46773838 -0.3918018 -0.22651109 -380.16287 0 1097300 -380.16287 -380.16287 -0.44996781 -0.69077845 -0.3048286 -0.35429639 -380.16287 0 1097400 -380.16287 -380.16287 0.0012354048 0.001555 0.0053369015 -0.0031856872 -380.16287 0 1097500 -380.16287 -380.16287 -1.2478847e-05 -5.3593774e-07 -1.1925047e-05 -2.4975556e-05 -380.16287 0 1097600 -380.16287 -380.16287 -8.9199487e-08 -1.7378503e-07 -1.6028978e-07 6.6476347e-08 -380.16287 0 1097672 -380.16287 -380.16287 5.8738457e-10 3.9051802e-09 -1.3793227e-10 -2.0050942e-09 -380.16287 0 Loop time of 1.26093 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.161209649 -380.162869567 -380.162869567 Force two-norm initial, final = 0.643564 5.23496e-12 Force max component initial, final = 0.472815 3.41048e-12 Final line search alpha, max atom move = 1 3.41048e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 85.10 Neigh | 0.039037 | 0.039037 | 0.039037 | 0.0 | 3.10 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 2.82 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.10 Other | | 0.1117 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1097672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097672 -380.29198 -380.29198 -36.752807 287.61045 159.90448 -557.77335 -380.29198 0 1097700 -380.29314 -380.29314 -35.09626 -3.7300846 -22.29022 -79.268476 -380.29314 0 1097800 -380.29329 -380.29329 -2.6911092 -0.43173064 -2.3091042 -5.3324927 -380.29329 0 1097900 -380.29329 -380.29329 -0.2906302 -0.29197892 0.11269704 -0.69260873 -380.29329 0 1098000 -380.29329 -380.29329 -0.011170268 -0.016109677 -0.00087287293 -0.016528252 -380.29329 0 1098100 -380.29329 -380.29329 -1.4016132e-07 -3.6326091e-07 -1.3691707e-07 7.9694018e-08 -380.29329 0 1098200 -380.29329 -380.29329 -4.8015889e-09 -8.7732766e-09 1.1385346e-08 -1.7016836e-08 -380.29329 0 1098300 -380.29329 -380.29329 5.1597338e-10 7.1300898e-10 -5.6179466e-09 6.4528578e-09 -380.29329 0 1098306 -380.29329 -380.29329 -2.0219957e-09 1.9759313e-09 -3.9198762e-09 -4.122042e-09 -380.29329 0 Loop time of 0.792852 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.291981843 -380.29329171 -380.29329171 Force two-norm initial, final = 0.577195 5.54083e-12 Force max component initial, final = 0.487271 3.602e-12 Final line search alpha, max atom move = 1 3.602e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66567 | 0.66567 | 0.66567 | 0.0 | 83.96 Neigh | 0.034703 | 0.034703 | 0.034703 | 0.0 | 4.38 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 2.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.09 Other | | 0.06906 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098306 -380.40433 -380.40433 -75.15978 133.55001 208.21975 -567.2491 -380.40433 0 1098400 -380.40544 -380.40544 -4.2237605 -11.936681 -2.9016163 2.1670155 -380.40544 0 1098500 -380.40544 -380.40544 3.0304828 3.8831622 1.4118456 3.7964407 -380.40544 0 1098600 -380.40544 -380.40544 -0.85364406 -1.9182723 -2.2013706 1.5587108 -380.40544 0 1098700 -380.40544 -380.40544 -0.82271327 -2.0521052 0.49127293 -0.90730751 -380.40544 0 1098800 -380.40544 -380.40544 0.075968091 -0.069626552 -0.0025080769 0.3000389 -380.40544 0 1098900 -380.40544 -380.40544 -0.00090742506 -0.0054438618 0.002539148 0.00018243862 -380.40544 0 1099000 -380.40544 -380.40544 -0.011670743 -0.018012353 -9.782068e-05 -0.016902055 -380.40544 0 1099100 -380.40544 -380.40544 5.1685653e-08 -1.5182605e-06 8.5966318e-07 8.1365428e-07 -380.40544 0 1099200 -380.40544 -380.40544 3.5005226e-09 1.7345457e-09 -2.4712291e-09 1.1238251e-08 -380.40544 0 1099210 -380.40544 -380.40544 -4.2279262e-10 1.5785898e-09 8.8561128e-10 -3.7325789e-09 -380.40544 0 Loop time of 1.10686 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404327453 -380.405444225 -380.405444225 Force two-norm initial, final = 0.549148 5.9604e-12 Force max component initial, final = 0.495526 3.26146e-12 Final line search alpha, max atom move = 1 3.26146e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95243 | 0.95243 | 0.95243 | 0.0 | 86.05 Neigh | 0.023955 | 0.023955 | 0.023955 | 0.0 | 2.16 Comm | 0.030686 | 0.030686 | 0.030686 | 0.0 | 2.77 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.10 Other | | 0.09853 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099210 -380.4951 -380.4951 -90.46939 -14.21892 264.42631 -521.61556 -380.4951 0 1099300 -380.49601 -380.49601 -2.7979065 2.7686006 -3.578457 -7.5838631 -380.49601 0 1099400 -380.49602 -380.49602 -1.4619034 -3.1586412 -1.4384065 0.21133754 -380.49602 0 1099500 -380.49602 -380.49602 0.75068138 1.0287982 0.8550976 0.36814831 -380.49602 0 1099600 -380.49602 -380.49602 -0.0043232854 0.0020381047 -0.022741867 0.0077339057 -380.49602 0 1099700 -380.49602 -380.49602 0.0003822902 0.00065193638 0.0011669739 -0.00067203964 -380.49602 0 1099800 -380.49602 -380.49602 -5.6661426e-06 5.8226026e-07 -1.0008166e-05 -7.5725223e-06 -380.49602 0 1099900 -380.49602 -380.49602 2.6738046e-08 -1.7467376e-07 -8.521359e-08 3.4010149e-07 -380.49602 0 1100000 -380.49602 -380.49602 -1.9460283e-08 -9.2347723e-09 -2.8766229e-08 -2.0379848e-08 -380.49602 0 1100005 -380.49602 -380.49602 4.9110599e-09 -6.9893442e-10 9.9976995e-09 5.4344146e-09 -380.49602 0 Loop time of 0.993775 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.495098691 -380.49602047 -380.49602047 Force two-norm initial, final = 0.517715 1.09474e-11 Force max component initial, final = 0.45563 8.73054e-12 Final line search alpha, max atom move = 1 8.73054e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81913 | 0.81913 | 0.81913 | 0.0 | 82.43 Neigh | 0.059259 | 0.059259 | 0.059259 | 0.0 | 5.96 Comm | 0.029228 | 0.029228 | 0.029228 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.08504 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100005 -380.56167 -380.56167 -95.863266 -160.49899 305.51061 -432.60142 -380.56167 0 1100100 -380.56233 -380.56233 6.7605707 4.5256647 8.836915 6.9191323 -380.56233 0 1100200 -380.56234 -380.56234 -1.8354599 -0.5113251 -1.409691 -3.5853636 -380.56234 0 1100300 -380.56235 -380.56235 -0.18502529 0.12933231 -1.1154835 0.43107534 -380.56235 0 1100400 -380.56235 -380.56235 -0.0027051453 0.057815125 0.021307614 -0.087238176 -380.56235 0 1100500 -380.56235 -380.56235 3.2407941e-05 4.0624025e-05 -1.7354957e-05 7.3954755e-05 -380.56235 0 1100600 -380.56235 -380.56235 1.2891011e-08 1.3746254e-06 -4.4999857e-07 -8.8595377e-07 -380.56235 0 1100700 -380.56235 -380.56235 6.403069e-08 1.241128e-07 -1.5156218e-08 8.3135493e-08 -380.56235 0 1100722 -380.56235 -380.56235 -1.3777168e-09 4.9595737e-08 -2.1857296e-08 -3.1871592e-08 -380.56235 0 Loop time of 0.886366 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.561667513 -380.562345402 -380.562345402 Force two-norm initial, final = 0.488373 5.51867e-11 Force max component initial, final = 0.377846 4.33183e-11 Final line search alpha, max atom move = 1 4.33183e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74308 | 0.74308 | 0.74308 | 0.0 | 83.83 Neigh | 0.038241 | 0.038241 | 0.038241 | 0.0 | 4.31 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 2.91 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.07821 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100722 -380.60292 -380.60292 -115.59024 -325.67852 299.7903 -320.8825 -380.60292 0 1100800 -380.60337 -380.60337 -0.065044797 0.41892952 0.32014196 -0.93420587 -380.60337 0 1100900 -380.60337 -380.60337 0.063568841 -0.16722332 -0.4246352 0.78256504 -380.60337 0 1101000 -380.60337 -380.60337 0.0025104293 0.0018930743 0.0028903883 0.0027478252 -380.60337 0 1101100 -380.60337 -380.60337 2.2536019e-05 2.1862178e-05 2.2362441e-05 2.3383439e-05 -380.60337 0 1101200 -380.60337 -380.60337 5.164012e-09 1.327724e-08 2.8062001e-08 -2.5847206e-08 -380.60337 0 1101243 -380.60337 -380.60337 -3.9415577e-09 -8.4454815e-09 -4.6738163e-10 -2.9118099e-09 -380.60337 0 Loop time of 0.633015 on 1 procs for 521 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 = -380.602924021 -380.603371766 -380.603371766 Force two-norm initial, final = 0.480882 8.07364e-12 Force max component initial, final = 0.284433 7.37669e-12 Final line search alpha, max atom move = 1 7.37669e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54069 | 0.54069 | 0.54069 | 0.0 | 85.42 Neigh | 0.018251 | 0.018251 | 0.018251 | 0.0 | 2.88 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.78 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.05573 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1101243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101243 -380.61976 -380.61976 -145.38236 -476.36635 244.26069 -204.04144 -380.61976 0 1101300 -380.62005 -380.62005 -6.5518084 -15.495043 -2.2800045 -1.8803774 -380.62005 0 1101400 -380.62005 -380.62005 -0.88309797 1.1184934 -1.7836256 -1.9841617 -380.62005 0 1101500 -380.62005 -380.62005 1.8297076 1.2751805 2.2147408 1.9992017 -380.62005 0 1101600 -380.62005 -380.62005 1.6043404 1.0906778 0.50564092 3.2167025 -380.62005 0 1101700 -380.62005 -380.62005 -0.0048381541 -0.032482774 -0.0086971319 0.026665444 -380.62005 0 1101800 -380.62005 -380.62005 0.022553866 0.016062289 0.02547543 0.026123878 -380.62005 0 1101900 -380.62005 -380.62005 -0.00027083014 -0.00037768064 0.00048495602 -0.00091976579 -380.62005 0 1102000 -380.62005 -380.62005 6.7497033e-07 2.6423352e-06 2.593674e-06 -3.2110982e-06 -380.62005 0 1102069 -380.62005 -380.62005 6.8257772e-09 4.3845424e-09 1.1891982e-08 4.2008072e-09 -380.62005 0 Loop time of 1.03109 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.61976468 -380.62005335 -380.62005335 Force two-norm initial, final = 0.502496 1.42806e-11 Force max component initial, final = 0.415998 1.03811e-11 Final line search alpha, max atom move = 1 1.03811e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89309 | 0.89309 | 0.89309 | 0.0 | 86.62 Neigh | 0.015553 | 0.015553 | 0.015553 | 0.0 | 1.51 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 2.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.10 Other | | 0.09303 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102069 -380.61343 -380.61343 -118.80962 -510.05958 218.06783 -64.437115 -380.61343 0 1102100 -380.61359 -380.61359 -8.0937296 -25.672618 -18.274098 19.665527 -380.61359 0 1102200 -380.61359 -380.61359 3.9271435 2.2951872 4.7660971 4.7201463 -380.61359 0 1102300 -380.61359 -380.61359 -0.36586911 -0.30138924 -0.98446256 0.18824448 -380.61359 0 1102400 -380.61359 -380.61359 -0.024475783 -0.16962494 -0.14033345 0.23653104 -380.61359 0 1102500 -380.61359 -380.61359 -0.00062261717 -0.0011669274 -0.0019310096 0.0012300854 -380.61359 0 1102600 -380.61359 -380.61359 -7.1455963e-05 -5.9958629e-05 -9.9145087e-05 -5.5264173e-05 -380.61359 0 1102700 -380.61359 -380.61359 -1.3908749e-08 2.3226205e-08 -1.9353695e-08 -4.5598757e-08 -380.61359 0 1102738 -380.61359 -380.61359 2.3795239e-08 2.6419335e-08 3.3029796e-08 1.1936586e-08 -380.61359 0 Loop time of 0.806392 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.613430445 -380.613591619 -380.613591619 Force two-norm initial, final = 0.488683 4.36162e-11 Force max component initial, final = 0.445373 2.88316e-11 Final line search alpha, max atom move = 1 2.88316e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70149 | 0.70149 | 0.70149 | 0.0 | 86.99 Neigh | 0.0080905 | 0.0080905 | 0.0080905 | 0.0 | 1.00 Comm | 0.022308 | 0.022308 | 0.022308 | 0.0 | 2.77 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.10 Other | | 0.07355 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102738 -380.58438 -380.58438 -29.11492 -420.31471 234.40943 98.560528 -380.58438 0 1102800 -380.58449 -380.58449 -3.5160154 -5.8382979 3.7733356 -8.4830839 -380.58449 0 1102900 -380.58449 -380.58449 -0.99631689 -1.7601238 -0.2042965 -1.0245304 -380.58449 0 1103000 -380.58449 -380.58449 -0.36078507 -0.95881253 -0.66495892 0.54141625 -380.58449 0 1103100 -380.58449 -380.58449 -0.032268663 0.11497964 0.16154425 -0.37332987 -380.58449 0 1103200 -380.58449 -380.58449 0.013532774 -0.025932682 -0.015868476 0.082399479 -380.58449 0 1103300 -380.58449 -380.58449 0.0038476668 0.00079947761 0.0086071678 0.0021363549 -380.58449 0 1103400 -380.58449 -380.58449 -0.0052811081 -0.0049918475 -0.0056488395 -0.0052026373 -380.58449 0 1103500 -380.58449 -380.58449 -1.3254427e-07 -2.0822203e-05 -2.1576426e-05 4.2000996e-05 -380.58449 0 1103580 -380.58449 -380.58449 1.8911502e-08 2.6065442e-08 -8.7358408e-09 3.9404905e-08 -380.58449 0 Loop time of 0.990149 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.584379381 -380.584487686 -380.584487686 Force two-norm initial, final = 0.429241 4.4708e-11 Force max component initial, final = 0.366979 3.44016e-11 Final line search alpha, max atom move = 1 3.44016e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8655 | 0.8655 | 0.8655 | 0.0 | 87.41 Neigh | 0.0058832 | 0.0058832 | 0.0058832 | 0.0 | 0.59 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 2.74 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.09052 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103580 -380.5342 -380.5342 90.650366 -272.715 261.35513 283.31097 -380.5342 0 1103600 -380.5344 -380.5344 -6.7177792 -41.752179 18.175722 3.4231189 -380.5344 0 1103700 -380.53443 -380.53443 4.4290431 5.1437914 6.4743873 1.6689504 -380.53443 0 1103800 -380.53443 -380.53443 -0.79530144 -3.0559519 0.82407515 -0.15402759 -380.53443 0 1103900 -380.53443 -380.53443 -0.21317025 -0.58427049 0.89145466 -0.94669492 -380.53443 0 1104000 -380.53443 -380.53443 0.17006215 0.39398508 0.081372214 0.034829148 -380.53443 0 1104100 -380.53443 -380.53443 0.4251946 0.23576088 0.32868309 0.71113981 -380.53443 0 1104200 -380.53443 -380.53443 -0.0096199413 0.019742889 -0.0062635669 -0.042339146 -380.53443 0 1104300 -380.53443 -380.53443 -0.00055575966 0.0026247814 -0.0015028287 -0.0027892316 -380.53443 0 1104400 -380.53443 -380.53443 -1.9760802e-06 -2.4464647e-05 -2.3817964e-05 4.235437e-05 -380.53443 0 1104490 -380.53443 -380.53443 -6.9405403e-09 -1.4224924e-08 -1.2010044e-08 5.4133478e-09 -380.53443 0 Loop time of 1.10511 on 1 procs for 910 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 = -380.534200391 -380.534428117 -380.534428117 Force two-norm initial, final = 0.413961 1.81041e-11 Force max component initial, final = 0.247355 1.24232e-11 Final line search alpha, max atom move = 1 1.24232e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95696 | 0.95696 | 0.95696 | 0.0 | 86.59 Neigh | 0.015628 | 0.015628 | 0.015628 | 0.0 | 1.41 Comm | 0.030613 | 0.030613 | 0.030613 | 0.0 | 2.77 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.09 Other | | 0.1006 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104490 -380.468 -380.468 194.29432 -166.46867 266.66231 482.68931 -380.468 0 1104500 -380.46846 -380.46846 -110.53948 -169.99549 -121.86408 -39.758889 -380.46846 0 1104600 -380.46868 -380.46868 -0.38194774 -1.7252408 -1.763127 2.3425246 -380.46868 0 1104700 -380.46868 -380.46868 0.61180631 0.28817864 2.5790776 -1.0318373 -380.46868 0 1104800 -380.46868 -380.46868 -0.13416058 0.59201604 0.012173478 -1.0066712 -380.46868 0 1104900 -380.46868 -380.46868 0.23070991 0.26561374 0.02302461 0.40349138 -380.46868 0 1105000 -380.46868 -380.46868 0.0033550674 -0.0070228146 0.0044466094 0.012641407 -380.46868 0 1105100 -380.46868 -380.46868 9.7884355e-06 2.8479559e-05 -5.2997003e-05 5.388275e-05 -380.46868 0 1105200 -380.46868 -380.46868 -7.9452285e-07 -6.5568546e-07 -1.4924999e-06 -2.3538316e-07 -380.46868 0 1105300 -380.46868 -380.46868 1.5973333e-08 7.8475499e-09 2.5357624e-08 1.4714824e-08 -380.46868 0 1105354 -380.46868 -380.46868 2.6561763e-09 2.1403849e-09 3.3030003e-09 2.5251435e-09 -380.46868 0 Loop time of 1.04946 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.468004668 -380.468684988 -380.468684988 Force two-norm initial, final = 0.509588 4.27658e-12 Force max component initial, final = 0.421452 2.88399e-12 Final line search alpha, max atom move = 1 2.88399e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89388 | 0.89388 | 0.89388 | 0.0 | 85.17 Neigh | 0.031179 | 0.031179 | 0.031179 | 0.0 | 2.97 Comm | 0.029625 | 0.029625 | 0.029625 | 0.0 | 2.82 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.10 Other | | 0.09357 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105354 -380.39444 -380.39444 228.73838 -171.47251 240.34401 617.34365 -380.39444 0 1105400 -380.39566 -380.39566 13.284842 21.087163 14.916943 3.8504209 -380.39566 0 1105500 -380.3957 -380.3957 -9.5827667 -12.647774 -6.5593603 -9.5411658 -380.3957 0 1105600 -380.3957 -380.3957 0.33095285 0.64695227 0.93113258 -0.58522631 -380.3957 0 1105700 -380.3957 -380.3957 0.52956308 0.49086454 -0.89426791 1.9920926 -380.3957 0 1105800 -380.3957 -380.3957 0.0047109189 -0.030407044 0.026299686 0.018240115 -380.3957 0 1105900 -380.3957 -380.3957 2.9036102e-06 7.2472119e-06 5.3426245e-06 -3.8790059e-06 -380.3957 0 1106000 -380.3957 -380.3957 6.9459798e-07 1.0022292e-06 -8.4635536e-07 1.9279202e-06 -380.3957 0 1106094 -380.3957 -380.3957 -5.2064509e-09 -5.4820737e-09 -5.7570355e-09 -4.3802435e-09 -380.3957 0 Loop time of 0.931242 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394436431 -380.395703668 -380.395703668 Force two-norm initial, final = 0.608923 8.81416e-12 Force max component initial, final = 0.53909 5.02772e-12 Final line search alpha, max atom move = 1 5.02772e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76489 | 0.76489 | 0.76489 | 0.0 | 82.14 Neigh | 0.058243 | 0.058243 | 0.058243 | 0.0 | 6.25 Comm | 0.027303 | 0.027303 | 0.027303 | 0.0 | 2.93 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.09 Other | | 0.07983 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1106094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106094 -380.3231 -380.3231 205.69979 -211.93514 207.31854 621.71599 -380.3231 0 1106100 -380.32401 -380.32401 -25.600469 77.387374 -197.20041 43.011626 -380.32401 0 1106200 -380.3245 -380.3245 3.6400863 16.028694 -15.004121 9.8956852 -380.3245 0 1106300 -380.3245 -380.3245 -2.6303731 -2.0779753 -3.4687829 -2.3443611 -380.3245 0 1106400 -380.3245 -380.3245 -0.0058785819 0.0084841823 0.023451481 -0.049571409 -380.3245 0 1106500 -380.3245 -380.3245 7.7672646e-05 8.8954152e-05 6.6373991e-05 7.7689797e-05 -380.3245 0 1106600 -380.3245 -380.3245 1.3757617e-08 3.1746598e-08 -3.3761332e-08 4.3287585e-08 -380.3245 0 1106618 -380.3245 -380.3245 1.2781473e-09 3.9237782e-10 1.7029148e-09 1.7391492e-09 -380.3245 0 Loop time of 0.685088 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.323104759 -380.324504686 -380.324504686 Force two-norm initial, final = 0.614031 4.32788e-12 Force max component initial, final = 0.542991 1.51873e-12 Final line search alpha, max atom move = 1 1.51873e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56239 | 0.56239 | 0.56239 | 0.0 | 82.09 Neigh | 0.041204 | 0.041204 | 0.041204 | 0.0 | 6.01 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 3.00 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.09 Other | | 0.06019 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106618 -380.26082 -380.26082 95.206767 -360.64058 156.4709 489.78998 -380.26082 0 1106700 -380.26173 -380.26173 -6.6300455 -2.1428818 -19.637351 1.8900965 -380.26173 0 1106800 -380.26174 -380.26174 -0.32221074 3.0234062 -1.5601577 -2.4298807 -380.26174 0 1106900 -380.26174 -380.26174 -0.88689708 -2.4844942 -0.41548974 0.23929266 -380.26174 0 1107000 -380.26174 -380.26174 -0.28020133 -0.48306362 -0.12425989 -0.23328047 -380.26174 0 1107100 -380.26174 -380.26174 -0.00066985466 -0.0009960467 -0.00031066719 -0.00070285011 -380.26174 0 1107200 -380.26174 -380.26174 -2.5474716e-07 -2.6480359e-07 -2.0174901e-07 -2.9768888e-07 -380.26174 0 1107300 -380.26174 -380.26174 -2.7204052e-09 -1.6693232e-09 -2.8863459e-09 -3.6055465e-09 -380.26174 0 1107369 -380.26174 -380.26174 1.7342926e-09 2.5990016e-09 -1.2777467e-09 3.8816229e-09 -380.26174 0 Loop time of 0.934927 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.260820001 -380.261740925 -380.261740925 Force two-norm initial, final = 0.557033 4.8489e-12 Force max component initial, final = 0.427833 3.39003e-12 Final line search alpha, max atom move = 1 3.39003e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78473 | 0.78473 | 0.78473 | 0.0 | 83.93 Neigh | 0.039541 | 0.039541 | 0.039541 | 0.0 | 4.23 Comm | 0.026805 | 0.026805 | 0.026805 | 0.0 | 2.87 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.09 Other | | 0.08285 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1107369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107369 -380.2119 -380.2119 7.3725307 -383.97793 94.030888 312.06463 -380.2119 0 1107400 -380.21229 -380.21229 -20.226709 -14.724209 -25.848421 -20.107496 -380.21229 0 1107500 -380.2123 -380.2123 -7.3188817 -3.4043662 -9.6229711 -8.9293078 -380.2123 0 1107600 -380.21231 -380.21231 -0.27486712 0.21190848 0.67770965 -1.7142195 -380.21231 0 1107700 -380.21231 -380.21231 0.0027943947 -0.0084291366 0.037813199 -0.021000878 -380.21231 0 1107743 -380.21231 -380.21231 0.00041786029 0.010865859 -0.0074235143 -0.0021887638 -380.21231 0 Loop time of 0.452189 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.21189975 -380.212305885 -380.212305885 Force two-norm initial, final = 0.444198 1.19927e-05 Force max component initial, final = 0.335431 9.49437e-06 Final line search alpha, max atom move = 1 9.49437e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36959 | 0.36959 | 0.36959 | 0.0 | 81.73 Neigh | 0.030439 | 0.030439 | 0.030439 | 0.0 | 6.73 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 2.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.0382 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 52 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107743 -380.18207 -380.18207 -27.098366 -236.08538 29.321272 125.46901 -380.18207 0 1107800 -380.18216 -380.18216 5.3994984 15.244837 1.553293 -0.59963491 -380.18216 0 1107900 -380.18216 -380.18216 0.2956158 2.5672142 -1.0835139 -0.5968528 -380.18216 0 1108000 -380.18216 -380.18216 0.41536918 -0.39921852 0.35291795 1.2924081 -380.18216 0 1108100 -380.18217 -380.18217 -0.037615898 -0.44670733 0.12234305 0.21151658 -380.18217 0 1108200 -380.18217 -380.18217 0.0079807019 0.010091817 0.0096411226 0.0042091658 -380.18217 0 1108300 -380.18217 -380.18217 3.4005794e-06 1.9447294e-06 1.6068822e-06 6.6501268e-06 -380.18217 0 1108400 -380.18217 -380.18217 -4.2697281e-09 -6.7680174e-09 -1.4902961e-08 8.8617942e-09 -380.18217 0 1108500 -380.18217 -380.18217 2.7126459e-09 -7.6655928e-09 -7.4247895e-09 2.322832e-08 -380.18217 0 1108513 -380.18217 -380.18217 -1.9299943e-09 -4.0276413e-09 -3.6415289e-09 1.8791874e-09 -380.18217 0 Loop time of 0.902192 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.182073936 -380.182165042 -380.182165042 Force two-norm initial, final = 0.236573 6.96382e-12 Force max component initial, final = 0.20624 3.51889e-12 Final line search alpha, max atom move = 1 3.51889e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78569 | 0.78569 | 0.78569 | 0.0 | 87.09 Neigh | 0.007134 | 0.007134 | 0.007134 | 0.0 | 0.79 Comm | 0.024792 | 0.024792 | 0.024792 | 0.0 | 2.75 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.08356 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1108513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108513 -380.17552 -380.17552 -41.915268 -30.602017 -35.660561 -59.483227 -380.17552 0 1108600 -380.17554 -380.17554 0.5046676 2.2610937 0.87442405 -1.6215149 -380.17554 0 1108700 -380.17555 -380.17555 -1.4595642 -2.388589 1.98022 -3.9703237 -380.17555 0 1108800 -380.17555 -380.17555 -1.5392017 -2.4500488 -1.3592845 -0.80827181 -380.17555 0 1108900 -380.17555 -380.17555 -0.077797014 -0.24489229 0.036844901 -0.02534365 -380.17555 0 1109000 -380.17555 -380.17555 0.00085064316 -0.019577526 0.020947225 0.0011822312 -380.17555 0 1109100 -380.17555 -380.17555 1.4854911e-05 1.3144818e-05 1.1327434e-05 2.0092482e-05 -380.17555 0 1109200 -380.17555 -380.17555 8.6620049e-08 -3.1519541e-07 1.7867839e-06 -1.2117284e-06 -380.17555 0 1109300 -380.17555 -380.17555 -1.9984788e-08 -2.8447946e-09 -1.9437597e-08 -3.7671971e-08 -380.17555 0 1109338 -380.17555 -380.17555 3.7500678e-09 8.2180953e-09 3.5984856e-09 -5.6637759e-10 -380.17555 0 Loop time of 1.01862 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.175516828 -380.175546106 -380.175546106 Force two-norm initial, final = 0.0681734 1.02723e-11 Force max component initial, final = 0.0519627 7.17893e-12 Final line search alpha, max atom move = 1 7.17893e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88273 | 0.88273 | 0.88273 | 0.0 | 86.66 Neigh | 0.011923 | 0.011923 | 0.011923 | 0.0 | 1.17 Comm | 0.028355 | 0.028355 | 0.028355 | 0.0 | 2.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.11 Other | | 0.09432 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1109338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109338 -380.19264 -380.19264 -52.882915 165.83652 -97.598655 -226.88661 -380.19264 0 1109400 -380.19286 -380.19286 10.649381 16.37818 4.8185666 10.751395 -380.19286 0 1109500 -380.19287 -380.19287 6.6362644 12.895684 5.2515397 1.7615699 -380.19287 0 1109600 -380.19287 -380.19287 0.19102758 -0.90577593 0.12825704 1.3506016 -380.19287 0 1109700 -380.19287 -380.19287 -0.080730665 -0.069552087 -0.079110337 -0.09352957 -380.19287 0 1109789 -380.19287 -380.19287 9.1635842e-06 -5.828744e-05 -4.8007386e-05 0.00013378558 -380.19287 0 Loop time of 0.585399 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.192640379 -380.192869131 -380.192869131 Force two-norm initial, final = 0.263971 2.36833e-07 Force max component initial, final = 0.198194 1.16874e-07 Final line search alpha, max atom move = 1 1.16874e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47005 | 0.47005 | 0.47005 | 0.0 | 80.30 Neigh | 0.046227 | 0.046227 | 0.046227 | 0.0 | 7.90 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 3.08 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.05043 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1109789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109789 -380.23053 -380.23053 -93.192726 263.43531 -158.03579 -384.9777 -380.23053 0 1109800 -380.23104 -380.23104 -71.32074 -144.47803 -201.66 132.17581 -380.23104 0 1109900 -380.23119 -380.23119 2.955402 -8.0567208 4.817349 12.105578 -380.23119 0 1110000 -380.23119 -380.23119 0.021049788 -0.078840395 0.016550946 0.12543881 -380.23119 0 1110100 -380.23119 -380.23119 -0.0017208276 -0.00090461378 -0.0023558971 -0.001901972 -380.23119 0 1110200 -380.23119 -380.23119 1.4332914e-05 1.4104656e-05 1.4262756e-05 1.463133e-05 -380.23119 0 1110300 -380.23119 -380.23119 -1.5664439e-09 1.1203976e-09 2.3170033e-09 -8.1367324e-09 -380.23119 0 1110361 -380.23119 -380.23119 3.8993582e-09 3.021402e-09 1.1987718e-08 -3.3110451e-09 -380.23119 0 Loop time of 0.713345 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.230534578 -380.231188198 -380.231188198 Force two-norm initial, final = 0.43736 1.15827e-11 Force max component initial, final = 0.336275 1.04708e-11 Final line search alpha, max atom move = 1 1.04708e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60062 | 0.60062 | 0.60062 | 0.0 | 84.20 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 3.84 Comm | 0.020493 | 0.020493 | 0.020493 | 0.0 | 2.87 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.06401 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 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 : 1110361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110361 -380.2856 -380.2856 -188.25081 183.84702 -215.31513 -533.28433 -380.2856 0 1110400 -380.28673 -380.28673 -1.6345536 -2.9554033 9.5338854 -11.482143 -380.28673 0 1110500 -380.28683 -380.28683 2.2992445 -4.1103314 1.2770458 9.7310191 -380.28683 0 1110600 -380.28683 -380.28683 1.6645865 2.4748798 2.0339209 0.48495863 -380.28683 0 1110700 -380.28683 -380.28683 -0.85001405 -1.0871968 -0.8737902 -0.58905519 -380.28683 0 1110800 -380.28683 -380.28683 0.00061320226 -0.00033956713 -0.0016636963 0.0038428702 -380.28683 0 1110900 -380.28683 -380.28683 4.3038343e-05 -0.00034562226 -0.00021835943 0.00069309672 -380.28683 0 1111000 -380.28683 -380.28683 4.4121e-06 3.2234017e-06 2.1439254e-06 7.8689728e-06 -380.28683 0 1111012 -380.28683 -380.28683 3.2552168e-07 2.8848894e-07 2.3780301e-07 4.502731e-07 -380.28683 0 Loop time of 0.805948 on 1 procs for 651 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 = -380.285599395 -380.286833431 -380.286833431 Force two-norm initial, final = 0.538923 7.87472e-10 Force max component initial, final = 0.465775 3.9331e-10 Final line search alpha, max atom move = 1 3.9331e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67283 | 0.67283 | 0.67283 | 0.0 | 83.48 Neigh | 0.036652 | 0.036652 | 0.036652 | 0.0 | 4.55 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 2.92 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.07197 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1111012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111012 -380.35313 -380.35313 -221.28125 166.70078 -258.83544 -571.70909 -380.35313 0 1111100 -380.35447 -380.35447 9.6826796 -10.300304 15.542728 23.805615 -380.35447 0 1111200 -380.35448 -380.35448 -1.086871 0.79266952 -0.68926102 -3.3640216 -380.35448 0 1111300 -380.35448 -380.35448 -0.06652166 0.0041510944 0.19160945 -0.39532553 -380.35448 0 1111400 -380.35448 -380.35448 0.049592114 0.018493435 0.014724315 0.11555859 -380.35448 0 1111500 -380.35448 -380.35448 -5.5694149e-06 1.7895309e-06 -8.6929189e-06 -9.8048567e-06 -380.35448 0 1111600 -380.35448 -380.35448 1.5716813e-07 1.6829159e-07 1.4486088e-07 1.5835193e-07 -380.35448 0 1111700 -380.35448 -380.35448 -1.5732034e-09 -4.0019714e-09 3.6200304e-09 -4.3376692e-09 -380.35448 0 1111709 -380.35448 -380.35448 1.2659095e-08 5.5969122e-09 1.9381928e-08 1.2998446e-08 -380.35448 0 Loop time of 0.904589 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.353133881 -380.354479928 -380.354479928 Force two-norm initial, final = 0.579262 2.13416e-11 Force max component initial, final = 0.49925 1.69236e-11 Final line search alpha, max atom move = 1 1.69236e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74351 | 0.74351 | 0.74351 | 0.0 | 82.19 Neigh | 0.052481 | 0.052481 | 0.052481 | 0.0 | 5.80 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 2.97 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08068 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111709 -380.42338 -380.42338 -181.24309 215.87808 -298.57649 -461.03085 -380.42338 0 1111800 -380.4242 -380.4242 0.79105823 15.044976 -9.2081435 -3.4636577 -380.4242 0 1111900 -380.4242 -380.4242 0.47034326 0.72921038 0.50894547 0.17287392 -380.4242 0 1112000 -380.4242 -380.4242 -0.3204718 -0.36770524 -0.46502123 -0.12868893 -380.4242 0 1112100 -380.4242 -380.4242 -0.0075586503 -0.0080891444 -0.0064512689 -0.0081355377 -380.4242 0 1112200 -380.4242 -380.4242 -0.00018203648 -0.00072537262 0.00042352075 -0.00024425758 -380.4242 0 1112300 -380.4242 -380.4242 -8.8267227e-09 -2.148409e-08 1.5304319e-09 -6.52651e-09 -380.4242 0 1112400 -380.4242 -380.4242 -2.710995e-08 -2.7082786e-08 -3.0144255e-08 -2.4102808e-08 -380.4242 0 1112484 -380.4242 -380.4242 -5.2550567e-09 -4.4396348e-09 -3.5098473e-09 -7.815688e-09 -380.4242 0 Loop time of 0.927374 on 1 procs for 775 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423383017 -380.42419842 -380.42419842 Force two-norm initial, final = 0.523433 9.20167e-12 Force max component initial, final = 0.402524 6.82431e-12 Final line search alpha, max atom move = 1 6.82431e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79839 | 0.79839 | 0.79839 | 0.0 | 86.09 Neigh | 0.016871 | 0.016871 | 0.016871 | 0.0 | 1.82 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 2.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.10 Other | | 0.08507 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112484 -380.48449 -380.48449 -80.510807 325.28594 -316.63253 -250.18583 -380.48449 0 1112500 -380.48472 -380.48472 -14.873026 -22.20015 -11.960166 -10.458762 -380.48472 0 1112600 -380.48476 -380.48476 -0.86682285 -11.661417 -4.8832934 13.944242 -380.48476 0 1112700 -380.48476 -380.48476 -0.61992977 -0.75684673 -0.086018004 -1.0169246 -380.48476 0 1112800 -380.48476 -380.48476 -0.24289107 -0.00090824923 -0.34460813 -0.38315684 -380.48476 0 1112900 -380.48476 -380.48476 -0.52653541 -1.4139102 1.2474979 -1.413194 -380.48476 0 1113000 -380.48476 -380.48476 0.0099417529 0.0090370842 0.0092791789 0.011508996 -380.48476 0 1113050 -380.48476 -380.48476 5.8040858e-05 0.0011640392 -0.0022067449 0.0012168283 -380.48476 0 Loop time of 0.669795 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.484494041 -380.484759969 -380.484759969 Force two-norm initial, final = 0.454602 3.22951e-06 Force max component initial, final = 0.283967 1.92675e-06 Final line search alpha, max atom move = 1 1.92675e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57424 | 0.57424 | 0.57424 | 0.0 | 85.73 Neigh | 0.014397 | 0.014397 | 0.014397 | 0.0 | 2.15 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.84 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.10 Other | | 0.0613 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1113050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113050 -380.5269 -380.5269 44.814016 484.26563 -297.94061 -51.882974 -380.5269 0 1113100 -380.52703 -380.52703 3.9172324 2.3467118 2.4160823 6.9889031 -380.52703 0 1113200 -380.52703 -380.52703 -2.1527211 -0.98744862 -3.2731011 -2.1976135 -380.52703 0 1113300 -380.52703 -380.52703 0.0076890836 -0.16000152 1.6879976 -1.5049288 -380.52703 0 1113400 -380.52703 -380.52703 0.126859 -0.32693737 0.80889255 -0.10137816 -380.52703 0 1113500 -380.52703 -380.52703 0.0058318605 0.063197815 -0.078896231 0.033193998 -380.52703 0 1113600 -380.52703 -380.52703 0.0034728536 0.0028800115 0.0012498391 0.0062887101 -380.52703 0 1113652 -380.52703 -380.52703 4.3102833e-05 6.3416225e-05 5.7854546e-05 8.0377279e-06 -380.52703 0 Loop time of 0.71914 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526902478 -380.52703127 -380.52703127 Force two-norm initial, final = 0.498575 9.85477e-08 Force max component initial, final = 0.422727 5.53401e-08 Final line search alpha, max atom move = 1 5.53401e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6227 | 0.6227 | 0.6227 | 0.0 | 86.59 Neigh | 0.0069077 | 0.0069077 | 0.0069077 | 0.0 | 0.96 Comm | 0.020524 | 0.020524 | 0.020524 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.06816 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1113652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113652 -380.54621 -380.54621 145.71005 591.93345 -269.47054 114.66724 -380.54621 0 1113700 -380.54642 -380.54642 -3.1004965 0.89942215 -11.415361 1.2144493 -380.54642 0 1113800 -380.54642 -380.54642 -0.95030337 -1.002165 -3.1703354 1.3215903 -380.54642 0 1113900 -380.54642 -380.54642 -0.41119317 -0.57272834 -0.5710967 -0.089754476 -380.54642 0 1114000 -380.54642 -380.54642 -0.033107639 -0.053142883 -0.016537286 -0.029642749 -380.54642 0 1114100 -380.54642 -380.54642 -0.00072372298 -0.00019231351 -0.0013023934 -0.00067646199 -380.54642 0 1114200 -380.54642 -380.54642 -3.6893156e-07 -1.7011776e-07 -5.3127865e-07 -4.0539828e-07 -380.54642 0 1114300 -380.54642 -380.54642 -2.0499416e-09 -3.3943489e-09 -4.5970504e-09 1.8415746e-09 -380.54642 0 1114330 -380.54642 -380.54642 3.1441673e-09 3.4411047e-09 2.7583489e-09 3.2330484e-09 -380.54642 0 Loop time of 0.793442 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.546208606 -380.546419617 -380.546419617 Force two-norm initial, final = 0.577396 6.81414e-12 Force max component initial, final = 0.516728 3.00309e-12 Final line search alpha, max atom move = 1 3.00309e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68252 | 0.68252 | 0.68252 | 0.0 | 86.02 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 1.69 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 2.85 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.0739 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114330 -380.54136 -380.54136 187.85698 587.3751 -266.74668 242.94253 -380.54136 0 1114400 -380.54171 -380.54171 -2.1783166 -2.8181841 -0.85005945 -2.8667063 -380.54171 0 1114500 -380.54171 -380.54171 1.9040769 3.6176066 1.4808646 0.6137595 -380.54171 0 1114600 -380.54171 -380.54171 -0.011714668 -0.01691589 -0.033076468 0.014848354 -380.54171 0 1114700 -380.54171 -380.54171 7.4850349e-05 0.00037272931 -0.00023841243 9.023417e-05 -380.54171 0 1114800 -380.54171 -380.54171 1.4147353e-07 -5.1925213e-06 7.7958636e-06 -2.1789218e-06 -380.54171 0 1114900 -380.54171 -380.54171 -1.935506e-08 5.560888e-09 -3.5195598e-08 -2.8430471e-08 -380.54171 0 1114934 -380.54171 -380.54171 6.3477577e-09 5.3044333e-09 8.6672324e-09 5.0716076e-09 -380.54171 0 Loop time of 0.716431 on 1 procs for 604 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 = -380.541355428 -380.541713548 -380.541713548 Force two-norm initial, final = 0.60377 1.2536e-11 Force max component initial, final = 0.512801 7.57011e-12 Final line search alpha, max atom move = 1 7.57011e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6087 | 0.6087 | 0.6087 | 0.0 | 84.96 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 2.77 Comm | 0.020822 | 0.020822 | 0.020822 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.06627 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114934 -380.51219 -380.51219 153.78294 451.0271 -307.05185 317.37358 -380.51219 0 1115000 -380.51264 -380.51264 -4.8699648 -6.7149604 -5.0364011 -2.858533 -380.51264 0 1115100 -380.51265 -380.51265 3.9146434 3.522092 4.6279835 3.5938547 -380.51265 0 1115200 -380.51265 -380.51265 -0.032776902 -0.045854384 -0.032146681 -0.020329641 -380.51265 0 1115300 -380.51265 -380.51265 -0.00055258833 -0.0038576627 -0.0022267622 0.0044266599 -380.51265 0 1115400 -380.51265 -380.51265 -1.0464635e-07 4.7818313e-07 -5.204926e-07 -2.7162957e-07 -380.51265 0 1115500 -380.51265 -380.51265 -2.412618e-08 -1.6638177e-08 -2.9645888e-08 -2.6094476e-08 -380.51265 0 1115535 -380.51265 -380.51265 -4.3914131e-09 2.9594377e-11 -7.7801229e-09 -5.4237108e-09 -380.51265 0 Loop time of 0.708917 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.512191478 -380.512648902 -380.512648902 Force two-norm initial, final = 0.554002 9.37364e-12 Force max component initial, final = 0.393819 6.79613e-12 Final line search alpha, max atom move = 1 6.79613e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59695 | 0.59695 | 0.59695 | 0.0 | 84.21 Neigh | 0.025454 | 0.025454 | 0.025454 | 0.0 | 3.59 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 2.92 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.10 Other | | 0.06497 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115535 -380.45857 -380.45857 100.66236 263.06278 -327.23829 366.16258 -380.45857 0 1115600 -380.45909 -380.45909 -1.8935228 -9.0623305 14.453307 -11.071545 -380.45909 0 1115700 -380.4591 -380.4591 -0.17755498 -0.93590702 0.0099443626 0.39329771 -380.4591 0 1115800 -380.4591 -380.4591 -0.83669496 -0.92505293 -0.66151042 -0.92352153 -380.4591 0 1115900 -380.4591 -380.4591 0.013775357 0.018452467 0.0084504343 0.014423168 -380.4591 0 1116000 -380.4591 -380.4591 -5.3456318e-06 -2.6310345e-05 2.1867908e-05 -1.1594458e-05 -380.4591 0 1116008 -380.4591 -380.4591 -4.5105949e-05 -5.1545477e-05 -3.930335e-05 -4.4469021e-05 -380.4591 0 Loop time of 0.562488 on 1 procs for 473 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 = -380.458566477 -380.459100674 -380.459100674 Force two-norm initial, final = 0.490497 8.74702e-08 Force max component initial, final = 0.319759 4.50104e-08 Final line search alpha, max atom move = 1 4.50104e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47325 | 0.47325 | 0.47325 | 0.0 | 84.13 Neigh | 0.02148 | 0.02148 | 0.02148 | 0.0 | 3.82 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 2.92 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.10 Other | | 0.05065 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116008 -380.38178 -380.38178 73.181257 102.63372 -292.29545 409.2055 -380.38178 0 1116100 -380.3824 -380.3824 12.057646 17.854146 8.4960877 9.822705 -380.3824 0 1116200 -380.38241 -380.38241 1.3731842 -1.9353963 4.9454357 1.109513 -380.38241 0 1116300 -380.38241 -380.38241 0.31902576 0.53863388 0.81724103 -0.39879762 -380.38241 0 1116400 -380.38241 -380.38241 0.0099809655 -0.046573338 0.075111919 0.001404316 -380.38241 0 1116500 -380.38241 -380.38241 0.004738862 0.0058833744 0.0044518159 0.0038813958 -380.38241 0 1116600 -380.38241 -380.38241 4.6551987e-07 -5.1422072e-06 5.4731783e-06 1.0655885e-06 -380.38241 0 1116700 -380.38241 -380.38241 7.7341659e-09 9.1639303e-09 4.980961e-09 9.0576063e-09 -380.38241 0 1116800 -380.38241 -380.38241 2.9045033e-10 2.0555299e-09 -5.2500188e-09 4.0658399e-09 -380.38241 0 1116813 -380.38241 -380.38241 -1.5333172e-09 3.5485874e-09 7.1905523e-11 -8.2204444e-09 -380.38241 0 Loop time of 0.968201 on 1 procs for 805 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 = -380.381779148 -380.382408839 -380.382408839 Force two-norm initial, final = 0.453965 8.06416e-12 Force max component initial, final = 0.357381 7.17825e-12 Final line search alpha, max atom move = 1 7.17825e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81012 | 0.81012 | 0.81012 | 0.0 | 83.67 Neigh | 0.039445 | 0.039445 | 0.039445 | 0.0 | 4.07 Comm | 0.02875 | 0.02875 | 0.02875 | 0.0 | 2.97 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.08875 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1116813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116813 -380.28452 -380.28452 48.776135 -51.331729 -234.44708 432.10721 -380.28452 0 1116900 -380.28523 -380.28523 -1.8183526 -2.3661743 -2.899689 -0.18919447 -380.28523 0 1117000 -380.28524 -380.28524 0.24278231 -0.28472767 0.51243009 0.5006445 -380.28524 0 1117100 -380.28524 -380.28524 0.23368427 -0.42269339 0.87153797 0.25220824 -380.28524 0 1117200 -380.28524 -380.28524 0.03884751 0.044626352 -0.01734814 0.089264317 -380.28524 0 1117300 -380.28524 -380.28524 0.0023989038 -0.0036079806 0.0076925168 0.0031121754 -380.28524 0 1117400 -380.28524 -380.28524 0.00015628841 0.00017120381 0.00039381475 -9.6153343e-05 -380.28524 0 1117500 -380.28524 -380.28524 1.2707444e-06 5.6167947e-07 1.4683225e-06 1.7822312e-06 -380.28524 0 1117600 -380.28524 -380.28524 -1.2069405e-08 -1.2939036e-08 -1.361416e-08 -9.65502e-09 -380.28524 0 1117651 -380.28524 -380.28524 9.1293684e-11 8.2689711e-10 1.8778208e-09 -2.4308368e-09 -380.28524 0 Loop time of 0.995121 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284522524 -380.285239471 -380.285239471 Force two-norm initial, final = 0.43935 3.71265e-12 Force max component initial, final = 0.377412 2.12276e-12 Final line search alpha, max atom move = 1 2.12276e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84348 | 0.84348 | 0.84348 | 0.0 | 84.76 Neigh | 0.030364 | 0.030364 | 0.030364 | 0.0 | 3.05 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 2.89 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.10 Other | | 0.09136 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117651 -380.16991 -380.16991 26.857593 -193.22545 -178.50809 452.30632 -380.16991 0 1117700 -380.17078 -380.17078 13.741303 12.024154 7.6675572 21.532199 -380.17078 0 1117800 -380.17081 -380.17081 0.36598188 0.30957108 1.7522414 -0.9638668 -380.17081 0 1117900 -380.17082 -380.17082 -0.073637219 -0.029226891 -0.18573061 -0.0059541561 -380.17082 0 1118000 -380.17082 -380.17082 0.037295981 0.088747967 -0.078060168 0.10120014 -380.17082 0 1118100 -380.17082 -380.17082 0.00081743859 0.00076926276 0.0014891578 0.0001938952 -380.17082 0 1118200 -380.17082 -380.17082 2.3490773e-07 7.0887e-06 -7.8143598e-06 1.4303829e-06 -380.17082 0 1118300 -380.17082 -380.17082 -6.8711475e-09 4.033784e-08 2.3839649e-08 -8.4790931e-08 -380.17082 0 1118354 -380.17082 -380.17082 -1.9571915e-09 -2.2886554e-09 -2.6608205e-09 -9.2209881e-10 -380.17082 0 Loop time of 0.842327 on 1 procs for 703 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.169908421 -380.170815054 -380.170815054 Force two-norm initial, final = 0.467178 3.58363e-12 Force max component initial, final = 0.395079 2.32444e-12 Final line search alpha, max atom move = 1 2.32444e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69506 | 0.69506 | 0.69506 | 0.0 | 82.52 Neigh | 0.046126 | 0.046126 | 0.046126 | 0.0 | 5.48 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.00 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07492 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 84 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 : 1118354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118354 -380.04136 -380.04136 0.54753054 -341.29958 -143.69638 486.63855 -380.04136 0 1118400 -380.04264 -380.04264 -9.5679604 45.366799 -33.147582 -40.923098 -380.04264 0 1118500 -380.0427 -380.0427 7.6326724 7.9229551 8.1121806 6.8628816 -380.0427 0 1118600 -380.0427 -380.0427 2.5933197 2.4846447 1.3825608 3.9127537 -380.0427 0 1118700 -380.0427 -380.0427 -0.28553461 -0.7194958 -0.29689336 0.15978533 -380.0427 0 1118800 -380.0427 -380.0427 0.0018264362 0.0058426888 0.020430034 -0.020793414 -380.0427 0 1118858 -380.0427 -380.0427 0.0015194322 0.0019702463 0.0011553474 0.001432703 -380.0427 0 Loop time of 0.616743 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.041359545 -380.042698671 -380.042698671 Force two-norm initial, final = 0.547704 2.43286e-06 Force max component initial, final = 0.425089 1.72155e-06 Final line search alpha, max atom move = 1 1.72155e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50986 | 0.50986 | 0.50986 | 0.0 | 82.67 Neigh | 0.032789 | 0.032789 | 0.032789 | 0.0 | 5.32 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 3.02 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.10 Other | | 0.05473 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118858 -379.90303 -379.90303 -16.009132 -454.48113 -114.12389 520.57762 -379.90303 0 1118900 -379.90487 -379.90487 -36.660515 -72.02802 -20.856243 -17.097283 -379.90487 0 1119000 -379.90497 -379.90497 0.6567495 7.7798172 -5.8679908 0.05842214 -379.90497 0 1119100 -379.90497 -379.90497 -0.23467116 1.3014549 0.37549952 -2.3809679 -379.90497 0 1119200 -379.90497 -379.90497 -0.12414394 0.14018903 -0.087994741 -0.4246261 -379.90497 0 1119300 -379.90497 -379.90497 0.0004578317 0.0032421289 0.00089924345 -0.0027678772 -379.90497 0 1119400 -379.90497 -379.90497 4.3055837e-06 6.5273353e-06 -3.2284094e-05 3.867351e-05 -379.90497 0 1119500 -379.90497 -379.90497 7.2166334e-08 -6.9661294e-08 1.2906061e-07 1.5709969e-07 -379.90497 0 1119600 -379.90497 -379.90497 5.8002559e-09 -3.8145881e-09 2.5857103e-08 -4.6417473e-09 -379.90497 0 1119608 -379.90497 -379.90497 -5.8424857e-09 -4.2432045e-09 -4.1570532e-09 -9.1271995e-09 -379.90497 0 Loop time of 0.925594 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.9030298 -379.90497028 -379.90497028 Force two-norm initial, final = 0.629231 1.06171e-11 Force max component initial, final = 0.454757 7.97107e-12 Final line search alpha, max atom move = 1 7.97107e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77499 | 0.77499 | 0.77499 | 0.0 | 83.73 Neigh | 0.037799 | 0.037799 | 0.037799 | 0.0 | 4.08 Comm | 0.027223 | 0.027223 | 0.027223 | 0.0 | 2.94 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.08449 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119608 -379.95485 -379.95485 5.6984879 -10.71472 199.13866 -171.32847 -379.95485 0 1119700 -379.95505 -379.95505 0.41044403 -3.8418764 1.08758 3.9856284 -379.95505 0 1119800 -379.95505 -379.95505 -0.27605627 -0.25030593 -0.13282164 -0.44504126 -379.95505 0 1119900 -379.95505 -379.95505 -0.087934945 -0.16797041 -0.12296324 0.027128812 -379.95505 0 1120000 -379.95505 -379.95505 -5.5523839e-06 -0.00024693975 0.00012730874 0.00010297385 -379.95505 0 1120100 -379.95505 -379.95505 -2.5761499e-07 -1.8009743e-07 -3.5840972e-07 -2.3433781e-07 -379.95505 0 1120200 -379.95505 -379.95505 -3.3838979e-09 1.1591465e-08 -4.6362658e-09 -1.7106893e-08 -379.95505 0 1120246 -379.95505 -379.95505 2.485387e-09 5.3229057e-09 -1.5153755e-09 3.6486307e-09 -379.95505 0 Loop time of 0.790302 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.95485348 -379.955052852 -379.955052852 Force two-norm initial, final = 0.234368 6.92291e-12 Force max component initial, final = 0.173971 4.65021e-12 Final line search alpha, max atom move = 1 4.65021e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66872 | 0.66872 | 0.66872 | 0.0 | 84.62 Neigh | 0.025343 | 0.025343 | 0.025343 | 0.0 | 3.21 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 2.87 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.10 Other | | 0.0726 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120246 -379.81976 -379.81976 17.085221 -439.91131 -22.995386 514.16236 -379.81976 0 1120300 -379.82179 -379.82179 -12.608507 -7.9800523 6.7853755 -36.630844 -379.82179 0 1120400 -379.82182 -379.82182 0.017681265 -1.2227282 -1.4734954 2.7492674 -379.82182 0 1120500 -379.82182 -379.82182 0.072445946 0.085748382 0.51218685 -0.38059739 -379.82182 0 1120600 -379.82182 -379.82182 -0.00062697932 -0.00061776899 0.00046142677 -0.0017245958 -379.82182 0 1120700 -379.82182 -379.82182 1.794581e-05 1.3609504e-05 2.1302076e-05 1.8925849e-05 -379.82182 0 1120728 -379.82182 -379.82182 1.8864847e-06 -1.0352321e-05 -5.4571004e-05 7.0582779e-05 -379.82182 0 Loop time of 0.568678 on 1 procs for 482 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 = -379.819761152 -379.821821222 -379.821821222 Force two-norm initial, final = 0.611075 7.88029e-08 Force max component initial, final = 0.449174 6.16483e-08 Final line search alpha, max atom move = 1 6.16483e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46347 | 0.46347 | 0.46347 | 0.0 | 81.50 Neigh | 0.037337 | 0.037337 | 0.037337 | 0.0 | 6.57 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04999 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120728 -379.68764 -379.68764 88.898467 -335.60191 48.450259 553.84705 -379.68764 0 1120800 -379.69017 -379.69017 0.37989152 41.817091 3.6892627 -44.366679 -379.69017 0 1120900 -379.69025 -379.69025 -11.203739 -1.7979328 -7.7843472 -24.028936 -379.69025 0 1121000 -379.69025 -379.69025 0.47363829 -2.4082562 -1.3397317 5.1689028 -379.69025 0 1121100 -379.69025 -379.69025 0.43028096 0.48973531 0.36989832 0.43120925 -379.69025 0 1121200 -379.69025 -379.69025 -0.0021229516 -0.020319827 -0.0046811391 0.018632111 -379.69025 0 1121300 -379.69025 -379.69025 0.00012692839 0.0033128535 -0.0027680478 -0.00016402052 -379.69025 0 1121400 -379.69025 -379.69025 -0.0012619762 -0.0014745468 -0.0011668876 -0.0011444942 -379.69025 0 1121408 -379.69025 -379.69025 0.00062007039 0.00048355775 0.00068605355 0.00069059985 -379.69025 0 Loop time of 0.948895 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.687639273 -379.690252982 -379.690252982 Force two-norm initial, final = 0.592322 9.59068e-07 Force max component initial, final = 0.483885 6.03284e-07 Final line search alpha, max atom move = 1 6.03284e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7056 | 0.7056 | 0.7056 | 0.0 | 74.36 Neigh | 0.13345 | 0.13345 | 0.13345 | 0.0 | 14.06 Comm | 0.03175 | 0.03175 | 0.03175 | 0.0 | 3.35 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.07704 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 235 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 : 1121408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121408 -379.56689 -379.56689 169.08398 -193.91919 117.29033 583.88081 -379.56689 0 1121500 -379.56986 -379.56986 4.6335233 0.40953432 4.4656255 9.0254099 -379.56986 0 1121600 -379.56986 -379.56986 2.8256998 2.3140641 0.00073558303 6.1622997 -379.56986 0 1121700 -379.56987 -379.56987 0.032932637 -0.025523833 0.05159576 0.072725983 -379.56987 0 1121800 -379.56987 -379.56987 -0.0034504732 0.0063316044 -0.0090672227 -0.0076158013 -379.56987 0 1121900 -379.56987 -379.56987 -1.8007211e-06 -2.1849352e-06 -1.3434114e-06 -1.8738168e-06 -379.56987 0 1122000 -379.56987 -379.56987 -3.3512066e-08 1.1484522e-07 -5.0232709e-08 -1.651487e-07 -379.56987 0 1122057 -379.56987 -379.56987 -1.2638731e-08 -5.7397568e-08 -2.0440091e-08 3.9921466e-08 -379.56987 0 Loop time of 0.79801 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.566888391 -379.569865418 -379.569865418 Force two-norm initial, final = 0.574402 6.42964e-11 Force max component initial, final = 0.510217 5.01785e-11 Final line search alpha, max atom move = 1 5.01785e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65939 | 0.65939 | 0.65939 | 0.0 | 82.63 Neigh | 0.042591 | 0.042591 | 0.042591 | 0.0 | 5.34 Comm | 0.02377 | 0.02377 | 0.02377 | 0.0 | 2.98 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.07135 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1122057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122057 -379.46594 -379.46594 221.02776 -97.545749 169.12513 591.5039 -379.46594 0 1122100 -379.46872 -379.46872 -21.687763 -29.348912 -8.2507882 -27.463588 -379.46872 0 1122200 -379.46887 -379.46887 1.6970461 13.234415 4.7336637 -12.87694 -379.46887 0 1122300 -379.46888 -379.46888 -8.1572724 -7.5894674 -7.7734594 -9.1088905 -379.46888 0 1122400 -379.46888 -379.46888 -2.2223029 -3.6658976 -2.562742 -0.43826918 -379.46888 0 1122500 -379.46888 -379.46888 -0.005367628 0.25769754 0.60881693 -0.88261735 -379.46888 0 1122600 -379.46888 -379.46888 0.0036513953 0.0038857486 0.0036120515 0.0034563859 -379.46888 0 1122700 -379.46888 -379.46888 -0.00018248933 0.00016029762 -0.00056178717 -0.00014597843 -379.46888 0 1122800 -379.46888 -379.46888 -1.7709295e-08 5.9513772e-07 -7.1551261e-07 6.7247008e-08 -379.46888 0 1122900 -379.46888 -379.46888 1.0282252e-08 2.1816988e-08 8.6498772e-10 8.1647801e-09 -379.46888 0 1122929 -379.46888 -379.46888 -5.0422866e-10 -1.8799927e-09 -4.8975823e-10 8.57065e-10 -379.46888 0 Loop time of 1.1283 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 = -379.465937486 -379.468882162 -379.468882162 Force two-norm initial, final = 0.568126 2.22065e-12 Force max component initial, final = 0.517025 1.64404e-12 Final line search alpha, max atom move = 1 1.64404e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91079 | 0.91079 | 0.91079 | 0.0 | 80.72 Neigh | 0.083467 | 0.083467 | 0.083467 | 0.0 | 7.40 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 3.07 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.09 Other | | 0.0982 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 139 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 : 1122929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122929 -379.38897 -379.38897 185.47128 -172.56964 192.47499 536.50847 -379.38897 0 1123000 -379.39111 -379.39111 23.00968 14.59459 35.187728 19.246721 -379.39111 0 1123100 -379.39116 -379.39116 0.19903273 0.41929927 0.60454944 -0.4267505 -379.39116 0 1123200 -379.39116 -379.39116 -0.17650274 -0.15254077 -0.42498617 0.04801873 -379.39116 0 1123300 -379.39116 -379.39116 -0.012930459 -0.31974526 0.037314946 0.24363893 -379.39116 0 1123400 -379.39116 -379.39116 0.0033419729 0.0032616699 0.0025963173 0.0041679315 -379.39116 0 1123500 -379.39116 -379.39116 4.4812237e-05 4.3814363e-05 4.9249267e-05 4.1373081e-05 -379.39116 0 1123600 -379.39116 -379.39116 1.636923e-06 2.2051448e-06 1.2690436e-06 1.4365805e-06 -379.39116 0 1123700 -379.39116 -379.39116 2.8468288e-09 -7.1292369e-09 -2.775472e-09 1.8445195e-08 -379.39116 0 1123782 -379.39116 -379.39116 6.290844e-09 2.5985865e-08 -8.9024825e-09 1.7891492e-09 -379.39116 0 Loop time of 1.06766 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.388966373 -379.391161772 -379.391161772 Force two-norm initial, final = 0.536198 2.79595e-11 Force max component initial, final = 0.469123 2.27332e-11 Final line search alpha, max atom move = 1 2.27332e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89108 | 0.89108 | 0.89108 | 0.0 | 83.46 Neigh | 0.048043 | 0.048043 | 0.048043 | 0.0 | 4.50 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 2.92 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.09625 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1123782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123782 -379.3343 -379.3343 96.089516 -316.17044 175.89953 428.53946 -379.3343 0 1123800 -379.33526 -379.33526 -18.199619 -2.5009085 -17.405364 -34.692584 -379.33526 0 1123900 -379.3355 -379.3355 -6.3759452 18.27312 1.7028327 -39.103788 -379.3355 0 1124000 -379.33551 -379.33551 -3.8048586 -5.2265921 -3.9696461 -2.2183376 -379.33551 0 1124100 -379.33552 -379.33552 0.91048726 -0.12618141 0.49994635 2.3576968 -379.33552 0 1124200 -379.33552 -379.33552 0.85165371 0.59458136 1.3288679 0.63151184 -379.33552 0 1124300 -379.33552 -379.33552 -0.006893167 -0.0039836906 -0.0069530689 -0.0097427413 -379.33552 0 1124400 -379.33552 -379.33552 -0.00023147125 -0.00036042536 -0.00022567506 -0.00010831332 -379.33552 0 1124500 -379.33552 -379.33552 -1.0527263e-06 -5.3007153e-06 -5.0022202e-06 7.1447567e-06 -379.33552 0 1124600 -379.33552 -379.33552 -6.6552606e-08 2.7364125e-07 -3.6330868e-07 -1.0999039e-07 -379.33552 0 1124700 -379.33552 -379.33552 -7.2388037e-10 5.6016958e-09 3.0480004e-08 -3.8253341e-08 -379.33552 0 1124743 -379.33552 -379.33552 -5.7765752e-09 -8.2502607e-09 -3.7275454e-09 -5.3519196e-09 -379.33552 0 Loop time of 1.23169 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.334301621 -379.335516093 -379.335516093 Force two-norm initial, final = 0.497391 9.77828e-12 Force max component initial, final = 0.374839 7.21983e-12 Final line search alpha, max atom move = 1 7.21983e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98735 | 0.98735 | 0.98735 | 0.0 | 80.16 Neigh | 0.099439 | 0.099439 | 0.099439 | 0.0 | 8.07 Comm | 0.037909 | 0.037909 | 0.037909 | 0.0 | 3.08 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.09 Other | | 0.1057 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 172 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 : 1124743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124743 -379.30171 -379.30171 73.092504 -228.96783 114.62855 333.6168 -379.30171 0 1124800 -379.30228 -379.30228 -47.39137 -69.017232 -26.054498 -47.102381 -379.30228 0 1124900 -379.30233 -379.30233 0.25541471 0.41333648 -0.15267434 0.50558199 -379.30233 0 1125000 -379.30233 -379.30233 0.46224377 0.42396004 0.81006741 0.15270386 -379.30233 0 1125100 -379.30233 -379.30233 -0.0015312894 -0.0024887794 -0.00085497971 -0.001250109 -379.30233 0 1125200 -379.30233 -379.30233 -6.579173e-07 4.7834951e-06 -1.0104585e-05 3.3473379e-06 -379.30233 0 1125300 -379.30233 -379.30233 -8.323719e-08 -2.1131449e-07 -3.8679933e-08 2.8285164e-10 -379.30233 0 1125309 -379.30233 -379.30233 -8.4531372e-09 -9.4881701e-09 -7.2866974e-09 -8.5845441e-09 -379.30233 0 Loop time of 0.695945 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.301714739 -379.302327363 -379.302327363 Force two-norm initial, final = 0.371311 1.9305e-11 Force max component initial, final = 0.291881 8.3041e-12 Final line search alpha, max atom move = 1 8.3041e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58076 | 0.58076 | 0.58076 | 0.0 | 83.45 Neigh | 0.031428 | 0.031428 | 0.031428 | 0.0 | 4.52 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.02 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.10 Other | | 0.06194 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1125309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125309 -379.29361 -379.29361 76.208677 -23.105056 34.224862 217.50623 -379.29361 0 1125400 -379.29381 -379.29381 -3.8427652 -1.7776964 -1.8287274 -7.9218717 -379.29381 0 1125500 -379.29381 -379.29381 0.26368943 0.87483593 1.3441571 -1.4279247 -379.29381 0 1125600 -379.29381 -379.29381 -0.70546573 -0.37624172 -0.00033243981 -1.739823 -379.29381 0 1125700 -379.29381 -379.29381 -0.31865365 -0.150274 -0.41214814 -0.3935388 -379.29381 0 1125800 -379.29381 -379.29381 -0.0023570308 -0.0029981162 -0.0014868702 -0.0025861059 -379.29381 0 1125900 -379.29381 -379.29381 -1.0317957e-05 -5.7794286e-06 -2.7834598e-05 2.6601566e-06 -379.29381 0 1126000 -379.29381 -379.29381 2.9755133e-06 -4.8472393e-06 8.5578298e-06 5.2159495e-06 -379.29381 0 1126100 -379.29381 -379.29381 2.0607466e-08 8.5739625e-08 9.5819072e-08 -1.197363e-07 -379.29381 0 1126174 -379.29381 -379.29381 -3.399057e-09 -2.0882519e-09 3.9468692e-10 -8.503606e-09 -379.29381 0 Loop time of 1.07657 on 1 procs for 865 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 = -379.293614392 -379.293814178 -379.293814178 Force two-norm initial, final = 0.195317 9.78211e-12 Force max component initial, final = 0.190332 7.44099e-12 Final line search alpha, max atom move = 1 7.44099e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90495 | 0.90495 | 0.90495 | 0.0 | 84.06 Neigh | 0.043585 | 0.043585 | 0.043585 | 0.0 | 4.05 Comm | 0.030855 | 0.030855 | 0.030855 | 0.0 | 2.87 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.10 Other | | 0.09594 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 73 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 : 1126174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126174 -379.31027 -379.31027 55.442587 173.35591 -54.502521 47.474372 -379.31027 0 1126200 -379.31032 -379.31032 -2.5317694 10.176639 -18.102248 0.33030028 -379.31032 0 1126300 -379.31033 -379.31033 -0.95412248 -4.7172437 0.56101652 1.2938597 -379.31033 0 1126400 -379.31033 -379.31033 -0.10629997 -0.16021859 -0.025178389 -0.13350292 -379.31033 0 1126500 -379.31033 -379.31033 -0.00060300524 0.00065947744 -0.0019501102 -0.00051838293 -379.31033 0 1126600 -379.31033 -379.31033 -1.7745345e-05 -2.4509656e-05 -2.0760023e-05 -7.9663559e-06 -379.31033 0 1126700 -379.31033 -379.31033 3.0886322e-09 -6.4658858e-09 2.146911e-09 1.3584871e-08 -379.31033 0 1126721 -379.31033 -379.31033 -4.9297394e-11 2.1214159e-09 1.5372716e-09 -3.8065796e-09 -379.31033 0 Loop time of 0.672368 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.310271944 -379.310334929 -379.310334929 Force two-norm initial, final = 0.165613 5.57863e-12 Force max component initial, final = 0.151717 3.3315e-12 Final line search alpha, max atom move = 1 3.3315e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57486 | 0.57486 | 0.57486 | 0.0 | 85.50 Neigh | 0.017135 | 0.017135 | 0.017135 | 0.0 | 2.55 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 2.79 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.09 Other | | 0.06084 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126721 -379.34968 -379.34968 -10.612155 280.55393 -134.62561 -177.76478 -379.34968 0 1126800 -379.35013 -379.35013 2.4184575 -3.7335545 11.432965 -0.44403775 -379.35013 0 1126900 -379.35013 -379.35013 1.3537706 1.5393067 0.85982376 1.6621814 -379.35013 0 1127000 -379.35013 -379.35013 -0.57106001 -0.86034288 -0.6864714 -0.16636576 -379.35013 0 1127100 -379.35013 -379.35013 0.00040694717 0.0038731829 -0.0034860637 0.00083372237 -379.35013 0 1127179 -379.35013 -379.35013 4.3014199e-05 6.6550914e-05 1.6393197e-05 4.6098488e-05 -379.35013 0 Loop time of 0.588479 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.349683098 -379.35013402 -379.35013402 Force two-norm initial, final = 0.318111 7.35633e-08 Force max component initial, final = 0.245541 5.82281e-08 Final line search alpha, max atom move = 1 5.82281e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.491 | 0.491 | 0.491 | 0.0 | 83.44 Neigh | 0.026942 | 0.026942 | 0.026942 | 0.0 | 4.58 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 2.90 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.0528 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127179 -379.41095 -379.41095 -131.293 210.28009 -166.16115 -437.99793 -379.41095 0 1127200 -379.41228 -379.41228 116.99229 0.86433994 72.373536 277.73901 -379.41228 0 1127300 -379.41262 -379.41262 -0.47123688 -0.23209332 -0.33769067 -0.84392665 -379.41262 0 1127400 -379.41262 -379.41262 -1.4292046 -0.89754481 -0.9600693 -2.4299998 -379.41262 0 1127500 -379.41262 -379.41262 0.19645125 -0.30746253 0.018609728 0.87820656 -379.41262 0 1127600 -379.41262 -379.41262 -0.0017340417 -0.0011929625 0.13704563 -0.1410548 -379.41262 0 1127700 -379.41262 -379.41262 0.0031464228 0.0029364799 -0.0047444781 0.011247267 -379.41262 0 1127800 -379.41262 -379.41262 4.9236038e-05 -9.6574052e-05 0.00014348838 0.00010079379 -379.41262 0 1127900 -379.41262 -379.41262 -2.3421165e-05 -2.1728665e-05 -2.2654713e-05 -2.5880117e-05 -379.41262 0 1127988 -379.41262 -379.41262 -1.2981565e-08 -2.4023964e-07 2.357167e-07 -3.4421756e-08 -379.41262 0 Loop time of 1.02045 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.410945292 -379.412624871 -379.412624871 Force two-norm initial, final = 0.460445 3.08058e-10 Force max component initial, final = 0.383293 2.1014e-10 Final line search alpha, max atom move = 1 2.1014e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84889 | 0.84889 | 0.84889 | 0.0 | 83.19 Neigh | 0.050631 | 0.050631 | 0.050631 | 0.0 | 4.96 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 2.92 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.10 Other | | 0.08993 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1127988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127988 -379.4981 -379.4981 -277.66364 11.15827 -159.10221 -685.04699 -379.4981 0 1128000 -379.50066 -379.50066 72.004331 -60.503621 87.29956 189.21705 -379.50066 0 1128100 -379.50172 -379.50172 -8.7164954 -12.801631 -19.218954 5.8710987 -379.50172 0 1128200 -379.50174 -379.50174 -1.1655707 -0.70646032 -1.3440083 -1.4462434 -379.50174 0 1128300 -379.50174 -379.50174 -0.089524655 -0.2553466 -0.66099604 0.64776867 -379.50174 0 1128400 -379.50174 -379.50174 0.29561483 0.31708881 0.26803257 0.30172312 -379.50174 0 1128500 -379.50174 -379.50174 0.00091928242 -0.003461245 0.00069351937 0.0055255729 -379.50174 0 1128600 -379.50174 -379.50174 -2.9467294e-07 -3.4421664e-06 -2.4036525e-06 4.9618001e-06 -379.50174 0 1128700 -379.50174 -379.50174 -1.2315352e-07 -2.5342913e-06 -2.0591958e-06 4.2240266e-06 -379.50174 0 1128800 -379.50174 -379.50174 3.017169e-08 1.9303686e-08 5.3925949e-08 1.7285436e-08 -379.50174 0 1128850 -379.50174 -379.50174 -8.1796959e-09 -1.2534514e-08 -4.1689246e-09 -7.8356496e-09 -379.50174 0 Loop time of 1.11017 on 1 procs for 862 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.498095104 -379.501742177 -379.501742177 Force two-norm initial, final = 0.634191 1.37974e-11 Force max component initial, final = 0.599309 1.096e-11 Final line search alpha, max atom move = 1 1.096e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91369 | 0.91369 | 0.91369 | 0.0 | 82.30 Neigh | 0.064719 | 0.064719 | 0.064719 | 0.0 | 5.83 Comm | 0.032806 | 0.032806 | 0.032806 | 0.0 | 2.96 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.03 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.09 Other | | 0.09764 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 105 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 : 1128850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128850 -379.61436 -379.61436 -293.53063 27.327071 -124.54812 -783.37083 -379.61436 0 1128900 -379.61865 -379.61865 89.348691 80.162706 61.988731 125.89464 -379.61865 0 1129000 -379.61881 -379.61881 0.47036107 -0.90477545 2.0352336 0.28062505 -379.61881 0 1129100 -379.61881 -379.61881 0.38940202 0.76707321 -0.45726615 0.85839899 -379.61881 0 1129200 -379.61881 -379.61881 0.77848384 0.9326003 -0.057327699 1.4601789 -379.61881 0 1129300 -379.61881 -379.61881 0.31052703 0.17717014 0.44869415 0.30571679 -379.61881 0 1129400 -379.61881 -379.61881 0.00093221057 0.0024669246 -0.0055177196 0.0058474267 -379.61881 0 1129500 -379.61881 -379.61881 0.00019568523 0.00012665715 0.00025188488 0.00020851366 -379.61881 0 1129600 -379.61881 -379.61881 -5.302965e-07 -1.690008e-06 -1.3353142e-06 1.4344326e-06 -379.61881 0 1129611 -379.61881 -379.61881 -1.9310949e-09 3.3492118e-09 -1.2375753e-08 3.2332571e-09 -379.61881 0 Loop time of 0.96408 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.614362725 -379.618812214 -379.618812214 Force two-norm initial, final = 0.717601 7.46452e-11 Force max component initial, final = 0.684998 1.48731e-11 Final line search alpha, max atom move = 1 1.48731e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81212 | 0.81212 | 0.81212 | 0.0 | 84.24 Neigh | 0.037286 | 0.037286 | 0.037286 | 0.0 | 3.87 Comm | 0.027387 | 0.027387 | 0.027387 | 0.0 | 2.84 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.09 Other | | 0.08622 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1129611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129611 -379.75309 -379.75309 -200.84415 207.59791 -67.053419 -743.07694 -379.75309 0 1129700 -379.75691 -379.75691 13.83159 6.0698778 21.245558 14.179333 -379.75691 0 1129800 -379.75693 -379.75693 -4.6439599 -4.2196811 -6.307684 -3.4045145 -379.75693 0 1129900 -379.75693 -379.75693 -0.26698555 0.61903959 -1.8410435 0.42104726 -379.75693 0 1130000 -379.75693 -379.75693 -0.16893977 0.1517127 0.081819148 -0.74035117 -379.75693 0 1130100 -379.75693 -379.75693 -0.0047117247 0.0072041994 -0.013880257 -0.0074591165 -379.75693 0 1130200 -379.75693 -379.75693 -0.0088342361 -0.0022462015 -0.0098680549 -0.014388452 -379.75693 0 1130300 -379.75693 -379.75693 -0.00011584106 -0.00028916673 0.00020925347 -0.00026760993 -379.75693 0 1130400 -379.75693 -379.75693 -2.0759324e-08 -1.3367971e-08 -1.0159e-07 5.2680002e-08 -379.75693 0 1130500 -379.75693 -379.75693 -8.6022566e-09 -1.0162543e-08 -4.0156706e-09 -1.1628556e-08 -379.75693 0 1130508 -379.75693 -379.75693 2.2509219e-10 1.0634324e-09 -2.1660299e-09 1.7778741e-09 -379.75693 0 Loop time of 1.1064 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.753089158 -379.756928713 -379.756928713 Force two-norm initial, final = 0.701788 4.01756e-12 Force max component initial, final = 0.649465 1.89272e-12 Final line search alpha, max atom move = 1 1.89272e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93546 | 0.93546 | 0.93546 | 0.0 | 84.55 Neigh | 0.040931 | 0.040931 | 0.040931 | 0.0 | 3.70 Comm | 0.031422 | 0.031422 | 0.031422 | 0.0 | 2.84 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.09 Other | | 0.09729 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1130508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130508 -379.90156 -379.90156 -75.245257 403.67366 3.7627812 -633.17221 -379.90156 0 1130600 -379.90432 -379.90432 -10.407875 -13.135207 -5.6280747 -12.460344 -379.90432 0 1130700 -379.90432 -379.90432 0.016522624 0.95949558 -3.1471685 2.2372408 -379.90432 0 1130800 -379.90432 -379.90432 -0.78370272 -0.3552169 -1.3704748 -0.62541646 -379.90432 0 1130900 -379.90432 -379.90432 0.0085294308 0.007425455 0.0065634941 0.011599343 -379.90432 0 1131000 -379.90432 -379.90432 0.00020006963 0.00012679909 0.00018750847 0.00028590131 -379.90432 0 1131100 -379.90432 -379.90432 1.2957149e-07 -2.1601717e-07 2.0002175e-07 4.0470989e-07 -379.90432 0 1131175 -379.90432 -379.90432 5.7008898e-09 4.8643706e-09 1.1300568e-08 9.3773072e-10 -379.90432 0 Loop time of 0.836801 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.901557928 -379.90432383 -379.90432383 Force two-norm initial, final = 0.677644 1.20747e-11 Force max component initial, final = 0.553235 9.87345e-12 Final line search alpha, max atom move = 1 9.87345e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70119 | 0.70119 | 0.70119 | 0.0 | 83.79 Neigh | 0.037563 | 0.037563 | 0.037563 | 0.0 | 4.49 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.07309 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131175 -380.04718 -380.04718 18.379571 505.46391 68.096328 -518.42153 -380.04718 0 1131200 -380.04888 -380.04888 -11.830789 33.573377 -77.781435 8.7156908 -380.04888 0 1131300 -380.04899 -380.04899 -0.66950427 -1.8211332 -0.69759246 0.51021282 -380.04899 0 1131400 -380.04899 -380.04899 0.9659709 0.71522083 1.5671077 0.61558421 -380.04899 0 1131500 -380.04899 -380.04899 0.13269468 -0.020944679 0.28653446 0.13249427 -380.04899 0 1131600 -380.04899 -380.04899 -0.00060683791 -0.00061736883 -0.00056428958 -0.00063885531 -380.04899 0 1131700 -380.04899 -380.04899 -4.8410676e-07 -3.3851069e-07 -2.7607104e-07 -8.3773856e-07 -380.04899 0 1131800 -380.04899 -380.04899 -8.3614577e-09 -1.1695879e-08 -2.5136011e-08 1.1747517e-08 -380.04899 0 1131855 -380.04899 -380.04899 1.9591726e-08 1.3509572e-08 1.0997904e-08 3.4267702e-08 -380.04899 0 Loop time of 0.854531 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.047178926 -380.048992 -380.048992 Force two-norm initial, final = 0.65126 3.91661e-11 Force max component initial, final = 0.452907 2.99454e-11 Final line search alpha, max atom move = 1 2.99454e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72554 | 0.72554 | 0.72554 | 0.0 | 84.91 Neigh | 0.027437 | 0.027437 | 0.027437 | 0.0 | 3.21 Comm | 0.024096 | 0.024096 | 0.024096 | 0.0 | 2.82 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.10 Other | | 0.07647 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131855 -380.18128 -380.18128 23.363336 427.05107 99.696944 -456.65801 -380.18128 0 1131900 -380.18242 -380.18242 1.5159733 -1.6733886 6.3517235 -0.13041507 -380.18242 0 1132000 -380.18245 -380.18245 -3.1419478 -2.5759436 -0.049974106 -6.7999258 -380.18245 0 1132100 -380.18246 -380.18246 3.5386916 1.9762857 3.5014038 5.1383852 -380.18246 0 1132200 -380.18246 -380.18246 0.51064974 1.5152283 1.2367674 -1.2200465 -380.18246 0 1132300 -380.18246 -380.18246 -0.019655285 0.0017443995 0.02166516 -0.082375415 -380.18246 0 1132400 -380.18246 -380.18246 0.0044446944 -0.0019950975 0.027299945 -0.011970764 -380.18246 0 1132500 -380.18246 -380.18246 0.012017317 0.00039718368 0.043233171 -0.0075784025 -380.18246 0 1132600 -380.18246 -380.18246 0.0011250983 0.00083197175 0.0012496929 0.0012936303 -380.18246 0 1132700 -380.18246 -380.18246 2.3185725e-07 3.3915816e-07 2.5274254e-07 1.0367104e-07 -380.18246 0 1132800 -380.18246 -380.18246 -2.1875204e-09 -3.2855504e-09 -5.6434654e-09 2.3664547e-09 -380.18246 0 1132809 -380.18246 -380.18246 -5.3093583e-09 -4.4992868e-09 -6.4266954e-09 -5.0020928e-09 -380.18246 0 Loop time of 1.23936 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.181277905 -380.182459809 -380.182459809 Force two-norm initial, final = 0.564946 8.22085e-12 Force max component initial, final = 0.398936 5.61451e-12 Final line search alpha, max atom move = 1 5.61451e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 81.99 Neigh | 0.077644 | 0.077644 | 0.077644 | 0.0 | 6.26 Comm | 0.036947 | 0.036947 | 0.036947 | 0.0 | 2.98 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.09 Other | | 0.1073 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1132809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132809 -380.29955 -380.29955 -16.543796 277.309 133.49691 -460.43729 -380.29955 0 1132900 -380.30043 -380.30043 0.33134686 -3.8251442 0.21068721 4.6084975 -380.30043 0 1133000 -380.30044 -380.30044 -1.2297811 -1.8656958 -0.91780515 -0.90584245 -380.30044 0 1133100 -380.30044 -380.30044 -0.061279834 -0.13982233 -0.085969325 0.041952156 -380.30044 0 1133200 -380.30044 -380.30044 -5.025388e-07 4.9275504e-07 7.9192882e-07 -2.7923003e-06 -380.30044 0 1133300 -380.30044 -380.30044 -8.0785731e-09 -5.088389e-08 4.021031e-08 -1.3562139e-08 -380.30044 0 1133335 -380.30044 -380.30044 6.2834667e-09 5.5689759e-09 -7.7245659e-10 1.4053881e-08 -380.30044 0 Loop time of 0.66884 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.299547398 -380.30043661 -380.30043661 Force two-norm initial, final = 0.492407 1.44835e-11 Force max component initial, final = 0.402233 1.22802e-11 Final line search alpha, max atom move = 1 1.22802e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5633 | 0.5633 | 0.5633 | 0.0 | 84.22 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 3.93 Comm | 0.01916 | 0.01916 | 0.01916 | 0.0 | 2.86 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.05929 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133335 -380.3995 -380.3995 -48.969887 139.64639 190.46344 -477.01949 -380.3995 0 1133400 -380.40028 -380.40028 -5.8010078 -6.0522957 -5.3202854 -6.0304424 -380.40028 0 1133500 -380.4003 -380.4003 1.384186 0.30630036 1.8281407 2.0181169 -380.4003 0 1133600 -380.4003 -380.4003 0.092293724 -0.20034149 0.041285801 0.43593686 -380.4003 0 1133700 -380.4003 -380.4003 -0.029766432 0.23170627 -0.54043243 0.21942686 -380.4003 0 1133800 -380.4003 -380.4003 -3.7594738e-05 0.0001150999 -0.00039141763 0.00016353352 -380.4003 0 1133900 -380.4003 -380.4003 1.5750905e-06 4.5095043e-06 3.4173335e-06 -3.2015662e-06 -380.4003 0 1134000 -380.4003 -380.4003 -5.5614524e-07 -3.9064863e-09 -3.9183971e-07 -1.2726895e-06 -380.4003 0 1134065 -380.4003 -380.4003 -2.7632108e-08 -2.7288871e-08 -3.5463976e-08 -2.0143476e-08 -380.4003 0 Loop time of 0.88631 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.399495619 -380.400297433 -380.400297433 Force two-norm initial, final = 0.471587 5.57462e-11 Force max component initial, final = 0.416704 3.09747e-11 Final line search alpha, max atom move = 1 3.09747e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74707 | 0.74707 | 0.74707 | 0.0 | 84.29 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 4.01 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 2.83 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.07759 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 61 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 : 1134065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134065 -380.47898 -380.47898 -61.432625 2.8640674 254.97661 -442.13855 -380.47898 0 1134100 -380.47961 -380.47961 8.8324126 23.920032 6.7426598 -4.165454 -380.47961 0 1134200 -380.47967 -380.47967 -1.9342743 -1.3574445 -1.1863201 -3.2590583 -380.47967 0 1134300 -380.47967 -380.47967 0.53850445 0.11345207 0.4486605 1.0534008 -380.47967 0 1134400 -380.47967 -380.47967 0.016808264 0.014654419 0.011248321 0.024522054 -380.47967 0 1134500 -380.47967 -380.47967 8.7459037e-07 -5.1650623e-06 -2.7700421e-06 1.0558875e-05 -380.47967 0 1134600 -380.47967 -380.47967 1.6410371e-06 1.494199e-06 1.3194307e-06 2.1094816e-06 -380.47967 0 1134630 -380.47967 -380.47967 3.6764226e-09 5.221836e-09 5.1235748e-09 6.8385694e-10 -380.47967 0 Loop time of 0.725864 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.478976637 -380.47966764 -380.47966764 Force two-norm initial, final = 0.451246 8.23096e-12 Force max component initial, final = 0.386211 4.56088e-12 Final line search alpha, max atom move = 1 4.56088e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60604 | 0.60604 | 0.60604 | 0.0 | 83.49 Neigh | 0.033946 | 0.033946 | 0.033946 | 0.0 | 4.68 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 2.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.06397 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1134630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134630 -380.53577 -380.53577 -57.928396 -126.16362 310.31487 -357.93644 -380.53577 0 1134700 -380.53625 -380.53625 9.7014858 11.303757 5.5742039 12.226496 -380.53625 0 1134800 -380.53627 -380.53627 -1.6363456 -0.66510437 -1.9793112 -2.2646211 -380.53627 0 1134900 -380.53627 -380.53627 -1.0207887 -3.0166322 0.12896059 -0.17469455 -380.53627 0 1135000 -380.53627 -380.53627 0.060196894 0.36448655 -0.0072194205 -0.17667645 -380.53627 0 1135100 -380.53627 -380.53627 1.1682759e-05 -0.00030144395 0.00017613963 0.0001603526 -380.53627 0 1135200 -380.53627 -380.53627 -1.5116275e-06 -3.8387132e-06 1.9038202e-06 -2.5999895e-06 -380.53627 0 1135261 -380.53627 -380.53627 -1.7122386e-08 -1.3202757e-07 7.8354365e-08 2.3060499e-09 -380.53627 0 Loop time of 0.795073 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.53576897 -380.536266589 -380.536266589 Force two-norm initial, final = 0.432135 1.42271e-10 Force max component initial, final = 0.312638 1.15321e-10 Final line search alpha, max atom move = 1 1.15321e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66933 | 0.66933 | 0.66933 | 0.0 | 84.19 Neigh | 0.031187 | 0.031187 | 0.031187 | 0.0 | 3.92 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 2.88 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.07074 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135261 -380.56833 -380.56833 -58.517179 -262.36975 331.16382 -244.34561 -380.56833 0 1135300 -380.56861 -380.56861 15.386583 34.969703 17.801596 -6.6115508 -380.56861 0 1135400 -380.56863 -380.56863 6.3084594 5.2818694 11.028612 2.6148972 -380.56863 0 1135500 -380.56863 -380.56863 -2.3798789 0.59077298 -4.3647823 -3.3656274 -380.56863 0 1135600 -380.56864 -380.56864 0.030140176 0.63361206 -1.9466439 1.4034524 -380.56864 0 1135700 -380.56864 -380.56864 -0.046056146 -0.59406379 0.0028396894 0.45305566 -380.56864 0 1135800 -380.56864 -380.56864 -0.003045042 -0.016667452 -0.0015652918 0.0090976182 -380.56864 0 1135900 -380.56864 -380.56864 -1.193535e-05 2.4269095e-05 -1.7648068e-05 -4.2427077e-05 -380.56864 0 1136000 -380.56864 -380.56864 -1.8585509e-06 -1.7998633e-07 -3.34415e-06 -2.0515165e-06 -380.56864 0 1136089 -380.56864 -380.56864 1.5159348e-09 1.5928546e-08 2.1661519e-09 -1.3546894e-08 -380.56864 0 Loop time of 1.01833 on 1 procs for 828 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.568334887 -380.568635509 -380.568635509 Force two-norm initial, final = 0.428641 2.51264e-11 Force max component initial, final = 0.289237 1.39137e-11 Final line search alpha, max atom move = 1 1.39137e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8881 | 0.8881 | 0.8881 | 0.0 | 87.21 Neigh | 0.0088773 | 0.0088773 | 0.0088773 | 0.0 | 0.87 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 2.74 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.09232 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136089 -380.57649 -380.57649 -81.243206 -398.12788 289.57248 -135.17421 -380.57649 0 1136100 -380.57666 -380.57666 -5.8600597 -6.2841527 -3.6676805 -7.628346 -380.57666 0 1136200 -380.57668 -380.57668 0.90972918 1.1612906 5.1534222 -3.5855252 -380.57668 0 1136300 -380.57668 -380.57668 -4.1588758 -5.7429079 -1.1311973 -5.6025223 -380.57668 0 1136400 -380.57668 -380.57668 -0.075882631 0.80094066 -2.4838606 1.455272 -380.57668 0 1136500 -380.57668 -380.57668 -0.0014518492 0.074753685 -0.069314762 -0.0097944712 -380.57668 0 1136600 -380.57668 -380.57668 0.0011553504 6.9647833e-05 -0.00081461891 0.0042110224 -380.57668 0 1136700 -380.57668 -380.57668 -5.9122705e-05 -3.8641032e-05 -9.9423601e-05 -3.9303484e-05 -380.57668 0 1136800 -380.57668 -380.57668 -9.1855415e-08 -4.7460421e-07 2.4144168e-07 -4.2403717e-08 -380.57668 0 1136900 -380.57668 -380.57668 -1.7955372e-08 -3.3937509e-09 -2.7208707e-08 -2.3263659e-08 -380.57668 0 1137000 -380.57668 -380.57668 -1.5159422e-09 1.1560299e-09 -8.3265388e-09 2.6226822e-09 -380.57668 0 1137063 -380.57668 -380.57668 1.613492e-10 5.3561374e-10 -2.4112197e-10 1.8955583e-10 -380.57668 0 Loop time of 1.16139 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.57649366 -380.576682683 -380.576682683 Force two-norm initial, final = 0.447304 1.34368e-12 Force max component initial, final = 0.347704 4.67874e-13 Final line search alpha, max atom move = 1 4.67874e-13 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 87.66 Neigh | 0.0053251 | 0.0053251 | 0.0053251 | 0.0 | 0.46 Comm | 0.031246 | 0.031246 | 0.031246 | 0.0 | 2.69 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.10 Other | | 0.1053 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137063 -380.5614 -380.5614 -91.679276 -473.3504 229.598 -31.285432 -380.5614 0 1137100 -380.56153 -380.56153 -3.6281117 -3.5809521 0.49155337 -7.7949365 -380.56153 0 1137200 -380.56153 -380.56153 -0.038339905 -0.38915843 -0.74124634 1.0153851 -380.56153 0 1137300 -380.56153 -380.56153 0.2024414 0.23101679 0.072577715 0.30372971 -380.56153 0 1137400 -380.56153 -380.56153 0.086825521 0.060021873 0.098392079 0.10206261 -380.56153 0 1137472 -380.56153 -380.56153 -9.1240113e-05 0.00079456339 0.0004671261 -0.0015354098 -380.56153 0 Loop time of 0.490499 on 1 procs for 409 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 = -380.561398133 -380.561533874 -380.561533874 Force two-norm initial, final = 0.461169 1.61916e-06 Force max component initial, final = 0.413374 1.34076e-06 Final line search alpha, max atom move = 1 1.34076e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42491 | 0.42491 | 0.42491 | 0.0 | 86.63 Neigh | 0.0072417 | 0.0072417 | 0.0072417 | 0.0 | 1.48 Comm | 0.013359 | 0.013359 | 0.013359 | 0.0 | 2.72 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.11 Other | | 0.04437 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1137472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137472 -380.52434 -380.52434 -40.598338 -432.62925 208.17748 102.65675 -380.52434 0 1137500 -380.52444 -380.52444 6.3416251 7.7047885 6.6770503 4.6430365 -380.52444 0 1137600 -380.52444 -380.52444 0.41277142 1.2258905 0.13155876 -0.11913501 -380.52444 0 1137700 -380.52444 -380.52444 0.22101893 0.055425105 0.90854824 -0.30091655 -380.52444 0 1137800 -380.52444 -380.52444 0.073175314 0.37161936 -0.11862198 -0.033471443 -380.52444 0 1137900 -380.52444 -380.52444 -5.8765703e-06 -9.7067748e-06 6.3243578e-06 -1.4247294e-05 -380.52444 0 1138000 -380.52444 -380.52444 5.9604281e-08 9.5143378e-07 1.0720912e-06 -1.8447122e-06 -380.52444 0 1138100 -380.52444 -380.52444 3.5054211e-08 2.5077947e-08 2.0939823e-08 5.9144861e-08 -380.52444 0 1138185 -380.52444 -380.52444 3.2991722e-09 -2.6829587e-09 5.5124019e-09 7.0680733e-09 -380.52444 0 Loop time of 0.866713 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524336272 -380.524443945 -380.524443945 Force two-norm initial, final = 0.429107 9.27349e-12 Force max component initial, final = 0.377788 6.17146e-12 Final line search alpha, max atom move = 1 6.17146e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75759 | 0.75759 | 0.75759 | 0.0 | 87.41 Neigh | 0.0050364 | 0.0050364 | 0.0050364 | 0.0 | 0.58 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 2.70 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.07964 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1138185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138185 -380.46757 -380.46757 53.250313 -326.12184 206.10025 279.77253 -380.46757 0 1138200 -380.46776 -380.46776 -27.382733 -90.206606 38.49916 -30.440754 -380.46776 0 1138300 -380.4678 -380.4678 1.5033382 1.6881286 2.4731954 0.3486907 -380.4678 0 1138400 -380.4678 -380.4678 1.0992358 1.0254542 1.2558483 1.0164049 -380.4678 0 1138500 -380.4678 -380.4678 1.1400372 1.4657445 0.99690834 0.95745871 -380.4678 0 1138600 -380.4678 -380.4678 0.058702386 -0.053960134 0.0092411359 0.22082616 -380.4678 0 1138700 -380.4678 -380.4678 -0.2139057 -0.23228129 -0.3624623 -0.046973505 -380.4678 0 1138800 -380.4678 -380.4678 -0.0069329051 -0.11161203 -0.042610673 0.13342399 -380.4678 0 1138900 -380.4678 -380.4678 -0.47614283 -0.44189478 -0.45894533 -0.52758838 -380.4678 0 1139000 -380.4678 -380.4678 5.7621834e-06 1.5524741e-05 6.4130256e-06 -4.6512166e-06 -380.4678 0 1139100 -380.4678 -380.4678 -8.4097307e-08 1.0888726e-06 -1.5750301e-06 2.3386555e-07 -380.4678 0 1139200 -380.4678 -380.4678 1.8698015e-09 5.5533471e-09 2.5746297e-09 -2.5185723e-09 -380.4678 0 1139256 -380.4678 -380.4678 3.6399745e-09 2.2549648e-09 4.2080389e-09 4.4569196e-09 -380.4678 0 Loop time of 1.27704 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.467571029 -380.467798014 -380.467798014 Force two-norm initial, final = 0.417705 5.91713e-12 Force max component initial, final = 0.284773 3.89141e-12 Final line search alpha, max atom move = 1 3.89141e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 87.04 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 1.02 Comm | 0.034896 | 0.034896 | 0.034896 | 0.0 | 2.73 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.10 Other | | 0.1161 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1139256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139256 -380.39646 -380.39646 138.4267 -254.98818 195.77626 474.492 -380.39646 0 1139300 -380.39709 -380.39709 11.4161 47.543192 25.934823 -39.229717 -380.39709 0 1139400 -380.39714 -380.39714 1.7722004 2.6396942 0.96013189 1.7167751 -380.39714 0 1139500 -380.39714 -380.39714 0.5203747 0.44932976 0.71133704 0.4004573 -380.39714 0 1139600 -380.39714 -380.39714 -0.013557995 0.099007779 -0.0016930523 -0.13798871 -380.39714 0 1139700 -380.39714 -380.39714 0.0018346817 0.026268392 -0.014778512 -0.0059858346 -380.39714 0 1139800 -380.39714 -380.39714 -1.0358941e-06 -3.211654e-05 2.5929277e-06 2.641593e-05 -380.39714 0 1139900 -380.39714 -380.39714 2.3363656e-07 -3.3575057e-07 1.1150302e-06 -7.8369947e-08 -380.39714 0 1140000 -380.39714 -380.39714 -2.3032091e-08 -2.1819719e-08 -2.6386302e-08 -2.0890251e-08 -380.39714 0 1140051 -380.39714 -380.39714 5.2717779e-09 5.1694369e-09 3.1314857e-09 7.5144111e-09 -380.39714 0 Loop time of 0.974916 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396456431 -380.397140543 -380.397140543 Force two-norm initial, final = 0.506906 1.1643e-11 Force max component initial, final = 0.414343 6.56102e-12 Final line search alpha, max atom move = 1 6.56102e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8291 | 0.8291 | 0.8291 | 0.0 | 85.04 Neigh | 0.030487 | 0.030487 | 0.030487 | 0.0 | 3.13 Comm | 0.02732 | 0.02732 | 0.02732 | 0.0 | 2.80 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.10 Other | | 0.08692 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 52 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 : 1140051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140051 -380.31953 -380.31953 182.98095 -226.67744 176.39957 599.22072 -380.31953 0 1140100 -380.32071 -380.32071 -0.23166043 17.793098 28.385972 -46.874051 -380.32071 0 1140200 -380.32076 -380.32076 -0.19953524 -0.19289781 3.7207171 -4.126425 -380.32076 0 1140300 -380.32077 -380.32077 -4.9502866 -3.3232874 -3.696234 -7.8313384 -380.32077 0 1140400 -380.32077 -380.32077 0.67052192 0.54636606 -0.5570567 2.0222564 -380.32077 0 1140490 -380.32077 -380.32077 0.10596252 0.27453001 0.054150874 -0.01079331 -380.32077 0 Loop time of 0.550054 on 1 procs for 439 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 = -380.319528744 -380.320768087 -380.320768087 Force two-norm initial, final = 0.591481 0.000246212 Force max component initial, final = 0.523306 0.000239826 Final line search alpha, max atom move = 1 0.000239826 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 82.99 Neigh | 0.028927 | 0.028927 | 0.028927 | 0.0 | 5.26 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 2.88 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04817 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1140490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140490 -380.24664 -380.24664 186.02324 -202.54668 161.60827 599.00812 -380.24664 0 1140500 -380.24767 -380.24767 -355.58351 -411.72509 -281.74676 -373.27869 -380.24767 0 1140600 -380.24798 -380.24798 -1.987781 -1.8509868 0.25378441 -4.3661406 -380.24798 0 1140700 -380.24799 -380.24799 0.17853726 -0.96611665 -0.63038279 2.1321112 -380.24799 0 1140800 -380.24799 -380.24799 -0.51387957 -0.51108793 0.21093463 -1.2414854 -380.24799 0 1140900 -380.24799 -380.24799 -0.0073305507 -0.094424788 -0.37173867 0.44417181 -380.24799 0 1141000 -380.24799 -380.24799 0.0071498162 0.01860235 0.0097065344 -0.0068594357 -380.24799 0 1141100 -380.24799 -380.24799 -0.00020751412 -0.00020449564 -0.0002663202 -0.00015172653 -380.24799 0 1141200 -380.24799 -380.24799 -7.3103778e-07 -7.0953577e-07 -7.60897e-07 -7.2268057e-07 -380.24799 0 1141300 -380.24799 -380.24799 -1.8369261e-08 -3.6095386e-08 -7.4072133e-09 -1.1605185e-08 -380.24799 0 1141383 -380.24799 -380.24799 6.02539e-10 -8.9996189e-10 -1.397166e-09 4.1047449e-09 -380.24799 0 Loop time of 1.05037 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.246638971 -380.247986539 -380.247986539 Force two-norm initial, final = 0.582667 5.5377e-12 Force max component initial, final = 0.523186 3.58469e-12 Final line search alpha, max atom move = 1 3.58469e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90164 | 0.90164 | 0.90164 | 0.0 | 85.84 Neigh | 0.023253 | 0.023253 | 0.023253 | 0.0 | 2.21 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 2.82 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.09464 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141383 -380.18441 -380.18441 84.760142 -325.86325 125.82332 454.32036 -380.18441 0 1141400 -380.18513 -380.18513 13.236884 23.746634 13.529146 2.4348706 -380.18513 0 1141500 -380.18524 -380.18524 -0.30597514 1.7198235 -2.2329305 -0.40481843 -380.18524 0 1141600 -380.18524 -380.18524 1.5593475 -0.4318177 3.1216035 1.9882566 -380.18524 0 1141700 -380.18524 -380.18524 0.025724013 0.055427067 -0.0095484336 0.031293406 -380.18524 0 1141724 -380.18524 -380.18524 0.0085502566 -0.0094619827 0.027423002 0.0076897504 -380.18524 0 Loop time of 0.459973 on 1 procs for 341 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 = -380.184407576 -380.185239472 -380.185239472 Force two-norm initial, final = 0.509198 3.09458e-05 Force max component initial, final = 0.396866 2.39555e-05 Final line search alpha, max atom move = 1 2.39555e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36887 | 0.36887 | 0.36887 | 0.0 | 80.19 Neigh | 0.037017 | 0.037017 | 0.037017 | 0.0 | 8.05 Comm | 0.013988 | 0.013988 | 0.013988 | 0.0 | 3.04 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.03959 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141724 -380.13612 -380.13612 -8.4284162 -360.67675 73.138769 262.25273 -380.13612 0 1141800 -380.13644 -380.13644 -6.6824029 -0.97483916 -1.1916727 -17.880697 -380.13644 0 1141900 -380.13644 -380.13644 0.14832482 -1.6252289 -2.99568 5.0658833 -380.13644 0 1142000 -380.13645 -380.13645 -1.8897306 -1.8869392 -1.8904883 -1.8917644 -380.13645 0 1142100 -380.13645 -380.13645 0.23885703 1.1392295 -0.25743269 -0.16522569 -380.13645 0 1142200 -380.13645 -380.13645 7.7136283e-06 0.00034850637 -0.0012242786 0.00089891314 -380.13645 0 1142300 -380.13645 -380.13645 4.2585313e-05 -3.3840317e-05 0.00010074229 6.0853964e-05 -380.13645 0 1142400 -380.13645 -380.13645 1.9047241e-07 2.2445789e-07 3.8095728e-07 -3.3997942e-08 -380.13645 0 1142500 -380.13645 -380.13645 -3.9127863e-09 -1.7256818e-09 -1.0153351e-08 1.4067363e-10 -380.13645 0 1142600 -380.13645 -380.13645 3.034669e-09 4.3829489e-10 6.3441826e-09 2.3215294e-09 -380.13645 0 1142613 -380.13645 -380.13645 -1.5890959e-09 -1.2243694e-09 -1.8097012e-09 -1.7332171e-09 -380.13645 0 Loop time of 1.06879 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.136122839 -380.13644564 -380.13644564 Force two-norm initial, final = 0.398719 2.6866e-12 Force max component initial, final = 0.315086 1.58085e-12 Final line search alpha, max atom move = 1 1.58085e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90671 | 0.90671 | 0.90671 | 0.0 | 84.83 Neigh | 0.0349 | 0.0349 | 0.0349 | 0.0 | 3.27 Comm | 0.030435 | 0.030435 | 0.030435 | 0.0 | 2.85 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.09 Other | | 0.09553 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142613 -380.10664 -380.10664 -39.180036 -225.0266 17.541845 89.944643 -380.10664 0 1142700 -380.1067 -380.1067 -0.13923021 -0.078108208 -0.73199066 0.39240823 -380.1067 0 1142800 -380.1067 -380.1067 0.47762534 0.77010864 0.37125235 0.29151503 -380.1067 0 1142900 -380.1067 -380.1067 -0.04296032 -0.061809862 -0.012734249 -0.05433685 -380.1067 0 1143000 -380.1067 -380.1067 -0.016150986 0.0010470949 -0.030879478 -0.018620574 -380.1067 0 1143100 -380.1067 -380.1067 2.0637532e-06 4.8047644e-06 1.7461255e-06 -3.5963029e-07 -380.1067 0 1143200 -380.1067 -380.1067 -6.0801328e-09 1.9559344e-10 -1.4703226e-08 -3.7327663e-09 -380.1067 0 1143205 -380.1067 -380.1067 2.409479e-09 1.0895263e-09 2.001208e-09 4.1377026e-09 -380.1067 0 Loop time of 0.712089 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.106639081 -380.106700265 -380.106700265 Force two-norm initial, final = 0.213532 8.34791e-12 Force max component initial, final = 0.196583 3.61437e-12 Final line search alpha, max atom move = 1 3.61437e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.616 | 0.616 | 0.616 | 0.0 | 86.51 Neigh | 0.0092864 | 0.0092864 | 0.0092864 | 0.0 | 1.30 Comm | 0.020063 | 0.020063 | 0.020063 | 0.0 | 2.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.06592 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143205 -380.09989 -380.09989 -39.547675 -24.546783 -34.664943 -59.4313 -380.09989 0 1143300 -380.09992 -380.09992 -0.20231295 -0.039052522 -0.9354778 0.36759148 -380.09992 0 1143400 -380.09992 -380.09992 1.013749 1.1519791 0.96873193 0.920536 -380.09992 0 1143500 -380.09992 -380.09992 -0.053855556 -0.10766199 -0.14508563 0.091180951 -380.09992 0 1143600 -380.09992 -380.09992 -0.0035307226 0.018339973 -0.014820251 -0.01411189 -380.09992 0 1143700 -380.09992 -380.09992 -1.981153e-06 4.0190045e-05 -0.00010961146 6.3477958e-05 -380.09992 0 1143709 -380.09992 -380.09992 -8.5177009e-05 -0.00011472028 -5.2166699e-05 -8.8644044e-05 -380.09992 0 Loop time of 0.581849 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099893069 -380.099917326 -380.099917326 Force two-norm initial, final = 0.0655508 1.34824e-07 Force max component initial, final = 0.0519178 1.00215e-07 Final line search alpha, max atom move = 1 1.00215e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50463 | 0.50463 | 0.50463 | 0.0 | 86.73 Neigh | 0.0075307 | 0.0075307 | 0.0075307 | 0.0 | 1.29 Comm | 0.01626 | 0.01626 | 0.01626 | 0.0 | 2.79 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.05281 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1143709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143709 -380.1165 -380.1165 -40.668278 162.01551 -84.933686 -199.08665 -380.1165 0 1143800 -380.11669 -380.11669 2.700511 4.7370472 1.5973594 1.7671263 -380.11669 0 1143900 -380.11669 -380.11669 -3.7699261 -4.2538039 -4.1891335 -2.8668408 -380.11669 0 1144000 -380.11669 -380.11669 0.22341347 0.25942249 -0.37319732 0.78401524 -380.11669 0 1144100 -380.11669 -380.11669 -1.1705574 -0.8062434 -1.2428438 -1.4625851 -380.11669 0 1144200 -380.11669 -380.11669 0.0006899475 0.0036902772 -0.0082992999 0.0066788652 -380.11669 0 1144300 -380.11669 -380.11669 1.5701486e-05 8.2862324e-05 -3.9375683e-06 -3.1820298e-05 -380.11669 0 1144344 -380.11669 -380.11669 -8.9104495e-06 8.3965429e-05 -1.2229441e-05 -9.8467336e-05 -380.11669 0 Loop time of 0.784422 on 1 procs for 635 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 = -380.116495291 -380.116692305 -380.116692305 Force two-norm initial, final = 0.240107 1.17028e-07 Force max component initial, final = 0.173912 8.60213e-08 Final line search alpha, max atom move = 1 8.60213e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66995 | 0.66995 | 0.66995 | 0.0 | 85.41 Neigh | 0.02035 | 0.02035 | 0.02035 | 0.0 | 2.59 Comm | 0.022155 | 0.022155 | 0.022155 | 0.0 | 2.82 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.07106 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144344 -380.15416 -380.15416 -78.445164 239.47182 -132.21107 -342.59624 -380.15416 0 1144400 -380.15474 -380.15474 11.536876 -7.9388134 21.943472 20.605971 -380.15474 0 1144500 -380.15475 -380.15475 0.55890338 3.7772794 4.2512971 -6.3518664 -380.15475 0 1144600 -380.15475 -380.15475 3.066845 1.8226268 5.4932001 1.8847079 -380.15475 0 1144700 -380.15475 -380.15475 -0.024125413 -0.15933471 -0.13384306 0.22080154 -380.15475 0 1144800 -380.15475 -380.15475 -0.0037777653 0.0071126582 -0.012012238 -0.0064337163 -380.15475 0 1144900 -380.15475 -380.15475 -0.00051083897 -0.00066533974 -0.00040924354 -0.00045793364 -380.15475 0 1145000 -380.15475 -380.15475 -9.1928942e-07 -5.7201305e-06 -2.1706952e-06 5.1329574e-06 -380.15475 0 1145100 -380.15475 -380.15475 4.6608351e-08 7.9191305e-08 -1.4293441e-09 6.2063092e-08 -380.15475 0 1145114 -380.15475 -380.15475 1.0384549e-08 9.4337822e-09 9.2757723e-09 1.2444092e-08 -380.15475 0 Loop time of 0.924971 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.154163253 -380.154753852 -380.154753852 Force two-norm initial, final = 0.390223 1.97356e-11 Force max component initial, final = 0.299261 1.08711e-11 Final line search alpha, max atom move = 1 1.08711e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78787 | 0.78787 | 0.78787 | 0.0 | 85.18 Neigh | 0.026184 | 0.026184 | 0.026184 | 0.0 | 2.83 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 2.86 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.08342 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145114 -380.21026 -380.21026 -164.83501 160.59001 -171.4587 -483.63634 -380.21026 0 1145200 -380.21142 -380.21142 -0.8222459 -1.2802726 -12.92097 11.734505 -380.21142 0 1145300 -380.21142 -380.21142 1.3302775 0.91409495 1.7428378 1.3338996 -380.21142 0 1145400 -380.21142 -380.21142 -0.082317884 0.79579667 -0.54689498 -0.49585534 -380.21142 0 1145500 -380.21142 -380.21142 0.083383084 0.078769895 0.037910697 0.13346866 -380.21142 0 1145600 -380.21142 -380.21142 -0.02152108 -0.017958975 -0.023424402 -0.023179862 -380.21142 0 1145700 -380.21142 -380.21142 0.00011521011 0.00019536079 0.00011364626 3.6623259e-05 -380.21142 0 1145800 -380.21142 -380.21142 5.9859546e-11 -1.8750393e-08 5.6952989e-09 1.3234673e-08 -380.21142 0 1145898 -380.21142 -380.21142 1.7929162e-08 2.4124099e-08 1.366888e-08 1.5994507e-08 -380.21142 0 Loop time of 0.978719 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.210261656 -380.211423517 -380.211423517 Force two-norm initial, final = 0.481621 2.90674e-11 Force max component initial, final = 0.422421 2.10646e-11 Final line search alpha, max atom move = 1 2.10646e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81719 | 0.81719 | 0.81719 | 0.0 | 83.50 Neigh | 0.044464 | 0.044464 | 0.044464 | 0.0 | 4.54 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 2.92 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.09 Other | | 0.0874 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145898 -380.28045 -380.28045 -170.81913 195.55362 -194.9666 -513.04443 -380.28045 0 1145900 -380.28054 -380.28054 -43.05138 -64.488964 -73.353693 8.6885169 -380.28054 0 1146000 -380.28168 -380.28168 8.5789873 17.958689 7.2299849 0.54828823 -380.28168 0 1146100 -380.28169 -380.28169 -0.89053814 -4.0821888 0.42796297 0.98261136 -380.28169 0 1146200 -380.28169 -380.28169 -3.2353713 -2.8281052 -3.9433502 -2.9346585 -380.28169 0 1146300 -380.28169 -380.28169 -0.020205267 -0.40395448 0.11363407 0.22970461 -380.28169 0 1146400 -380.28169 -380.28169 0.0049235569 0.0050400996 0.093446322 -0.083715751 -380.28169 0 1146500 -380.28169 -380.28169 -4.027102e-05 0.00047742561 0.00053315101 -0.0011313897 -380.28169 0 1146600 -380.28169 -380.28169 0.0001109728 0.0005451639 -0.00016338594 -4.885955e-05 -380.28169 0 1146700 -380.28169 -380.28169 -1.0979566e-07 -8.8247905e-08 -9.5685024e-08 -1.4545405e-07 -380.28169 0 1146775 -380.28169 -380.28169 2.9006676e-09 5.1597063e-09 -1.1425719e-09 4.6848684e-09 -380.28169 0 Loop time of 1.05835 on 1 procs for 877 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.28044588 -380.281694364 -380.281694364 Force two-norm initial, final = 0.520956 6.44637e-12 Force max component initial, final = 0.448031 4.50436e-12 Final line search alpha, max atom move = 1 4.50436e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88322 | 0.88322 | 0.88322 | 0.0 | 83.45 Neigh | 0.047536 | 0.047536 | 0.047536 | 0.0 | 4.49 Comm | 0.031251 | 0.031251 | 0.031251 | 0.0 | 2.95 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.10 Other | | 0.09511 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146775 -380.35466 -380.35466 -105.96295 301.40584 -218.83144 -400.46324 -380.35466 0 1146800 -380.35532 -380.35532 -69.04427 -94.379024 -63.970171 -48.783616 -380.35532 0 1146900 -380.35538 -380.35538 -0.16151134 -0.2594289 0.12005696 -0.34516209 -380.35538 0 1147000 -380.35538 -380.35538 0.31840669 0.83973883 0.43107951 -0.31559827 -380.35538 0 1147100 -380.35538 -380.35538 -0.21704439 -0.62686322 -0.46151244 0.43724248 -380.35538 0 1147200 -380.35538 -380.35538 0.013768882 0.0024453171 0.013865406 0.024995922 -380.35538 0 1147272 -380.35538 -380.35538 -0.0012847815 -0.0012986004 -0.00070954558 -0.0018461986 -380.35538 0 Loop time of 0.594338 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.354657118 -380.355384343 -380.355384343 Force two-norm initial, final = 0.484936 2.07102e-06 Force max component initial, final = 0.349658 1.61216e-06 Final line search alpha, max atom move = 1 1.61216e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49598 | 0.49598 | 0.49598 | 0.0 | 83.45 Neigh | 0.028243 | 0.028243 | 0.028243 | 0.0 | 4.75 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 2.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.09 Other | | 0.05203 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147272 -380.4213 -380.4213 -17.007935 392.09384 -242.76932 -200.34832 -380.4213 0 1147300 -380.4215 -380.4215 42.035575 51.435393 34.805482 39.865851 -380.4215 0 1147400 -380.42152 -380.42152 1.5603787 1.020839 0.819485 2.840812 -380.42152 0 1147500 -380.42152 -380.42152 1.9611665 3.2558605 1.0316438 1.5959953 -380.42152 0 1147600 -380.42152 -380.42152 1.2272918 0.52395598 1.5262815 1.6316378 -380.42152 0 1147700 -380.42152 -380.42152 0.10305514 0.43853263 -0.10670432 -0.022662873 -380.42152 0 1147800 -380.42152 -380.42152 -0.16443006 -0.15102939 -0.11250355 -0.22975724 -380.42152 0 1147900 -380.42152 -380.42152 -0.00057114645 0.0012330867 -0.00080683121 -0.0021396948 -380.42152 0 1148000 -380.42152 -380.42152 0.0008385789 0.00078363561 0.0011972027 0.0005348984 -380.42152 0 1148100 -380.42152 -380.42152 5.173848e-05 2.9656787e-05 4.566382e-05 7.9894833e-05 -380.42152 0 1148169 -380.42152 -380.42152 -3.9434094e-08 -2.5346778e-08 -2.7547139e-08 -6.5408365e-08 -380.42152 0 Loop time of 1.05621 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421296672 -380.421517721 -380.421517721 Force two-norm initial, final = 0.440593 7.02318e-11 Force max component initial, final = 0.342316 5.711e-11 Final line search alpha, max atom move = 1 5.711e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90762 | 0.90762 | 0.90762 | 0.0 | 85.93 Neigh | 0.021851 | 0.021851 | 0.021851 | 0.0 | 2.07 Comm | 0.029582 | 0.029582 | 0.029582 | 0.0 | 2.80 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.10 Other | | 0.09596 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148169 -380.47122 -380.47122 83.9582 513.22612 -245.69841 -15.65311 -380.47122 0 1148200 -380.47134 -380.47134 -0.37499312 -1.1846744 -1.401078 1.460773 -380.47134 0 1148300 -380.47134 -380.47134 0.79177271 0.89740801 1.0160653 0.46184486 -380.47134 0 1148400 -380.47134 -380.47134 -0.82733517 -1.1230059 -0.98625742 -0.37274215 -380.47134 0 1148500 -380.47134 -380.47134 -0.88686657 -0.16502625 -0.37658083 -2.1189926 -380.47134 0 1148600 -380.47134 -380.47134 -0.08611306 -0.043807492 -0.13813182 -0.076399865 -380.47134 0 1148700 -380.47134 -380.47134 3.5778326e-05 2.2372604e-05 3.2504253e-05 5.245812e-05 -380.47134 0 1148800 -380.47134 -380.47134 -2.5686338e-06 5.1495937e-07 1.1597111e-05 -1.9817971e-05 -380.47134 0 1148878 -380.47134 -380.47134 -9.36513e-09 -9.1241138e-09 -2.6940765e-08 7.9694889e-09 -380.47134 0 Loop time of 0.855305 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471219738 -380.471340591 -380.471340591 Force two-norm initial, final = 0.497168 4.99834e-11 Force max component initial, final = 0.448062 2.35272e-11 Final line search alpha, max atom move = 1 2.35272e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7445 | 0.7445 | 0.7445 | 0.0 | 87.05 Neigh | 0.0047092 | 0.0047092 | 0.0047092 | 0.0 | 0.55 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 2.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.08091 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1148878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148878 -380.49974 -380.49974 148.55708 575.8298 -250.21845 120.05989 -380.49974 0 1148900 -380.49994 -380.49994 -0.97727515 20.526491 -20.240289 -3.2180278 -380.49994 0 1149000 -380.49995 -380.49995 1.3823706 1.5713609 -0.6096413 3.185392 -380.49995 0 1149100 -380.49995 -380.49995 0.60513364 1.3860598 0.25062654 0.17871458 -380.49995 0 1149200 -380.49995 -380.49995 0.20198316 0.37083434 -0.18001045 0.41512559 -380.49995 0 1149300 -380.49995 -380.49995 -0.0028250738 -0.043864636 -0.062918018 0.098307432 -380.49995 0 1149400 -380.49995 -380.49995 -4.3751898e-05 4.833556e-05 -0.00027095999 9.1368737e-05 -380.49995 0 1149500 -380.49995 -380.49995 2.1247118e-06 2.4014988e-06 1.9010402e-06 2.0715962e-06 -380.49995 0 1149561 -380.49995 -380.49995 1.1360993e-06 1.3486197e-06 1.095282e-06 9.6439617e-07 -380.49995 0 Loop time of 0.796006 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.499739233 -380.499945896 -380.499945896 Force two-norm initial, final = 0.55908 1.73738e-09 Force max component initial, final = 0.502745 1.17715e-09 Final line search alpha, max atom move = 1 1.17715e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68507 | 0.68507 | 0.68507 | 0.0 | 86.06 Neigh | 0.013207 | 0.013207 | 0.013207 | 0.0 | 1.66 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 2.86 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.10 Other | | 0.07404 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149561 -380.50502 -380.50502 146.76655 521.76521 -284.84789 203.38232 -380.50502 0 1149600 -380.50528 -380.50528 -9.5674473 -15.090409 -34.035176 20.423243 -380.50528 0 1149700 -380.5053 -380.5053 -6.03065 -6.3324607 -4.1688075 -7.5906819 -380.5053 0 1149800 -380.5053 -380.5053 1.0372527 0.58801967 2.2534271 0.27031151 -380.5053 0 1149900 -380.5053 -380.5053 -0.06993199 -0.026126023 0.31961375 -0.5032837 -380.5053 0 1150000 -380.5053 -380.5053 -0.013874639 -0.013721009 -0.011986657 -0.015916251 -380.5053 0 1150100 -380.5053 -380.5053 8.843069e-06 6.7900563e-05 -0.000131348 8.9976642e-05 -380.5053 0 1150200 -380.5053 -380.5053 8.3355893e-09 1.0163098e-07 2.7606595e-07 -3.5269017e-07 -380.5053 0 1150293 -380.5053 -380.5053 -2.1225504e-09 1.8894894e-09 -1.08391e-08 2.5819597e-09 -380.5053 0 Loop time of 0.891416 on 1 procs for 732 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.505019879 -380.505303845 -380.505303845 Force two-norm initial, final = 0.550181 1.29793e-11 Force max component initial, final = 0.455591 9.46819e-12 Final line search alpha, max atom move = 1 9.46819e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72689 | 0.72689 | 0.72689 | 0.0 | 81.54 Neigh | 0.057497 | 0.057497 | 0.057497 | 0.0 | 6.45 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 3.06 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.09 Other | | 0.07879 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 109 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 : 1150293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150293 -380.48618 -380.48618 97.028256 374.65065 -330.4817 246.91582 -380.48618 0 1150300 -380.4864 -380.4864 -7.5775805 18.358192 0.32986142 -41.420795 -380.4864 0 1150400 -380.4865 -380.4865 0.80164159 3.1299409 -1.2331736 0.50815745 -380.4865 0 1150500 -380.4865 -380.4865 -0.35397596 0.20367092 -1.3256315 0.060032728 -380.4865 0 1150600 -380.4865 -380.4865 0.12130677 0.22034814 0.69508131 -0.55150915 -380.4865 0 1150700 -380.4865 -380.4865 0.12089925 0.05465991 0.10562961 0.20240824 -380.4865 0 1150800 -380.4865 -380.4865 0.00098988299 0.0010329474 0.0035875396 -0.001650838 -380.4865 0 1150844 -380.4865 -380.4865 -3.8417517e-05 -0.00093619305 0.0005063485 0.00031459199 -380.4865 0 Loop time of 0.677865 on 1 procs for 551 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.486180329 -380.486498428 -380.486498428 Force two-norm initial, final = 0.488649 9.74293e-07 Force max component initial, final = 0.327172 8.1743e-07 Final line search alpha, max atom move = 1 8.1743e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56316 | 0.56316 | 0.56316 | 0.0 | 83.08 Neigh | 0.032543 | 0.032543 | 0.032543 | 0.0 | 4.80 Comm | 0.019884 | 0.019884 | 0.019884 | 0.0 | 2.93 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.06148 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1150844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150844 -380.44362 -380.44362 63.817821 219.47747 -319.1371 291.1131 -380.44362 0 1150900 -380.44399 -380.44399 1.7601362 -1.6725999 2.4987775 4.4542308 -380.44399 0 1151000 -380.444 -380.444 0.23251693 0.34703717 -0.030353049 0.38086666 -380.444 0 1151100 -380.444 -380.444 0.049548202 -0.056580138 0.24396575 -0.038741007 -380.444 0 1151200 -380.444 -380.444 5.6662811e-05 -0.04854495 -0.031050798 0.079765736 -380.444 0 1151300 -380.444 -380.444 3.6947538e-05 3.8434812e-05 3.7820243e-05 3.4587558e-05 -380.444 0 1151400 -380.444 -380.444 -6.5243576e-08 3.0075747e-09 -1.602539e-07 -3.8484403e-08 -380.444 0 1151459 -380.444 -380.444 8.3852923e-09 -6.9736267e-10 1.17733e-08 1.407994e-08 -380.444 0 Loop time of 0.744049 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.44362348 -380.444000102 -380.444000102 Force two-norm initial, final = 0.426193 1.66613e-11 Force max component initial, final = 0.278718 1.22955e-11 Final line search alpha, max atom move = 1 1.22955e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63456 | 0.63456 | 0.63456 | 0.0 | 85.29 Neigh | 0.01688 | 0.01688 | 0.01688 | 0.0 | 2.27 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 2.90 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.07018 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151459 -380.37919 -380.37919 49.184904 81.277106 -266.14524 332.42285 -380.37919 0 1151500 -380.37961 -380.37961 4.5183712 36.864274 -29.411747 6.1025873 -380.37961 0 1151600 -380.37963 -380.37963 -2.1991852 -1.9447541 -0.14412161 -4.50868 -380.37963 0 1151700 -380.37964 -380.37964 0.48423067 0.73511475 0.2743816 0.44319566 -380.37964 0 1151800 -380.37964 -380.37964 -0.044999641 -0.023896783 0.039083345 -0.15018548 -380.37964 0 1151900 -380.37964 -380.37964 8.4393471e-07 6.3000289e-06 9.9123615e-06 -1.3680586e-05 -380.37964 0 1152000 -380.37964 -380.37964 -6.1017347e-08 -1.1578557e-07 -1.7167917e-07 1.044127e-07 -380.37964 0 1152100 -380.37964 -380.37964 -3.5360348e-09 5.8243026e-09 -4.0389976e-09 -1.2393409e-08 -380.37964 0 1152200 -380.37964 -380.37964 4.676793e-10 1.3693869e-10 7.4868779e-11 1.1912304e-09 -380.37964 0 1152203 -380.37964 -380.37964 -4.6185086e-09 -8.188443e-09 -2.2129823e-09 -3.4541004e-09 -380.37964 0 Loop time of 0.889791 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379191839 -380.379635548 -380.379635548 Force two-norm initial, final = 0.383229 8.18413e-12 Force max component initial, final = 0.290343 7.15203e-12 Final line search alpha, max atom move = 1 7.15203e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76256 | 0.76256 | 0.76256 | 0.0 | 85.70 Neigh | 0.016368 | 0.016368 | 0.016368 | 0.0 | 1.84 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 2.88 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.10 Other | | 0.0842 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152203 -380.29532 -380.29532 31.225019 -58.618928 -200.13969 352.43367 -380.29532 0 1152300 -380.29579 -380.29579 1.6371214 1.7913166 -5.976754 9.0968015 -380.29579 0 1152400 -380.2958 -380.2958 3.987602 7.8482018 3.9370629 0.17754118 -380.2958 0 1152500 -380.2958 -380.2958 0.40806409 2.3100724 1.7321265 -2.8180066 -380.2958 0 1152600 -380.2958 -380.2958 0.020540993 -0.47780379 0.64367383 -0.10424706 -380.2958 0 1152700 -380.2958 -380.2958 0.032135743 0.039967081 0.066028874 -0.0095887261 -380.2958 0 1152800 -380.2958 -380.2958 0.00014224349 0.00071330065 -0.00086635123 0.00057978104 -380.2958 0 1152900 -380.2958 -380.2958 6.6523988e-06 1.9385033e-06 1.5648538e-06 1.6453839e-05 -380.2958 0 1153000 -380.2958 -380.2958 -4.3354137e-08 -3.9353843e-08 -6.7126494e-08 -2.3582073e-08 -380.2958 0 1153100 -380.2958 -380.2958 -9.1061844e-09 -1.0201235e-08 2.2048874e-10 -1.7337807e-08 -380.2958 0 1153148 -380.2958 -380.2958 -2.4518713e-09 -3.4797626e-09 5.202006e-09 -9.0778574e-09 -380.2958 0 Loop time of 1.08783 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.295317287 -380.295803618 -380.295803618 Force two-norm initial, final = 0.363787 1.00982e-11 Force max component initial, final = 0.30784 7.92797e-12 Final line search alpha, max atom move = 1 7.92797e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9298 | 0.9298 | 0.9298 | 0.0 | 85.47 Neigh | 0.025348 | 0.025348 | 0.025348 | 0.0 | 2.33 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 2.89 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.10 Other | | 0.09987 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153148 -380.19431 -380.19431 15.46809 -186.45856 -138.87034 371.73317 -380.19431 0 1153200 -380.19488 -380.19488 -14.066472 -18.747522 -21.74082 -1.7110727 -380.19488 0 1153300 -380.1949 -380.1949 4.7738496 5.396975 8.4611538 0.46342001 -380.1949 0 1153400 -380.19491 -380.19491 0.85218695 1.9418447 2.7260348 -2.1113186 -380.19491 0 1153500 -380.19491 -380.19491 -1.4298467 -1.3359685 -1.2185479 -1.7350238 -380.19491 0 1153600 -380.19491 -380.19491 -0.0027836394 0.00037102835 0.0014488687 -0.010170815 -380.19491 0 1153700 -380.19491 -380.19491 -0.00047150487 -0.00052985259 -0.0006132394 -0.00027142261 -380.19491 0 1153800 -380.19491 -380.19491 -3.8329565e-05 -0.0002245795 0.00015872896 -4.9138151e-05 -380.19491 0 1153900 -380.19491 -380.19491 1.8133276e-06 1.5545846e-06 2.4588037e-06 1.4265944e-06 -380.19491 0 1154000 -380.19491 -380.19491 9.6873242e-10 6.3064557e-09 1.9242195e-09 -5.324478e-09 -380.19491 0 1154052 -380.19491 -380.19491 7.3461611e-09 -1.362206e-09 2.4977729e-09 2.0902916e-08 -380.19491 0 Loop time of 1.09496 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.194312815 -380.194910214 -380.194910214 Force two-norm initial, final = 0.390908 1.86057e-11 Force max component initial, final = 0.324713 1.82557e-11 Final line search alpha, max atom move = 1 1.82557e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93157 | 0.93157 | 0.93157 | 0.0 | 85.08 Neigh | 0.02942 | 0.02942 | 0.02942 | 0.0 | 2.69 Comm | 0.031449 | 0.031449 | 0.031449 | 0.0 | 2.87 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.10 Other | | 0.1012 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154052 -380.07856 -380.07856 2.4490044 -310.76298 -96.421574 414.53157 -380.07856 0 1154100 -380.07946 -380.07946 -5.3389481 -7.1074824 -10.383567 1.4742049 -380.07946 0 1154200 -380.07948 -380.07948 0.21308273 0.60511391 0.67857226 -0.64443797 -380.07948 0 1154300 -380.07948 -380.07948 -0.0044569931 0.27568821 0.21551745 -0.50457664 -380.07948 0 1154400 -380.07948 -380.07948 -0.1861429 -0.29326353 -0.083542655 -0.18162252 -380.07948 0 1154426 -380.07948 -380.07948 0.0042765484 0.0075369856 0.0078091872 -0.0025165277 -380.07948 0 Loop time of 0.476883 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.078556167 -380.079476258 -380.079476258 Force two-norm initial, final = 0.471312 1.65157e-05 Force max component initial, final = 0.362111 6.82177e-06 Final line search alpha, max atom move = 1 6.82177e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38845 | 0.38845 | 0.38845 | 0.0 | 81.46 Neigh | 0.031021 | 0.031021 | 0.031021 | 0.0 | 6.50 Comm | 0.014527 | 0.014527 | 0.014527 | 0.0 | 3.05 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.04234 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154426 -379.95111 -379.95111 -14.093225 -437.25536 -72.84379 467.81948 -379.95111 0 1154500 -379.95255 -379.95255 -2.4487073 -1.5563122 -16.143817 10.354007 -379.95255 0 1154600 -379.95257 -379.95257 -0.1542733 -0.2982248 -0.67288215 0.50828705 -379.95257 0 1154700 -379.95257 -379.95257 -0.58893246 0.29767004 -0.67366775 -1.3907997 -379.95257 0 1154800 -379.95257 -379.95257 0.0026041358 0.0020093824 0.004636555 0.00116647 -379.95257 0 1154900 -379.95257 -379.95257 9.0046947e-06 -9.4014493e-06 3.0170419e-05 6.245114e-06 -379.95257 0 1155000 -379.95257 -379.95257 1.0032789e-07 1.6586186e-07 1.4428201e-07 -9.1601983e-09 -379.95257 0 1155100 -379.95257 -379.95257 1.4834477e-09 -4.6889875e-09 -1.8289491e-09 1.096828e-08 -379.95257 0 1155124 -379.95257 -379.95257 4.8598025e-10 4.4300307e-09 4.49689e-09 -7.46898e-09 -379.95257 0 Loop time of 0.890997 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.951109787 -379.952572877 -379.952572877 Force two-norm initial, final = 0.577614 9.50704e-12 Force max component initial, final = 0.408673 6.52312e-12 Final line search alpha, max atom move = 1 6.52312e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72473 | 0.72473 | 0.72473 | 0.0 | 81.34 Neigh | 0.059328 | 0.059328 | 0.059328 | 0.0 | 6.66 Comm | 0.027019 | 0.027019 | 0.027019 | 0.0 | 3.03 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.09 Other | | 0.07893 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1155124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155124 -380.00711 -380.00711 19.410846 -0.10546946 237.56407 -179.22606 -380.00711 0 1155200 -380.00732 -380.00732 -5.4915573 -6.2453491 -3.7767944 -6.4525284 -380.00732 0 1155300 -380.00732 -380.00732 0.61313379 0.33590504 0.61568837 0.88780796 -380.00732 0 1155400 -380.00732 -380.00732 0.00082721199 -0.0061910137 0.0089629578 -0.00029030813 -380.00732 0 1155447 -380.00732 -380.00732 -1.4636448e-05 6.4130249e-05 0.00021117169 -0.00031921128 -380.00732 0 Loop time of 0.396768 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.007106523 -380.007323049 -380.007323049 Force two-norm initial, final = 0.264625 5.61088e-07 Force max component initial, final = 0.207537 2.78894e-07 Final line search alpha, max atom move = 1 2.78894e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32372 | 0.32372 | 0.32372 | 0.0 | 81.59 Neigh | 0.025478 | 0.025478 | 0.025478 | 0.0 | 6.42 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.05 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.10 Other | | 0.03499 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1155447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155447 -379.88122 -379.88122 11.836925 -449.14535 8.0808122 476.57532 -379.88122 0 1155500 -379.88281 -379.88281 6.0133333 14.402911 1.195998 2.4410909 -379.88281 0 1155600 -379.88286 -379.88286 2.8439925 2.7109165 2.2784046 3.5426565 -379.88286 0 1155700 -379.88286 -379.88286 0.07937301 0.14304725 -0.3247441 0.41981588 -379.88286 0 1155800 -379.88286 -379.88286 -0.011158325 0.96117518 -0.42421702 -0.57043313 -379.88286 0 1155900 -379.88286 -379.88286 -1.3949848e-05 1.0811708e-05 3.3880327e-06 -5.6049286e-05 -379.88286 0 1156000 -379.88286 -379.88286 -1.2774336e-10 1.124476e-07 -1.7083612e-07 5.8005296e-08 -379.88286 0 1156095 -379.88286 -379.88286 7.2119731e-09 4.829883e-10 1.1741518e-08 9.4114128e-09 -379.88286 0 Loop time of 0.807955 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.881218269 -379.882855505 -379.882855505 Force two-norm initial, final = 0.588614 1.83601e-11 Force max component initial, final = 0.416338 1.02569e-11 Final line search alpha, max atom move = 1 1.02569e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6767 | 0.6767 | 0.6767 | 0.0 | 83.75 Neigh | 0.033086 | 0.033086 | 0.033086 | 0.0 | 4.10 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 2.94 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.07346 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1156095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156095 -379.75449 -379.75449 77.196993 -359.38275 64.311462 526.66227 -379.75449 0 1156100 -379.75608 -379.75608 14.487013 100.03212 -94.964757 38.393675 -379.75608 0 1156200 -379.75667 -379.75667 -5.1855052 -13.982761 1.4443707 -3.0181253 -379.75667 0 1156300 -379.75668 -379.75668 -0.24675876 -0.140578 0.14669396 -0.74639224 -379.75668 0 1156400 -379.75668 -379.75668 0.024604211 0.043779662 0.0078182116 0.022214761 -379.75668 0 1156500 -379.75668 -379.75668 3.5190709e-06 3.9301422e-06 3.1290968e-06 3.4979735e-06 -379.75668 0 1156600 -379.75668 -379.75668 4.6072031e-09 -3.3923697e-08 -1.9760738e-08 6.7506044e-08 -379.75668 0 1156628 -379.75668 -379.75668 1.9431061e-09 -9.5658562e-10 7.4664815e-10 6.0392558e-09 -379.75668 0 Loop time of 0.670196 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754486094 -379.756676844 -379.756676844 Force two-norm initial, final = 0.58196 6.25075e-12 Force max component initial, final = 0.460121 5.27548e-12 Final line search alpha, max atom move = 1 5.27548e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54875 | 0.54875 | 0.54875 | 0.0 | 81.88 Neigh | 0.040551 | 0.040551 | 0.040551 | 0.0 | 6.05 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 3.01 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.05999 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 70 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 : 1156628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156628 -379.63593 -379.63593 156.2979 -210.54839 119.88372 559.55838 -379.63593 0 1156700 -379.63848 -379.63848 0.32514746 1.8815235 -4.1662662 3.260185 -379.63848 0 1156800 -379.6385 -379.6385 0.40127998 -1.1994458 0.83888749 1.5643983 -379.6385 0 1156900 -379.6385 -379.6385 0.19750009 -0.33348517 -1.10953 2.0355154 -379.6385 0 1157000 -379.6385 -379.6385 0.1207736 0.089021163 0.11921085 0.15408879 -379.6385 0 1157059 -379.6385 -379.6385 -0.18291921 -0.1172134 -0.23450396 -0.19704027 -379.6385 0 Loop time of 0.521465 on 1 procs for 431 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 = -379.635932868 -379.638501232 -379.638501232 Force two-norm initial, final = 0.55831 0.00029021 Force max component initial, final = 0.488928 0.000204929 Final line search alpha, max atom move = 1 0.000204929 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42369 | 0.42369 | 0.42369 | 0.0 | 81.25 Neigh | 0.035439 | 0.035439 | 0.035439 | 0.0 | 6.80 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 3.05 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.09 Other | | 0.04588 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1157059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157059 -379.53467 -379.53467 204.19102 -103.30324 154.23437 561.64194 -379.53467 0 1157100 -379.53703 -379.53703 -87.709353 -148.83389 -25.148956 -89.145212 -379.53703 0 1157200 -379.53721 -379.53721 -5.8560786 0.09117481 -8.3107365 -9.3486742 -379.53721 0 1157300 -379.53721 -379.53721 -1.8763881 -1.3318385 -2.5064077 -1.7909179 -379.53721 0 1157400 -379.53721 -379.53721 -0.81099641 -1.4780371 -0.91870016 -0.036251969 -379.53721 0 1157500 -379.53721 -379.53721 -0.01401471 0.012791584 -0.023472079 -0.031363636 -379.53721 0 1157600 -379.53721 -379.53721 0.000256723 0.00015182515 0.0012846584 -0.0006663146 -379.53721 0 1157700 -379.53721 -379.53721 0.0001220508 0.00012795119 0.00010075218 0.00013744902 -379.53721 0 1157800 -379.53721 -379.53721 -1.0337098e-08 6.3563398e-07 6.8541088e-07 -1.3520562e-06 -379.53721 0 1157869 -379.53721 -379.53721 -6.0120895e-09 -2.7154519e-10 -8.2401201e-09 -9.5246031e-09 -379.53721 0 Loop time of 1.01204 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534669259 -379.53720807 -379.53720807 Force two-norm initial, final = 0.540272 1.86122e-11 Force max component initial, final = 0.490862 8.32428e-12 Final line search alpha, max atom move = 1 8.32428e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84823 | 0.84823 | 0.84823 | 0.0 | 83.81 Neigh | 0.041396 | 0.041396 | 0.041396 | 0.0 | 4.09 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 2.92 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.09174 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157869 -379.45581 -379.45581 159.01529 -172.85789 152.70935 497.1944 -379.45581 0 1157900 -379.45752 -379.45752 8.3592408 8.9864394 16.979025 -0.88774171 -379.45752 0 1158000 -379.45763 -379.45763 0.074450825 1.4780198 0.14011125 -1.3947785 -379.45763 0 1158100 -379.45763 -379.45763 0.060984634 0.058650204 0.088491169 0.035812527 -379.45763 0 Loop time of 0.308724 on 1 procs for 231 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.455808268 -379.457629937 -379.457629937 Force two-norm initial, final = 0.494582 0.000101309 Force max component initial, final = 0.434668 7.73754e-05 Final line search alpha, max atom move = 1 7.73754e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23799 | 0.23799 | 0.23799 | 0.0 | 77.09 Neigh | 0.034889 | 0.034889 | 0.034889 | 0.0 | 11.30 Comm | 0.0098369 | 0.0098369 | 0.0098369 | 0.0 | 3.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.09 Other | | 0.0257 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158100 -379.39877 -379.39877 59.695241 -323.17253 117.85941 384.39884 -379.39877 0 1158200 -379.39969 -379.39969 -3.575415 -5.5821441 -2.0562386 -3.0878624 -379.39969 0 1158300 -379.39969 -379.39969 -2.2636497 -2.7465136 -4.4682088 0.4237734 -379.39969 0 1158400 -379.39969 -379.39969 0.3625101 0.23678463 0.66162157 0.1891241 -379.39969 0 1158500 -379.39969 -379.39969 -0.14115746 -0.085736822 -0.14315047 -0.19458508 -379.39969 0 1158600 -379.39969 -379.39969 -1.8515303e-06 -6.4579901e-05 1.5423705e-05 4.3601605e-05 -379.39969 0 1158700 -379.39969 -379.39969 -1.7020793e-07 -2.9723013e-07 -1.6527342e-07 -4.8120257e-08 -379.39969 0 1158746 -379.39969 -379.39969 -7.1879999e-08 -1.6583889e-07 -4.1702169e-09 -4.563089e-08 -379.39969 0 Loop time of 0.755392 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 = -379.398765298 -379.399690627 -379.399690627 Force two-norm initial, final = 0.457391 1.51327e-10 Force max component initial, final = 0.336148 1.45079e-10 Final line search alpha, max atom move = 1 1.45079e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64333 | 0.64333 | 0.64333 | 0.0 | 85.17 Neigh | 0.022464 | 0.022464 | 0.022464 | 0.0 | 2.97 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.83 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.06739 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1158746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158746 -379.36394 -379.36394 48.678848 -237.78434 76.166372 307.65451 -379.36394 0 1158800 -379.36439 -379.36439 -5.6852116 -4.514071 -7.2561007 -5.2854632 -379.36439 0 1158900 -379.36441 -379.36441 -0.83467624 1.6924515 2.2883788 -6.484859 -379.36441 0 1159000 -379.36441 -379.36441 -0.043915325 0.070354399 -0.096826906 -0.10527347 -379.36441 0 1159100 -379.36441 -379.36441 -0.03025461 -0.026028265 -0.021732994 -0.043002573 -379.36441 0 1159200 -379.36441 -379.36441 -0.0018938265 -0.0019350638 -0.0020665796 -0.0016798362 -379.36441 0 1159300 -379.36441 -379.36441 -2.0818251e-05 4.9984152e-06 -6.17219e-05 -5.7312683e-06 -379.36441 0 1159400 -379.36441 -379.36441 -6.0402878e-08 -5.0527249e-08 -6.4414761e-08 -6.6266623e-08 -379.36441 0 1159403 -379.36441 -379.36441 -1.4013058e-08 -1.4818178e-08 -1.0268161e-08 -1.6952836e-08 -379.36441 0 Loop time of 0.806929 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.363937034 -379.364407168 -379.364407168 Force two-norm initial, final = 0.349524 3.11665e-11 Force max component initial, final = 0.269084 1.48261e-11 Final line search alpha, max atom move = 1 1.48261e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67593 | 0.67593 | 0.67593 | 0.0 | 83.77 Neigh | 0.034681 | 0.034681 | 0.034681 | 0.0 | 4.30 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 2.90 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.07202 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159403 -379.35412 -379.35412 78.622429 -26.708068 33.376298 229.19906 -379.35412 0 1159500 -379.35431 -379.35431 4.395434 4.5991012 10.673342 -2.0861415 -379.35431 0 1159600 -379.35431 -379.35431 -2.7405582 -3.0568769 -2.1150395 -3.0497583 -379.35431 0 1159700 -379.35431 -379.35431 1.2697393 0.06697507 1.1477919 2.5944509 -379.35431 0 1159800 -379.35431 -379.35431 0.0001363065 0.0094747752 -0.012077096 0.0030112405 -379.35431 0 1159900 -379.35431 -379.35431 4.5641145e-05 7.2187662e-05 0.00026425978 -0.00019952401 -379.35431 0 1160000 -379.35431 -379.35431 1.1951294e-07 1.8600457e-06 -2.1324406e-06 6.3093372e-07 -379.35431 0 1160057 -379.35431 -379.35431 -7.3062072e-09 3.5448281e-09 -2.3827744e-08 -1.6357061e-09 -379.35431 0 Loop time of 0.838637 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354115731 -379.354307336 -379.354307336 Force two-norm initial, final = 0.205476 6.08961e-11 Force max component initial, final = 0.200492 2.08459e-11 Final line search alpha, max atom move = 1 2.08459e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68692 | 0.68692 | 0.68692 | 0.0 | 81.91 Neigh | 0.051984 | 0.051984 | 0.051984 | 0.0 | 6.20 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 2.99 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.09 Other | | 0.07375 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160057 -379.37002 -379.37002 89.323542 178.76447 -14.974839 104.181 -379.37002 0 1160100 -379.37007 -379.37007 0.0030778695 0.38139941 -0.99126055 0.61909475 -379.37007 0 1160200 -379.37007 -379.37007 1.5903601 2.6626554 2.6372985 -0.5288737 -379.37007 0 1160300 -379.37007 -379.37007 -0.25179801 0.23752442 0.35704315 -1.3499616 -379.37007 0 1160400 -379.37007 -379.37007 0.07657895 -0.49325641 -0.36316906 1.0861623 -379.37007 0 1160500 -379.37007 -379.37007 0.33328734 0.60775794 -0.043594763 0.43569884 -379.37007 0 1160600 -379.37007 -379.37007 -0.021632772 0.0064625441 -0.036687981 -0.034672878 -379.37007 0 1160700 -379.37007 -379.37007 7.5713538e-05 1.3152956e-05 4.8463613e-05 0.00016552404 -379.37007 0 1160800 -379.37007 -379.37007 -1.1710025e-07 4.5253778e-07 -2.7965775e-07 -5.2418077e-07 -379.37007 0 1160900 -379.37007 -379.37007 -1.0154695e-08 -1.3044501e-07 -8.0478136e-08 1.8045906e-07 -379.37007 0 1160920 -379.37007 -379.37007 -2.9048891e-09 -3.2213188e-09 -3.7916255e-09 -1.7017228e-09 -379.37007 0 Loop time of 1.05735 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.370018549 -379.370071378 -379.370071378 Force two-norm initial, final = 0.182361 6.53749e-12 Force max component initial, final = 0.156394 3.31757e-12 Final line search alpha, max atom move = 1 3.31757e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91762 | 0.91762 | 0.91762 | 0.0 | 86.78 Neigh | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.17 Comm | 0.029119 | 0.029119 | 0.029119 | 0.0 | 2.75 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.10 Other | | 0.097 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160920 -379.4098 -379.4098 40.484745 285.40508 -72.456169 -91.494673 -379.4098 0 1161000 -379.41006 -379.41006 2.8375285 5.1122656 9.7203427 -6.3200228 -379.41006 0 1161100 -379.41007 -379.41007 -1.2050485 -2.8866937 2.815687 -3.5441388 -379.41007 0 1161200 -379.41007 -379.41007 -1.3513195 -0.36740762 -2.6509255 -1.0356253 -379.41007 0 1161300 -379.41007 -379.41007 0.0085244479 -0.14594508 0.12990867 0.041609757 -379.41007 0 1161400 -379.41007 -379.41007 -0.00096447912 -0.0011232935 -0.00067155234 -0.0010985915 -379.41007 0 1161500 -379.41007 -379.41007 -8.6995302e-06 -7.6769639e-06 -1.061864e-05 -7.8029869e-06 -379.41007 0 1161600 -379.41007 -379.41007 -2.2339729e-09 -9.734409e-11 -3.1550162e-10 -6.2890731e-09 -379.41007 0 1161660 -379.41007 -379.41007 -1.0014394e-08 -7.6529491e-09 -7.0929553e-09 -1.5297277e-08 -379.41007 0 Loop time of 0.911133 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.409800047 -379.410074029 -379.410074029 Force two-norm initial, final = 0.273664 1.76488e-11 Force max component initial, final = 0.249706 1.33848e-11 Final line search alpha, max atom move = 1 1.33848e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76527 | 0.76527 | 0.76527 | 0.0 | 83.99 Neigh | 0.038351 | 0.038351 | 0.038351 | 0.0 | 4.21 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 2.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.08054 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 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 : 1161660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161660 -379.47195 -379.47195 -97.893229 190.8484 -125.8537 -358.67439 -379.47195 0 1161700 -379.47312 -379.47312 -3.2025354 -8.5255133 -38.038428 36.956335 -379.47312 0 1161800 -379.47328 -379.47328 -5.944728 -4.5882908 -6.1158925 -7.1300008 -379.47328 0 1161900 -379.47328 -379.47328 -2.5239796 -6.4964284 -1.0052904 -0.070219986 -379.47328 0 1162000 -379.47329 -379.47329 0.05131009 0.29266652 0.12930512 -0.26804138 -379.47329 0 1162100 -379.47329 -379.47329 0.0050845019 -0.0047055645 0.018516317 0.0014427535 -379.47329 0 1162200 -379.47329 -379.47329 0.010167412 0.0077997182 0.014403701 0.0082988156 -379.47329 0 1162300 -379.47329 -379.47329 0.00017839713 0.00029719686 6.3569092e-05 0.00017442543 -379.47329 0 1162400 -379.47329 -379.47329 -1.4418293e-05 -2.7216829e-05 -1.5251822e-05 -7.8622714e-07 -379.47329 0 1162500 -379.47329 -379.47329 6.9482413e-08 1.0972151e-07 6.9499472e-08 2.9226253e-08 -379.47329 0 1162533 -379.47329 -379.47329 1.6970018e-09 1.0282237e-09 6.4603487e-12 4.0563213e-09 -379.47329 0 Loop time of 1.11161 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.471946944 -379.473285758 -379.473285758 Force two-norm initial, final = 0.384309 1.12481e-11 Force max component initial, final = 0.313797 3.54895e-12 Final line search alpha, max atom move = 1 3.54895e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93084 | 0.93084 | 0.93084 | 0.0 | 83.74 Neigh | 0.048255 | 0.048255 | 0.048255 | 0.0 | 4.34 Comm | 0.032249 | 0.032249 | 0.032249 | 0.0 | 2.90 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.09 Other | | 0.09902 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1162533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162533 -379.55938 -379.55938 -251.09889 1.1606167 -142.00546 -612.45182 -379.55938 0 1162600 -379.56235 -379.56235 37.931244 42.582531 31.966696 39.244506 -379.56235 0 1162700 -379.56251 -379.56251 -1.9069892 -2.4184086 -2.0424274 -1.2601317 -379.56251 0 1162800 -379.56251 -379.56251 1.982128 1.5798508 1.2957176 3.0708156 -379.56251 0 1162900 -379.56251 -379.56251 0.0013520602 0.049884468 -0.051000612 0.0051723239 -379.56251 0 1163000 -379.56251 -379.56251 4.517853e-05 5.8920387e-05 5.8384677e-05 1.8230525e-05 -379.56251 0 1163100 -379.56251 -379.56251 1.428987e-08 -2.9594383e-07 1.7700333e-07 1.6181011e-07 -379.56251 0 1163128 -379.56251 -379.56251 -3.0273677e-08 7.2283661e-08 -9.2747594e-09 -1.5382993e-07 -379.56251 0 Loop time of 0.776278 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.559380126 -379.562514732 -379.562514732 Force two-norm initial, final = 0.569734 1.49706e-10 Force max component initial, final = 0.535691 1.34549e-10 Final line search alpha, max atom move = 1 1.34549e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61878 | 0.61878 | 0.61878 | 0.0 | 79.71 Neigh | 0.066703 | 0.066703 | 0.066703 | 0.0 | 8.59 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 3.04 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.06638 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1163128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163128 -379.6738 -379.6738 -262.17626 47.764105 -120.81838 -713.47449 -379.6738 0 1163200 -379.67761 -379.67761 -42.778514 -56.150858 -66.313807 -5.8708763 -379.67761 0 1163300 -379.67765 -379.67765 -4.6733613 -4.487347 -3.7587057 -5.7740312 -379.67765 0 1163400 -379.67765 -379.67765 0.96724802 0.74425588 0.39304203 1.7644462 -379.67765 0 1163500 -379.67765 -379.67765 -0.027503779 -0.01939442 -0.068819905 0.0057029888 -379.67765 0 1163600 -379.67765 -379.67765 -4.323885e-05 -8.0507546e-05 -2.2442615e-05 -2.6766389e-05 -379.67765 0 1163700 -379.67765 -379.67765 1.1565434e-06 2.4440374e-06 8.3476466e-07 1.9082819e-07 -379.67765 0 1163775 -379.67765 -379.67765 -8.756069e-09 1.001068e-08 -1.4886758e-08 -2.1392129e-08 -379.67765 0 Loop time of 0.847953 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.673800412 -379.677650261 -379.677650261 Force two-norm initial, final = 0.657697 2.46343e-11 Force max component initial, final = 0.623785 1.87038e-11 Final line search alpha, max atom move = 1 1.87038e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68029 | 0.68029 | 0.68029 | 0.0 | 80.23 Neigh | 0.068949 | 0.068949 | 0.068949 | 0.0 | 8.13 Comm | 0.025804 | 0.025804 | 0.025804 | 0.0 | 3.04 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.07197 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163775 -379.8076 -379.8076 -166.60357 248.76345 -73.288524 -675.28564 -379.8076 0 1163800 -379.81025 -379.81025 -187.54641 -331.43495 -166.3872 -64.817092 -379.81025 0 1163900 -379.81082 -379.81082 31.571585 58.266134 -40.417159 76.86578 -379.81082 0 1164000 -379.81086 -379.81086 -0.1321737 1.6971983 -2.2924257 0.19870633 -379.81086 0 1164100 -379.81086 -379.81086 -1.8234675 -4.0737721 0.98704346 -2.3836738 -379.81086 0 1164200 -379.81086 -379.81086 -0.5398468 -0.92452314 -0.79583267 0.10081542 -379.81086 0 1164300 -379.81086 -379.81086 0.0041918829 0.011513254 0.02023709 -0.019174696 -379.81086 0 1164400 -379.81086 -379.81086 1.8715269e-06 6.790897e-06 2.4969813e-06 -3.6732976e-06 -379.81086 0 1164500 -379.81086 -379.81086 -1.0131547e-06 -8.0923152e-07 -1.2176158e-06 -1.0126169e-06 -379.81086 0 1164600 -379.81086 -379.81086 1.2325264e-09 -7.4392955e-11 -1.5473536e-09 5.3193257e-09 -379.81086 0 1164700 -379.81086 -379.81086 -4.9732729e-09 -2.0942519e-09 -9.0565231e-09 -3.7690437e-09 -379.81086 0 1164722 -379.81086 -379.81086 1.4493317e-09 3.0338479e-09 7.6293689e-10 5.5121039e-10 -379.81086 0 Loop time of 1.24139 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.807599249 -379.810861982 -379.810861982 Force two-norm initial, final = 0.655489 3.37585e-12 Force max component initial, final = 0.590154 2.65006e-12 Final line search alpha, max atom move = 1 2.65006e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98838 | 0.98838 | 0.98838 | 0.0 | 79.62 Neigh | 0.11029 | 0.11029 | 0.11029 | 0.0 | 8.88 Comm | 0.037705 | 0.037705 | 0.037705 | 0.0 | 3.04 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.09 Other | | 0.1037 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 194 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164722 -379.94783 -379.94783 -45.262085 441.53916 -13.349451 -563.97596 -379.94783 0 1164800 -379.95001 -379.95001 28.182833 16.729772 19.254459 48.56427 -379.95001 0 1164900 -379.95007 -379.95007 -1.0014974 -1.4863839 0.080978242 -1.5990864 -379.95007 0 1165000 -379.95007 -379.95007 0.49291445 0.84266354 0.59200937 0.04407044 -379.95007 0 1165100 -379.95007 -379.95007 0.21301132 0.36837265 0.16794165 0.10271966 -379.95007 0 1165200 -379.95007 -379.95007 -0.00039083251 -0.0013809544 -0.0018264222 0.0020348791 -379.95007 0 1165300 -379.95007 -379.95007 -0.00015296669 -0.00025283643 -0.00018449475 -2.1568878e-05 -379.95007 0 1165400 -379.95007 -379.95007 -4.6941874e-06 -3.4535566e-06 1.0371841e-06 -1.166619e-05 -379.95007 0 1165500 -379.95007 -379.95007 3.0406224e-09 1.6299404e-08 1.5883029e-09 -8.7658402e-09 -379.95007 0 1165565 -379.95007 -379.95007 -3.20881e-09 -5.9568291e-10 -5.6073906e-09 -3.4233566e-09 -379.95007 0 Loop time of 1.03524 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.947826 -379.950067908 -379.950067908 Force two-norm initial, final = 0.644287 6.4317e-12 Force max component initial, final = 0.492746 4.89919e-12 Final line search alpha, max atom move = 1 4.89919e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87085 | 0.87085 | 0.87085 | 0.0 | 84.12 Neigh | 0.042522 | 0.042522 | 0.042522 | 0.0 | 4.11 Comm | 0.029525 | 0.029525 | 0.029525 | 0.0 | 2.85 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.10 Other | | 0.09116 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165565 -380.08238 -380.08238 30.039656 501.09557 33.505875 -444.48247 -380.08238 0 1165600 -380.08366 -380.08366 -42.957903 -55.889848 -27.987535 -44.996325 -380.08366 0 1165700 -380.08373 -380.08373 2.760053 -1.3800002 2.1805305 7.4796287 -380.08373 0 1165800 -380.08373 -380.08373 0.088885856 0.075078872 0.073082745 0.11849595 -380.08373 0 1165900 -380.08373 -380.08373 -1.8136823e-05 0.00011602515 -4.1381488e-05 -0.00012905413 -380.08373 0 1166000 -380.08373 -380.08373 8.1377132e-08 6.8339717e-08 -1.1351064e-07 2.8930232e-07 -380.08373 0 1166011 -380.08373 -380.08373 -7.311397e-09 6.5132338e-09 -1.0413192e-07 7.5684494e-08 -380.08373 0 Loop time of 0.588363 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.082377693 -380.08373291 -380.08373291 Force two-norm initial, final = 0.598681 1.714e-10 Force max component initial, final = 0.437758 9.09774e-11 Final line search alpha, max atom move = 1 9.09774e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47892 | 0.47892 | 0.47892 | 0.0 | 81.40 Neigh | 0.040388 | 0.040388 | 0.040388 | 0.0 | 6.86 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 2.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.10 Other | | 0.05078 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1166011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166011 -380.20375 -380.20375 29.527964 399.32974 56.483753 -367.2296 -380.20375 0 1166100 -380.20452 -380.20452 -1.015459 -4.1933573 -5.3085777 6.4555581 -380.20452 0 1166200 -380.20452 -380.20452 0.051744423 -0.47035989 -0.067688489 0.69328165 -380.20452 0 1166300 -380.20452 -380.20452 -1.1541474 -1.3193537 -0.6178689 -1.5252196 -380.20452 0 1166400 -380.20452 -380.20452 -0.014621501 -0.022428416 -0.018197418 -0.0032386709 -380.20452 0 1166418 -380.20452 -380.20452 0.0010564061 -0.0037617214 0.0049717192 0.0019592206 -380.20452 0 Loop time of 0.528865 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.203750616 -380.204524316 -380.204524316 Force two-norm initial, final = 0.48525 3.21637e-05 Force max component initial, final = 0.348848 6.90629e-06 Final line search alpha, max atom move = 1 6.90629e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42682 | 0.42682 | 0.42682 | 0.0 | 80.70 Neigh | 0.040825 | 0.040825 | 0.040825 | 0.0 | 7.72 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 3.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.09 Other | | 0.04475 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 66 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 : 1166418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166418 -380.30843 -380.30843 2.6665972 274.80599 97.860066 -364.66627 -380.30843 0 1166500 -380.30899 -380.30899 -1.3692622 10.648808 -25.750098 10.993502 -380.30899 0 1166600 -380.30899 -380.30899 0.70468556 -0.55375895 0.8982488 1.7695668 -380.30899 0 1166700 -380.30899 -380.30899 0.0081713456 1.5517582 0.6639802 -2.1912244 -380.30899 0 1166800 -380.30899 -380.30899 -0.33741221 -0.35187442 -0.41543002 -0.24493219 -380.30899 0 1166900 -380.30899 -380.30899 -0.068175984 -0.43405249 -0.061780294 0.29130483 -380.30899 0 1167000 -380.30899 -380.30899 0.11117537 0.076806345 0.23210383 0.024615939 -380.30899 0 1167100 -380.30899 -380.30899 -0.096575028 -0.14339901 -0.078749383 -0.067576691 -380.30899 0 1167200 -380.30899 -380.30899 -1.289897e-06 4.3755148e-05 -6.5518847e-05 1.7894008e-05 -380.30899 0 1167300 -380.30899 -380.30899 1.2589664e-08 1.7190718e-06 -2.0760385e-06 3.9473564e-07 -380.30899 0 1167381 -380.30899 -380.30899 -4.322126e-08 -9.0066045e-08 1.8971778e-08 -5.8569511e-08 -380.30899 0 Loop time of 1.20102 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308431362 -380.308992754 -380.308992754 Force two-norm initial, final = 0.413878 9.70194e-11 Force max component initial, final = 0.318564 7.86621e-11 Final line search alpha, max atom move = 1 7.86621e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 86.15 Neigh | 0.022586 | 0.022586 | 0.022586 | 0.0 | 1.88 Comm | 0.033348 | 0.033348 | 0.033348 | 0.0 | 2.78 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.10 Other | | 0.1091 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167381 -380.39491 -380.39491 -27.512508 148.49202 157.21021 -388.23975 -380.39491 0 1167400 -380.39531 -380.39531 20.999465 24.933057 42.513809 -4.4484705 -380.39531 0 1167500 -380.39545 -380.39545 -2.1179153 -5.3185158 -6.5577581 5.522528 -380.39545 0 1167600 -380.39545 -380.39545 -0.13538152 -0.1620813 -0.10557832 -0.13848495 -380.39545 0 1167700 -380.39545 -380.39545 -0.11526778 -0.078372679 -0.15892526 -0.10850541 -380.39545 0 1167800 -380.39545 -380.39545 4.6221171e-05 0.00040042374 -0.00027153271 9.7724876e-06 -380.39545 0 1167900 -380.39545 -380.39545 -7.9164306e-08 -4.5033267e-08 -9.2722341e-08 -9.973731e-08 -380.39545 0 1167974 -380.39545 -380.39545 5.6306807e-09 3.5244595e-09 5.312118e-09 8.0554647e-09 -380.39545 0 Loop time of 0.757656 on 1 procs for 593 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 = -380.394906675 -380.39544687 -380.39544687 Force two-norm initial, final = 0.393083 1.22487e-11 Force max component initial, final = 0.33915 7.03831e-12 Final line search alpha, max atom move = 1 7.03831e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61646 | 0.61646 | 0.61646 | 0.0 | 81.36 Neigh | 0.053882 | 0.053882 | 0.053882 | 0.0 | 7.11 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 2.97 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.06404 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167974 -380.46191 -380.46191 -40.737672 17.770486 222.88619 -362.86969 -380.46191 0 1168000 -380.46235 -380.46235 1.2467591 -11.741101 -0.71705549 16.198433 -380.46235 0 1168100 -380.46239 -380.46239 -1.8846525 -1.5534041 -2.1679135 -1.93264 -380.46239 0 1168200 -380.4624 -380.4624 1.0149864 0.77467603 0.85905519 1.4112281 -380.4624 0 1168300 -380.4624 -380.4624 -0.16578517 -0.20872632 -0.094899051 -0.19373015 -380.4624 0 1168400 -380.4624 -380.4624 0.018180239 0.017428849 0.017724795 0.019387073 -380.4624 0 1168500 -380.4624 -380.4624 -6.4672858e-07 -8.7296122e-07 -6.4578574e-07 -4.2143879e-07 -380.4624 0 1168600 -380.4624 -380.4624 -3.7955687e-09 -4.6087238e-09 -1.8320659e-09 -4.9459166e-09 -380.4624 0 1168651 -380.4624 -380.4624 -1.0930148e-09 1.62851e-09 1.6038702e-09 -6.5114245e-09 -380.4624 0 Loop time of 0.843565 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.461912043 -380.462395386 -380.462395386 Force two-norm initial, final = 0.376548 7.03278e-12 Force max component initial, final = 0.316972 5.68883e-12 Final line search alpha, max atom move = 1 5.68883e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7131 | 0.7131 | 0.7131 | 0.0 | 84.53 Neigh | 0.030933 | 0.030933 | 0.030933 | 0.0 | 3.67 Comm | 0.02392 | 0.02392 | 0.02392 | 0.0 | 2.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.07464 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168651 -380.50768 -380.50768 -34.843123 -102.30471 283.23831 -285.46297 -380.50768 0 1168700 -380.508 -380.508 21.320549 17.938363 4.5812484 41.442034 -380.508 0 1168800 -380.50801 -380.50801 -0.037220992 -2.646022 -0.2047535 2.7391125 -380.50801 0 1168900 -380.50801 -380.50801 0.0073271531 -0.0019778394 0.0098198356 0.014139463 -380.50801 0 1169000 -380.50801 -380.50801 0.00011644783 0.00026301861 5.4847711e-05 3.1477167e-05 -380.50801 0 1169100 -380.50801 -380.50801 -3.0419416e-08 -1.2270675e-06 2.0183927e-06 -8.8258348e-07 -380.50801 0 1169187 -380.50801 -380.50801 -1.4499297e-08 -8.5837278e-09 -1.2554956e-08 -2.2359208e-08 -380.50801 0 Loop time of 0.654808 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.507676111 -380.508014745 -380.508014745 Force two-norm initial, final = 0.365462 3.22609e-11 Force max component initial, final = 0.249342 1.95327e-11 Final line search alpha, max atom move = 1 1.95327e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55275 | 0.55275 | 0.55275 | 0.0 | 84.41 Neigh | 0.024623 | 0.024623 | 0.024623 | 0.0 | 3.76 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 2.87 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.05787 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169187 -380.53051 -380.53051 -26.068059 -221.4672 319.67154 -176.40851 -380.53051 0 1169200 -380.53067 -380.53067 -3.6468983 4.6118037 -8.0557209 -7.4967776 -380.53067 0 1169300 -380.5307 -380.5307 -1.6411231 -0.13604805 -1.8978654 -2.8894558 -380.5307 0 1169400 -380.5307 -380.5307 -0.7386404 -0.96682909 -1.326896 0.07780391 -380.5307 0 1169500 -380.5307 -380.5307 0.33246041 1.114324 -0.14756321 0.030620384 -380.5307 0 1169600 -380.5307 -380.5307 -0.089180202 -0.070831796 -0.077543408 -0.1191654 -380.5307 0 1169700 -380.5307 -380.5307 -0.0029922169 -0.00029815725 -0.0040151315 -0.004663362 -380.5307 0 1169800 -380.5307 -380.5307 -7.0250414e-06 -6.2196906e-06 -5.9559843e-06 -8.8994493e-06 -380.5307 0 1169900 -380.5307 -380.5307 5.7392511e-07 5.9529765e-07 5.5484846e-07 5.7162922e-07 -380.5307 0 1170000 -380.5307 -380.5307 -1.7178113e-09 -8.09734e-09 -5.0853321e-10 3.4524394e-09 -380.5307 0 Loop time of 1.01739 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.530512592 -380.530703306 -380.530703306 Force two-norm initial, final = 0.374571 8.66939e-12 Force max component initial, final = 0.279209 7.07337e-12 Final line search alpha, max atom move = 1 7.07337e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88063 | 0.88063 | 0.88063 | 0.0 | 86.56 Neigh | 0.015594 | 0.015594 | 0.015594 | 0.0 | 1.53 Comm | 0.02775 | 0.02775 | 0.02775 | 0.0 | 2.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.11 Other | | 0.09217 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170000 -380.52939 -380.52939 -28.900389 -327.40419 308.30357 -67.600547 -380.52939 0 1170100 -380.52951 -380.52951 -1.1879417 -0.65839104 0.36153588 -3.2669699 -380.52951 0 1170200 -380.52951 -380.52951 0.39145517 2.3415348 -0.5075988 -0.65957046 -380.52951 0 1170300 -380.52951 -380.52951 -0.25025972 -1.2900183 0.22022123 0.31901791 -380.52951 0 1170400 -380.52951 -380.52951 0.0092166967 0.014097742 0.0020956935 0.011456655 -380.52951 0 1170500 -380.52951 -380.52951 9.528197e-05 0.00011910211 0.00011178125 5.4962546e-05 -380.52951 0 1170600 -380.52951 -380.52951 3.0850982e-06 -2.008912e-05 4.3678521e-05 -1.4334107e-05 -380.52951 0 1170700 -380.52951 -380.52951 -9.4896801e-08 -1.2101129e-07 -5.7087027e-08 -1.0659208e-07 -380.52951 0 1170800 -380.52951 -380.52951 7.8543242e-10 -9.0713018e-10 -2.204836e-09 5.4682634e-09 -380.52951 0 1170850 -380.52951 -380.52951 1.6010097e-10 -5.0821699e-10 2.6977244e-09 -1.7092045e-09 -380.52951 0 Loop time of 1.02646 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.529393684 -380.529508443 -380.529508443 Force two-norm initial, final = 0.397958 4.55886e-12 Force max component initial, final = 0.285954 2.35554e-12 Final line search alpha, max atom move = 1 2.35554e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8944 | 0.8944 | 0.8944 | 0.0 | 87.13 Neigh | 0.0097444 | 0.0097444 | 0.0097444 | 0.0 | 0.95 Comm | 0.027891 | 0.027891 | 0.027891 | 0.0 | 2.72 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.10 Other | | 0.09325 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1170850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170850 -380.50478 -380.50478 -53.151734 -419.44888 241.74985 18.243826 -380.50478 0 1170900 -380.50488 -380.50488 1.3371385 4.1661373 -0.89451226 0.73979041 -380.50488 0 1171000 -380.50488 -380.50488 0.43435862 0.071323532 0.019591035 1.2121613 -380.50488 0 1171100 -380.50488 -380.50488 0.025463001 -0.032048876 0.11218984 -0.0037519642 -380.50488 0 1171200 -380.50488 -380.50488 0.15013509 0.15387288 0.21889653 0.077635878 -380.50488 0 1171300 -380.50488 -380.50488 -0.00017491299 -0.00041452832 9.7212653e-05 -0.0002074233 -380.50488 0 1171400 -380.50488 -380.50488 -5.5363539e-08 -5.5047859e-08 -1.163929e-07 5.3501399e-09 -380.50488 0 1171500 -380.50488 -380.50488 9.2052836e-09 9.0740308e-09 -1.9885539e-08 3.8427359e-08 -380.50488 0 1171537 -380.50488 -380.50488 9.2167376e-09 1.0218791e-09 9.5806428e-09 1.7047691e-08 -380.50488 0 Loop time of 0.833266 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.504782957 -380.504883642 -380.504883642 Force two-norm initial, final = 0.423672 2.0989e-11 Force max component initial, final = 0.366337 1.4888e-11 Final line search alpha, max atom move = 1 1.4888e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73152 | 0.73152 | 0.73152 | 0.0 | 87.79 Neigh | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.16 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 2.73 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.07664 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1171537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171537 -380.45867 -380.45867 -40.052881 -433.37866 185.57496 127.64506 -380.45867 0 1171600 -380.45878 -380.45878 -1.9986219 2.3710722 -1.2650178 -7.10192 -380.45878 0 1171700 -380.45878 -380.45878 -0.047602121 -0.014015882 -0.022155945 -0.10663454 -380.45878 0 1171780 -380.45878 -380.45878 -0.017109808 -0.025697481 -0.012782219 -0.012849725 -380.45878 0 Loop time of 0.305611 on 1 procs for 243 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 = -380.458671193 -380.458780189 -380.458780189 Force two-norm initial, final = 0.426883 2.95322e-05 Force max component initial, final = 0.378488 2.24487e-05 Final line search alpha, max atom move = 1 2.24487e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26148 | 0.26148 | 0.26148 | 0.0 | 85.56 Neigh | 0.0074525 | 0.0074525 | 0.0074525 | 0.0 | 2.44 Comm | 0.0085704 | 0.0085704 | 0.0085704 | 0.0 | 2.80 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.10 Other | | 0.02778 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1171780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171780 -380.3943 -380.3943 23.795009 -377.01828 157.44147 290.96184 -380.3943 0 1171800 -380.39453 -380.39453 81.785123 58.719896 99.131471 87.504001 -380.39453 0 1171900 -380.39456 -380.39456 0.82113125 1.9020143 1.6230246 -1.0616451 -380.39456 0 1172000 -380.39456 -380.39456 0.3566825 0.65489516 0.027114006 0.38803833 -380.39456 0 1172100 -380.39456 -380.39456 -0.13913799 -0.15860138 -0.17943815 -0.079374452 -380.39456 0 1172200 -380.39456 -380.39456 0.0068386867 -0.0068395175 0.024627817 0.0027277609 -380.39456 0 1172282 -380.39456 -380.39456 0.00090351826 0.0029564137 0.0046655769 -0.0049114358 -380.39456 0 Loop time of 0.628342 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394301528 -380.394557859 -380.394557859 Force two-norm initial, final = 0.439757 6.55469e-06 Force max component initial, final = 0.329256 4.28861e-06 Final line search alpha, max atom move = 1 4.28861e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53331 | 0.53331 | 0.53331 | 0.0 | 84.88 Neigh | 0.019888 | 0.019888 | 0.019888 | 0.0 | 3.17 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.10 Other | | 0.05644 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1172282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172282 -380.31744 -380.31744 85.948624 -339.59323 131.79639 465.64272 -380.31744 0 1172300 -380.31808 -380.31808 -8.8491679 -10.442146 20.774177 -36.879534 -380.31808 0 1172400 -380.31815 -380.31815 3.3143784 3.3262052 2.5001916 4.1167383 -380.31815 0 1172500 -380.31815 -380.31815 -0.3010848 0.96095955 -0.28759207 -1.5766219 -380.31815 0 1172600 -380.31815 -380.31815 -0.028735573 -0.021181918 -0.0097393065 -0.055285495 -380.31815 0 1172700 -380.31815 -380.31815 -0.0017015784 -0.0013830371 -0.0031101051 -0.00061159318 -380.31815 0 1172800 -380.31815 -380.31815 6.5103275e-07 3.7582405e-07 1.0790044e-06 4.9826978e-07 -380.31815 0 1172868 -380.31815 -380.31815 -3.0384448e-09 1.4067338e-08 -1.2867655e-08 -1.0315017e-08 -380.31815 0 Loop time of 0.735776 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.317444808 -380.318154915 -380.318154915 Force two-norm initial, final = 0.522557 2.36764e-11 Force max component initial, final = 0.406657 1.22891e-11 Final line search alpha, max atom move = 1 1.22891e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62881 | 0.62881 | 0.62881 | 0.0 | 85.46 Neigh | 0.01843 | 0.01843 | 0.01843 | 0.0 | 2.50 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 2.80 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.10 Other | | 0.0671 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1172868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172868 -380.23676 -380.23676 143.04316 -263.50212 121.14524 571.48636 -380.23676 0 1172900 -380.23788 -380.23788 -50.681044 -64.791878 -28.942163 -58.309091 -380.23788 0 1173000 -380.23795 -380.23795 -1.1921031 0.83866553 2.3292967 -6.7442715 -380.23795 0 1173100 -380.23796 -380.23796 -9.8374913 -9.5981673 -10.308088 -9.6062183 -380.23796 0 1173200 -380.23796 -380.23796 -2.175981 -1.8258704 -0.96734945 -3.7347233 -380.23796 0 1173300 -380.23796 -380.23796 0.0099231825 0.048482334 0.036436226 -0.055149012 -380.23796 0 1173400 -380.23796 -380.23796 -0.0020757374 0.0035732839 0.011564968 -0.021365465 -380.23796 0 1173500 -380.23796 -380.23796 -0.00012537721 -0.00025637872 -0.00034803844 0.00022828554 -380.23796 0 1173600 -380.23796 -380.23796 2.7035703e-07 2.477392e-07 4.6888532e-07 9.4446571e-08 -380.23796 0 1173698 -380.23796 -380.23796 1.3309982e-09 2.7606069e-09 -3.0817141e-09 4.3141016e-09 -380.23796 0 Loop time of 1.05193 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.23675801 -380.237963181 -380.237963181 Force two-norm initial, final = 0.570754 6.52781e-12 Force max component initial, final = 0.49912 3.7672e-12 Final line search alpha, max atom move = 1 3.7672e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89088 | 0.89088 | 0.89088 | 0.0 | 84.69 Neigh | 0.035863 | 0.035863 | 0.035863 | 0.0 | 3.41 Comm | 0.030063 | 0.030063 | 0.030063 | 0.0 | 2.86 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.10 Other | | 0.09392 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 64 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 : 1173698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173698 -380.16214 -380.16214 161.13848 -192.96889 119.58656 556.79776 -380.16214 0 1173700 -380.16223 -380.16223 -2.1423159 27.188843 34.800954 -68.416745 -380.16223 0 1173800 -380.16338 -380.16338 -3.0171834 -0.8490672 -1.2660783 -6.9364046 -380.16338 0 1173900 -380.16339 -380.16339 -0.24344413 1.3737029 -3.4422512 1.3382159 -380.16339 0 1174000 -380.16339 -380.16339 -0.010455939 -0.054997109 -0.066275162 0.089904455 -380.16339 0 1174100 -380.16339 -380.16339 8.4865616e-05 -0.00098279134 -0.00034424499 0.0015816332 -380.16339 0 1174200 -380.16339 -380.16339 6.3737995e-08 -7.5997895e-07 5.3253339e-07 4.1865954e-07 -380.16339 0 1174300 -380.16339 -380.16339 -2.8475736e-08 -3.7531199e-08 -2.2615993e-08 -2.5280015e-08 -380.16339 0 1174361 -380.16339 -380.16339 -1.663618e-09 -1.6098121e-09 -2.5217688e-09 -8.5927325e-10 -380.16339 0 Loop time of 0.800642 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.162137397 -380.16338731 -380.16338731 Force two-norm initial, final = 0.537948 3.31666e-12 Force max component initial, final = 0.486342 2.20293e-12 Final line search alpha, max atom move = 1 2.20293e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67251 | 0.67251 | 0.67251 | 0.0 | 84.00 Neigh | 0.033776 | 0.033776 | 0.033776 | 0.0 | 4.22 Comm | 0.023126 | 0.023126 | 0.023126 | 0.0 | 2.89 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.0703 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1174361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174361 -380.09964 -380.09964 64.723647 -298.76421 95.734558 397.20059 -380.09964 0 1174400 -380.10031 -380.10031 35.477536 45.913283 53.821586 6.6977393 -380.10031 0 1174500 -380.10034 -380.10034 -6.2619939 -7.2931991 -7.6192396 -3.8735429 -380.10034 0 1174600 -380.10035 -380.10035 1.3414183 1.6603804 0.81514299 1.5487316 -380.10035 0 1174700 -380.10035 -380.10035 -0.17969947 -0.180615 0.20535426 -0.56383769 -380.10035 0 1174800 -380.10035 -380.10035 0.0080699693 0.073422197 -0.017208998 -0.03200329 -380.10035 0 1174885 -380.10035 -380.10035 -4.5449158e-06 -1.6723197e-06 -3.1028918e-05 1.906649e-05 -380.10035 0 Loop time of 0.691097 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099638754 -380.100346769 -380.100346769 Force two-norm initial, final = 0.450711 1.22005e-07 Force max component initial, final = 0.346982 2.71063e-08 Final line search alpha, max atom move = 1 2.71063e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55198 | 0.55198 | 0.55198 | 0.0 | 79.87 Neigh | 0.059201 | 0.059201 | 0.059201 | 0.0 | 8.57 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 3.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.05811 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 103 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 : 1174885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174885 -380.05166 -380.05166 -23.559026 -339.81322 55.252541 213.8836 -380.05166 0 1174900 -380.05188 -380.05188 52.416667 62.363444 38.127919 56.758638 -380.05188 0 1175000 -380.05191 -380.05191 -0.47194455 -2.1959215 1.3279732 -0.54788534 -380.05191 0 1175100 -380.05191 -380.05191 1.404283 -0.21018637 2.3564945 2.0665409 -380.05191 0 1175200 -380.05191 -380.05191 0.12781505 1.2528767 0.089155482 -0.95858703 -380.05191 0 1175300 -380.05191 -380.05191 -0.013883177 0.10866421 -0.068190629 -0.082123116 -380.05191 0 1175400 -380.05191 -380.05191 -0.0024765086 -0.0027446352 -0.0032019807 -0.00148291 -380.05191 0 1175500 -380.05191 -380.05191 2.1867122e-05 -8.0573904e-05 9.018215e-06 0.00013715705 -380.05191 0 1175600 -380.05191 -380.05191 -1.2582946e-07 -3.2415035e-06 2.9828128e-06 -1.187977e-07 -380.05191 0 1175681 -380.05191 -380.05191 -8.6210241e-09 -1.0302782e-08 -1.4999851e-08 -5.6043892e-10 -380.05191 0 Loop time of 0.985688 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.051660937 -380.051911195 -380.051911195 Force two-norm initial, final = 0.357633 1.91743e-11 Force max component initial, final = 0.296866 1.31032e-11 Final line search alpha, max atom move = 1 1.31032e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84913 | 0.84913 | 0.84913 | 0.0 | 86.15 Neigh | 0.017585 | 0.017585 | 0.017585 | 0.0 | 1.78 Comm | 0.027764 | 0.027764 | 0.027764 | 0.0 | 2.82 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.09007 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175681 -380.02247 -380.02247 -41.511843 -211.08869 11.038008 75.515154 -380.02247 0 1175700 -380.02252 -380.02252 -0.19824763 -1.2721938 -0.97759148 1.6550424 -380.02252 0 1175800 -380.02252 -380.02252 -0.254378 -0.31982993 -0.15529563 -0.28800844 -380.02252 0 1175900 -380.02252 -380.02252 -0.0221266 -0.0084032442 -0.1047391 0.046762546 -380.02252 0 1176000 -380.02252 -380.02252 -0.12166632 -0.13084214 -0.072490012 -0.16166682 -380.02252 0 1176100 -380.02252 -380.02252 7.6480467e-05 7.1936433e-05 7.3713088e-05 8.3791881e-05 -380.02252 0 1176200 -380.02252 -380.02252 2.7440495e-09 1.5848765e-09 6.0539985e-09 5.9327345e-10 -380.02252 0 1176300 -380.02252 -380.02252 1.5894286e-08 -7.2674623e-09 4.0856533e-08 1.4093786e-08 -380.02252 0 1176358 -380.02252 -380.02252 -7.9400047e-09 -1.2211911e-08 5.4280932e-09 -1.7036196e-08 -380.02252 0 Loop time of 0.82633 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.022473778 -380.022520987 -380.022520987 Force two-norm initial, final = 0.197164 2.02064e-11 Force max component initial, final = 0.184408 1.48817e-11 Final line search alpha, max atom move = 1 1.48817e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71774 | 0.71774 | 0.71774 | 0.0 | 86.86 Neigh | 0.0079989 | 0.0079989 | 0.0079989 | 0.0 | 0.97 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 2.77 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.10 Other | | 0.07671 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176358 -380.01577 -380.01577 -29.176308 -15.534684 -30.805205 -41.189034 -380.01577 0 1176400 -380.01578 -380.01578 -4.125384 -4.4429945 -5.8754466 -2.0577108 -380.01578 0 1176500 -380.01578 -380.01578 0.29954661 1.3800579 0.77442649 -1.2558446 -380.01578 0 1176600 -380.01578 -380.01578 1.6753605 1.8000755 1.521803 1.7042031 -380.01578 0 1176700 -380.01578 -380.01578 0.18390707 -0.11503332 -0.30394458 0.97069912 -380.01578 0 1176800 -380.01578 -380.01578 -0.0031760051 -0.00095939909 -0.0032934429 -0.0052751732 -380.01578 0 1176833 -380.01578 -380.01578 0.00046953379 0.00032511306 -0.00010086545 0.0011843538 -380.01578 0 Loop time of 0.572096 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.015765039 -380.015781295 -380.015781295 Force two-norm initial, final = 0.048685 1.293e-06 Force max component initial, final = 0.0359821 1.03462e-06 Final line search alpha, max atom move = 1 1.03462e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49945 | 0.49945 | 0.49945 | 0.0 | 87.30 Neigh | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 0.68 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.73 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.10 Other | | 0.05243 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1176833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176833 -380.03226 -380.03226 -22.690913 160.81885 -71.175226 -157.71636 -380.03226 0 1176900 -380.03241 -380.03241 -9.1754576 -16.831979 -5.9050315 -4.7893621 -380.03241 0 1177000 -380.03242 -380.03242 -3.3115492 -3.4339037 -2.8089314 -3.6918126 -380.03242 0 1177100 -380.03242 -380.03242 1.9349652 3.2726777 1.2049589 1.327259 -380.03242 0 1177200 -380.03242 -380.03242 -0.18401371 -0.10693165 -0.72024362 0.27513415 -380.03242 0 1177300 -380.03242 -380.03242 0.019698545 0.0011222793 0.010929398 0.047043958 -380.03242 0 1177400 -380.03242 -380.03242 0.00091448648 -0.0016593382 0.0026447799 0.0017580177 -380.03242 0 1177500 -380.03242 -380.03242 0.00077138905 0.00020124149 0.00061567742 0.0014972482 -380.03242 0 1177600 -380.03242 -380.03242 1.7801746e-07 3.5042073e-07 -2.8514838e-08 2.1214649e-07 -380.03242 0 1177628 -380.03242 -380.03242 -9.3422638e-09 -7.2470915e-08 4.9231639e-08 -4.7875153e-09 -380.03242 0 Loop time of 0.970041 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 = -380.032260731 -380.032417571 -380.032417571 Force two-norm initial, final = 0.210055 1.09819e-10 Force max component initial, final = 0.140485 6.32998e-11 Final line search alpha, max atom move = 1 6.32998e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82837 | 0.82837 | 0.82837 | 0.0 | 85.39 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 2.64 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 2.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.10 Other | | 0.08752 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1177628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177628 -380.07024 -380.07024 -58.415943 220.76534 -105.32577 -290.6874 -380.07024 0 1177700 -380.07074 -380.07074 2.7930692 -5.4461264 -2.9718009 16.797135 -380.07074 0 1177800 -380.07076 -380.07076 -0.76284547 0.77371282 -2.6297524 -0.43249681 -380.07076 0 1177900 -380.07076 -380.07076 -0.050479818 0.05201374 -0.47832766 0.27487446 -380.07076 0 1178000 -380.07076 -380.07076 -0.012753747 0.030519765 -0.077008126 0.0082271211 -380.07076 0 1178100 -380.07076 -380.07076 -4.6634741e-05 -7.8414868e-05 1.3122847e-05 -7.46122e-05 -380.07076 0 1178200 -380.07076 -380.07076 -5.5489961e-07 -4.4147649e-07 -5.9448409e-07 -6.2873824e-07 -380.07076 0 1178281 -380.07076 -380.07076 3.2584357e-08 -1.806968e-08 5.7537124e-08 5.8285628e-08 -380.07076 0 Loop time of 0.820048 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.070244718 -380.070763227 -380.070763227 Force two-norm initial, final = 0.339261 7.90781e-11 Force max component initial, final = 0.253924 5.09189e-11 Final line search alpha, max atom move = 1 5.09189e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.675 | 0.675 | 0.675 | 0.0 | 82.31 Neigh | 0.047827 | 0.047827 | 0.047827 | 0.0 | 5.83 Comm | 0.024293 | 0.024293 | 0.024293 | 0.0 | 2.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.07204 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178281 -380.12796 -380.12796 -138.91898 141.83578 -128.46558 -430.12713 -380.12796 0 1178300 -380.12888 -380.12888 -8.5770105 -0.37264881 -28.005865 2.6474824 -380.12888 0 1178400 -380.12905 -380.12905 -5.5329631 -3.9919141 -7.9146673 -4.6923077 -380.12905 0 1178500 -380.12905 -380.12905 -0.91872326 -0.88184957 -2.2641537 0.38983352 -380.12905 0 1178600 -380.12905 -380.12905 0.42878681 1.1075342 0.99300701 -0.81418074 -380.12905 0 1178700 -380.12905 -380.12905 -6.94773e-05 -0.039353663 -0.020482763 0.059627994 -380.12905 0 1178800 -380.12905 -380.12905 0.0073718763 0.0067163245 0.010070673 0.0053286319 -380.12905 0 1178900 -380.12905 -380.12905 -0.00092675617 -0.00032681547 0.00029715655 -0.0027506096 -380.12905 0 1179000 -380.12905 -380.12905 1.4464576e-05 1.6251372e-05 2.6061035e-05 1.0813209e-06 -380.12905 0 1179071 -380.12905 -380.12905 4.4787724e-08 3.0083324e-07 -7.7803506e-08 -8.8666558e-08 -380.12905 0 Loop time of 0.96879 on 1 procs for 790 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 = -380.127962112 -380.129054605 -380.129054605 Force two-norm initial, final = 0.423764 2.9057e-10 Force max component initial, final = 0.375697 2.62696e-10 Final line search alpha, max atom move = 1 2.62696e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81632 | 0.81632 | 0.81632 | 0.0 | 84.26 Neigh | 0.036289 | 0.036289 | 0.036289 | 0.0 | 3.75 Comm | 0.028017 | 0.028017 | 0.028017 | 0.0 | 2.89 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.10 Other | | 0.08701 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1179071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179071 -380.20157 -380.20157 -126.88305 214.52052 -135.69899 -459.47069 -380.20157 0 1179100 -380.20257 -380.20257 -1.971275 7.5354631 -44.367602 30.918314 -380.20257 0 1179200 -380.20275 -380.20275 -1.8963325 -7.8902066 0.023505765 2.1777035 -380.20275 0 1179300 -380.20275 -380.20275 -1.3853986 0.70043 -1.5094327 -3.3471929 -380.20275 0 1179400 -380.20275 -380.20275 0.62198996 0.71049273 0.41800351 0.73747364 -380.20275 0 1179500 -380.20275 -380.20275 -0.0039037418 -0.0087166896 -0.0047824849 0.0017879492 -380.20275 0 1179600 -380.20275 -380.20275 0.00022411392 0.00016981734 0.0011952163 -0.00069269188 -380.20275 0 1179700 -380.20275 -380.20275 -1.5083025e-06 -1.4192129e-06 -7.0370919e-06 3.9313974e-06 -380.20275 0 1179800 -380.20275 -380.20275 -1.3391963e-08 2.1032852e-07 1.2967551e-07 -3.8017992e-07 -380.20275 0 1179900 -380.20275 -380.20275 -1.8551875e-09 -3.0252243e-09 1.2000941e-09 -3.7404323e-09 -380.20275 0 1179919 -380.20275 -380.20275 1.7541826e-09 2.2169291e-10 3.4465011e-09 1.5943539e-09 -380.20275 0 Loop time of 1.01477 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.201573608 -380.20275467 -380.20275467 Force two-norm initial, final = 0.470719 3.45416e-12 Force max component initial, final = 0.40126 3.00952e-12 Final line search alpha, max atom move = 1 3.00952e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86097 | 0.86097 | 0.86097 | 0.0 | 84.84 Neigh | 0.031474 | 0.031474 | 0.031474 | 0.0 | 3.10 Comm | 0.029188 | 0.029188 | 0.029188 | 0.0 | 2.88 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.09 Other | | 0.09198 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179919 -380.28098 -380.28098 -41.954574 372.67 -145.35193 -353.18179 -380.28098 0 1180000 -380.28165 -380.28165 9.5803323 5.3529266 16.38429 7.0037806 -380.28165 0 1180100 -380.28166 -380.28166 0.41992264 0.52742782 2.0405524 -1.3082123 -380.28166 0 1180200 -380.28166 -380.28166 -0.57814773 -0.40803554 -1.2711678 -0.055239833 -380.28166 0 1180300 -380.28166 -380.28166 -0.0099267852 -0.26712873 -0.13310911 0.37045749 -380.28166 0 1180400 -380.28166 -380.28166 -0.17092411 -0.098366819 -0.25894641 -0.1554591 -380.28166 0 1180500 -380.28166 -380.28166 -0.016445609 0.0086476925 -0.044636708 -0.013347811 -380.28166 0 1180600 -380.28166 -380.28166 -0.015985532 -0.026289133 0.0010940705 -0.022761535 -380.28166 0 1180700 -380.28166 -380.28166 -4.2152746e-06 -3.6845946e-06 -4.7232016e-06 -4.2380275e-06 -380.28166 0 1180800 -380.28166 -380.28166 2.0760303e-08 1.6584822e-08 4.9281407e-08 -3.58532e-09 -380.28166 0 1180836 -380.28166 -380.28166 5.8524619e-10 1.0836183e-09 3.2548757e-10 3.4663268e-10 -380.28166 0 Loop time of 1.10481 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.2809785 -380.28165922 -380.28165922 Force two-norm initial, final = 0.472796 1.61868e-12 Force max component initial, final = 0.325406 9.4587e-13 Final line search alpha, max atom move = 1 9.4587e-13 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94769 | 0.94769 | 0.94769 | 0.0 | 85.78 Neigh | 0.023906 | 0.023906 | 0.023906 | 0.0 | 2.16 Comm | 0.031085 | 0.031085 | 0.031085 | 0.0 | 2.81 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.10 Other | | 0.1008 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180836 -380.3546 -380.3546 35.704311 454.96249 -174.29736 -173.5522 -380.3546 0 1180900 -380.35481 -380.35481 2.1074696 -0.36750446 4.7177007 1.9722126 -380.35481 0 1181000 -380.35481 -380.35481 2.8910446 4.9118081 1.1849232 2.5764025 -380.35481 0 1181100 -380.35481 -380.35481 0.62560533 0.57681022 0.83275283 0.46725294 -380.35481 0 1181200 -380.35481 -380.35481 0.0037109365 -0.0082968998 -0.0059149037 0.025344613 -380.35481 0 1181300 -380.35481 -380.35481 -4.0698338e-05 -0.0025221299 0.0037931858 -0.0013931509 -380.35481 0 1181400 -380.35481 -380.35481 1.2009562e-06 -1.0004601e-07 2.3005855e-06 1.4023291e-06 -380.35481 0 1181448 -380.35481 -380.35481 -2.1681474e-08 -5.8190877e-08 -1.3684226e-08 6.8306801e-09 -380.35481 0 Loop time of 0.725231 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.354600957 -380.354812687 -380.354812687 Force two-norm initial, final = 0.453049 8.89897e-11 Force max component initial, final = 0.397236 5.07921e-11 Final line search alpha, max atom move = 1 5.07921e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61833 | 0.61833 | 0.61833 | 0.0 | 85.26 Neigh | 0.018691 | 0.018691 | 0.018691 | 0.0 | 2.58 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 2.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06656 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181448 -380.41347 -380.41347 107.99753 529.46553 -198.52439 -6.9485478 -380.41347 0 1181500 -380.41358 -380.41358 -1.4480572 -0.53854386 -1.1740745 -2.6315534 -380.41358 0 1181600 -380.41358 -380.41358 0.010691707 0.041744878 -0.0059893488 -0.003680408 -380.41358 0 1181700 -380.41358 -380.41358 -0.0035305041 -0.0012650379 -0.0052479766 -0.0040784976 -380.41358 0 1181800 -380.41358 -380.41358 1.4386822e-07 4.3860452e-07 -2.1953993e-06 2.1883995e-06 -380.41358 0 1181900 -380.41358 -380.41358 1.9066551e-09 3.4898439e-09 3.7116722e-09 -1.4815508e-09 -380.41358 0 1181968 -380.41358 -380.41358 -7.4722919e-09 -3.9317045e-09 -8.1063121e-09 -1.0378859e-08 -380.41358 0 Loop time of 0.620934 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413470341 -380.413582234 -380.413582234 Force two-norm initial, final = 0.493931 1.25462e-11 Force max component initial, final = 0.462292 9.06316e-12 Final line search alpha, max atom move = 1 9.06316e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53886 | 0.53886 | 0.53886 | 0.0 | 86.78 Neigh | 0.0063701 | 0.0063701 | 0.0063701 | 0.0 | 1.03 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 2.77 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.05781 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181968 -380.45225 -380.45225 135.89336 539.94571 -234.47992 102.21429 -380.45225 0 1182000 -380.45241 -380.45241 1.5921198 13.632193 -0.45937599 -8.3964572 -380.45241 0 1182100 -380.45242 -380.45242 -2.1885977 -2.9548148 -2.774477 -0.8365012 -380.45242 0 1182200 -380.45242 -380.45242 -1.0992919 -1.1892847 -0.381313 -1.7272781 -380.45242 0 1182300 -380.45242 -380.45242 0.11111725 0.018997692 -0.35847521 0.67282927 -380.45242 0 1182400 -380.45242 -380.45242 -0.00011950259 0.00046051057 0.00056411371 -0.0013831321 -380.45242 0 1182500 -380.45242 -380.45242 -4.1888688e-06 -4.3165698e-06 5.6933587e-05 -6.5183624e-05 -380.45242 0 1182600 -380.45242 -380.45242 -2.0177845e-07 3.5566612e-06 6.0744496e-07 -4.7694415e-06 -380.45242 0 1182700 -380.45242 -380.45242 -3.4253625e-09 -2.2015372e-08 7.7510678e-09 3.9882167e-09 -380.45242 0 1182723 -380.45242 -380.45242 2.5310845e-08 2.7581002e-08 1.1295687e-08 3.7055848e-08 -380.45242 0 Loop time of 0.87383 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452249045 -380.452417432 -380.452417432 Force two-norm initial, final = 0.522473 4.3723e-11 Force max component initial, final = 0.471477 3.23597e-11 Final line search alpha, max atom move = 1 3.23597e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75955 | 0.75955 | 0.75955 | 0.0 | 86.92 Neigh | 0.0065632 | 0.0065632 | 0.0065632 | 0.0 | 0.75 Comm | 0.024488 | 0.024488 | 0.024488 | 0.0 | 2.80 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.10 Other | | 0.08219 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1182723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182723 -380.46813 -380.46813 101.77229 446.77675 -292.40517 150.94529 -380.46813 0 1182800 -380.46832 -380.46832 4.9202936 -1.414331 14.666623 1.5085887 -380.46832 0 1182900 -380.46832 -380.46832 0.20336603 -0.018088851 0.36864909 0.25953784 -380.46832 0 1183000 -380.46832 -380.46832 -0.011921166 0.013675732 -0.034644557 -0.014794674 -380.46832 0 1183100 -380.46832 -380.46832 0.00047264581 0.0032573918 0.0051194426 -0.0069588969 -380.46832 0 1183200 -380.46832 -380.46832 8.3125443e-05 0.00023336086 5.7317056e-05 -4.1301586e-05 -380.46832 0 1183300 -380.46832 -380.46832 1.2969282e-06 1.0251747e-06 5.7250725e-07 2.2931026e-06 -380.46832 0 1183400 -380.46832 -380.46832 1.6775133e-07 -1.5505639e-07 4.6429571e-07 1.9401465e-07 -380.46832 0 1183487 -380.46832 -380.46832 -3.2679907e-09 -1.7420969e-09 -2.031112e-09 -6.0307633e-09 -380.46832 0 Loop time of 0.89697 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.468127508 -380.468318949 -380.468318949 Force two-norm initial, final = 0.485589 7.26388e-12 Force max component initial, final = 0.390162 5.26665e-12 Final line search alpha, max atom move = 1 5.26665e-12 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7712 | 0.7712 | 0.7712 | 0.0 | 85.98 Neigh | 0.014631 | 0.014631 | 0.014631 | 0.0 | 1.63 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 2.87 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.08438 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183487 -380.46022 -380.46022 63.882836 322.33795 -310.20091 179.51147 -380.46022 0 1183500 -380.46039 -380.46039 13.165577 7.8173917 13.285281 18.394058 -380.46039 0 1183600 -380.46042 -380.46042 -2.3610574 -3.0481654 -1.4048211 -2.6301859 -380.46042 0 1183700 -380.46042 -380.46042 0.29533451 0.23653522 0.44060385 0.20886447 -380.46042 0 1183800 -380.46042 -380.46042 -0.032692473 -0.056860315 -0.021673863 -0.01954324 -380.46042 0 1183900 -380.46042 -380.46042 -0.00022001352 -0.00021226361 -0.000211076 -0.00023670096 -380.46042 0 1184000 -380.46042 -380.46042 1.4436896e-07 7.0613914e-07 5.3024036e-08 -3.2605631e-07 -380.46042 0 1184090 -380.46042 -380.46042 -3.2009262e-09 -3.2368011e-09 1.3199563e-10 -6.4979732e-09 -380.46042 0 Loop time of 0.697854 on 1 procs for 603 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 = -380.460218542 -380.460421609 -380.460421609 Force two-norm initial, final = 0.422326 7.84518e-12 Force max component initial, final = 0.281515 5.67481e-12 Final line search alpha, max atom move = 1 5.67481e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59664 | 0.59664 | 0.59664 | 0.0 | 85.50 Neigh | 0.014838 | 0.014838 | 0.014838 | 0.0 | 2.13 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 2.91 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.10 Other | | 0.06523 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184090 -380.42969 -380.42969 42.761477 189.91015 -276.75198 215.12626 -380.42969 0 1184100 -380.42988 -380.42988 45.704666 44.234505 45.309039 47.570455 -380.42988 0 1184200 -380.42993 -380.42993 1.1623521 0.87195248 -0.59660408 3.2117079 -380.42993 0 1184300 -380.42993 -380.42993 -0.083298913 0.012766372 -0.17782768 -0.084835433 -380.42993 0 1184400 -380.42993 -380.42993 -0.00038525494 -0.001489063 0.00015257067 0.00018072749 -380.42993 0 1184500 -380.42993 -380.42993 1.838446e-05 3.8575927e-05 -2.1062144e-06 1.8683667e-05 -380.42993 0 1184600 -380.42993 -380.42993 1.4296746e-09 -3.6616162e-09 5.9116672e-09 2.038973e-09 -380.42993 0 1184682 -380.42993 -380.42993 5.4060733e-11 -1.1644344e-09 2.7318921e-10 1.0534274e-09 -380.42993 0 Loop time of 0.702595 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.429692574 -380.429928907 -380.429928907 Force two-norm initial, final = 0.350434 1.62803e-12 Force max component initial, final = 0.241718 1.01696e-12 Final line search alpha, max atom move = 1 1.01696e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58985 | 0.58985 | 0.58985 | 0.0 | 83.95 Neigh | 0.026801 | 0.026801 | 0.026801 | 0.0 | 3.81 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 2.96 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.06436 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184682 -380.37854 -380.37854 33.897831 63.376234 -216.30195 254.61921 -380.37854 0 1184700 -380.37878 -380.37878 -28.358341 -8.8612968 -31.823035 -44.390691 -380.37878 0 1184800 -380.37882 -380.37882 -3.8743337 -0.3981132 -9.9173306 -1.3075574 -380.37882 0 1184900 -380.37882 -380.37882 -2.0975002 -0.85946077 -3.0479635 -2.3850765 -380.37882 0 1185000 -380.37882 -380.37882 1.1784886 2.0931951 1.0899757 0.35229491 -380.37882 0 1185100 -380.37882 -380.37882 -0.027695035 -0.029241788 -0.034399259 -0.019444057 -380.37882 0 1185200 -380.37882 -380.37882 -0.00090051019 -0.0025943893 0.0021963177 -0.0023034589 -380.37882 0 1185300 -380.37882 -380.37882 -2.8596496e-06 3.1186396e-05 -2.3872916e-05 -1.5892428e-05 -380.37882 0 1185340 -380.37882 -380.37882 -2.4311069e-05 -2.5585554e-05 -2.0104293e-05 -2.7243361e-05 -380.37882 0 Loop time of 0.805531 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.37854243 -380.378824081 -380.378824081 Force two-norm initial, final = 0.30061 3.7241e-08 Force max component initial, final = 0.2224 2.37934e-08 Final line search alpha, max atom move = 1 2.37934e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66992 | 0.66992 | 0.66992 | 0.0 | 83.16 Neigh | 0.036888 | 0.036888 | 0.036888 | 0.0 | 4.58 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 2.98 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.09 Other | | 0.0738 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185340 -380.30883 -380.30883 19.064451 -68.427049 -149.61405 275.23446 -380.30883 0 1185400 -380.30912 -380.30912 4.9715721 15.029903 0.53095609 -0.64614275 -380.30912 0 1185500 -380.30913 -380.30913 -0.067164936 -0.17026823 0.0096042832 -0.040830866 -380.30913 0 1185600 -380.30913 -380.30913 -0.30008911 -0.13897526 -0.2514273 -0.50986478 -380.30913 0 1185700 -380.30913 -380.30913 0.0072076202 -0.014160309 0.026878128 0.0089050415 -380.30913 0 1185800 -380.30913 -380.30913 0.00097733619 0.0025241231 0.0038973264 -0.003489441 -380.30913 0 1185900 -380.30913 -380.30913 1.9508398e-05 5.493132e-05 4.4084596e-05 -4.0490721e-05 -380.30913 0 1186000 -380.30913 -380.30913 4.6187322e-06 2.0417403e-06 7.0672681e-06 4.747188e-06 -380.30913 0 1186100 -380.30913 -380.30913 -1.0083545e-08 2.1158029e-08 -4.5003854e-08 -6.4048078e-09 -380.30913 0 1186200 -380.30913 -380.30913 1.0809099e-08 2.4876597e-08 -1.3372435e-09 8.8879437e-09 -380.30913 0 1186268 -380.30913 -380.30913 1.8636859e-09 5.7175101e-09 -5.2124186e-09 5.0859662e-09 -380.30913 0 Loop time of 1.09668 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308827697 -380.309132141 -380.309132141 Force two-norm initial, final = 0.284773 8.71805e-12 Force max component initial, final = 0.240419 4.99474e-12 Final line search alpha, max atom move = 1 4.99474e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93981 | 0.93981 | 0.93981 | 0.0 | 85.70 Neigh | 0.021557 | 0.021557 | 0.021557 | 0.0 | 1.97 Comm | 0.031402 | 0.031402 | 0.031402 | 0.0 | 2.86 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.10 Other | | 0.1026 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186268 -380.22211 -380.22211 6.7486352 -185.87131 -88.982962 295.10017 -380.22211 0 1186300 -380.22245 -380.22245 7.0259427 9.1086906 1.1488677 10.82027 -380.22245 0 1186400 -380.22248 -380.22248 3.0773756 2.3037301 3.2994647 3.6289319 -380.22248 0 1186500 -380.22248 -380.22248 0.33278429 2.1072416 1.8242633 -2.933152 -380.22248 0 1186600 -380.22248 -380.22248 -0.28636634 0.075249975 -0.12712584 -0.80722314 -380.22248 0 1186700 -380.22248 -380.22248 0.0035209609 0.010662955 0.0086596919 -0.0087597638 -380.22248 0 1186800 -380.22248 -380.22248 8.2102467e-05 -9.3659291e-05 0.00036975148 -2.9784786e-05 -380.22248 0 1186900 -380.22248 -380.22248 1.2951472e-07 1.5600508e-06 -1.262229e-06 9.0722337e-08 -380.22248 0 1186952 -380.22248 -380.22248 8.1174824e-08 3.1245772e-08 1.2795247e-07 8.4326232e-08 -380.22248 0 Loop time of 0.774251 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.222109821 -380.222478895 -380.222478895 Force two-norm initial, final = 0.320171 1.40679e-10 Force max component initial, final = 0.257782 1.11776e-10 Final line search alpha, max atom move = 1 1.11776e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65754 | 0.65754 | 0.65754 | 0.0 | 84.93 Neigh | 0.02279 | 0.02279 | 0.02279 | 0.0 | 2.94 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 2.89 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.07064 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1186952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186952 -380.11977 -380.11977 4.25442 -287.56724 -43.461819 343.79232 -380.11977 0 1187000 -380.12034 -380.12034 8.1620888 16.95162 21.5227 -13.988054 -380.12034 0 1187100 -380.12037 -380.12037 0.0083946379 -0.083737278 0.037856748 0.071064444 -380.12037 0 1187200 -380.12037 -380.12037 0.14023672 0.083529815 0.15124602 0.18593432 -380.12037 0 1187300 -380.12037 -380.12037 -4.7676395e-05 -0.0010549798 -0.00020226793 0.0011142185 -380.12037 0 1187400 -380.12037 -380.12037 -3.450515e-08 -1.4390737e-07 9.710273e-08 -5.6710806e-08 -380.12037 0 1187493 -380.12037 -380.12037 -1.0359524e-08 -1.7836258e-08 -1.046725e-09 -1.2195589e-08 -380.12037 0 Loop time of 0.66521 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.119766336 -380.12036611 -380.12036611 Force two-norm initial, final = 0.401682 2.28764e-11 Force max component initial, final = 0.300323 1.55847e-11 Final line search alpha, max atom move = 1 1.55847e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55413 | 0.55413 | 0.55413 | 0.0 | 83.30 Neigh | 0.029693 | 0.029693 | 0.029693 | 0.0 | 4.46 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 2.97 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.09 Other | | 0.06087 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1187493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187493 -380.00392 -380.00392 -5.7007262 -408.28119 -22.777995 413.957 -380.00392 0 1187500 -380.00471 -380.00471 -3.8241646 -42.993554 2.537649 28.983411 -380.00471 0 1187600 -380.00498 -380.00498 2.7401435 -7.0137415 0.27650897 14.957663 -380.00498 0 1187700 -380.00498 -380.00498 -0.034133117 0.0080801719 0.3272531 -0.43773262 -380.00498 0 1187800 -380.00498 -380.00498 0.024938859 0.012036682 0.00045064858 0.062329246 -380.00498 0 1187900 -380.00498 -380.00498 0.007287301 0.0094116533 0.0038803493 0.0085699004 -380.00498 0 1188000 -380.00498 -380.00498 1.0413937e-07 6.257369e-06 -1.357063e-06 -4.5878879e-06 -380.00498 0 1188029 -380.00498 -380.00498 -5.3157043e-08 -2.94359e-08 -4.116754e-08 -8.8867689e-08 -380.00498 0 Loop time of 0.647532 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.003915679 -380.004982693 -380.004982693 Force two-norm initial, final = 0.520247 1.08315e-10 Force max component initial, final = 0.361625 7.7617e-11 Final line search alpha, max atom move = 1 7.7617e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5404 | 0.5404 | 0.5404 | 0.0 | 83.46 Neigh | 0.02912 | 0.02912 | 0.02912 | 0.0 | 4.50 Comm | 0.019041 | 0.019041 | 0.019041 | 0.0 | 2.94 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.05819 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188029 -380.06356 -380.06356 24.379222 5.6318062 265.79101 -198.28516 -380.06356 0 1188100 -380.0638 -380.0638 -7.0944027 -7.7063913 -5.036059 -8.5407577 -380.0638 0 1188200 -380.0638 -380.0638 0.0037136466 0.038489492 0.054348205 -0.081696756 -380.0638 0 1188300 -380.0638 -380.0638 0.024511493 0.03974157 0.026800645 0.0069922631 -380.0638 0 1188400 -380.0638 -380.0638 0.00014274277 0.0001144111 0.00016654714 0.00014727008 -380.0638 0 1188500 -380.0638 -380.0638 1.0115317e-08 7.075618e-08 -3.9377862e-08 -1.0323662e-09 -380.0638 0 1188511 -380.0638 -380.0638 -6.4483259e-08 -4.8305617e-08 -3.3799656e-08 -1.113445e-07 -380.0638 0 Loop time of 0.560541 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.063556272 -380.063804187 -380.063804187 Force two-norm initial, final = 0.294561 1.10595e-10 Force max component initial, final = 0.232196 9.72831e-11 Final line search alpha, max atom move = 1 9.72831e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47973 | 0.47973 | 0.47973 | 0.0 | 85.58 Neigh | 0.012469 | 0.012469 | 0.012469 | 0.0 | 2.22 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.87 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.0516 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188511 -379.9473 -379.9473 10.487065 -449.37057 41.506183 439.32558 -379.9473 0 1188600 -379.94857 -379.94857 1.2530547 -0.56340401 -0.18635712 4.5089252 -379.94857 0 1188700 -379.94857 -379.94857 1.2979155 1.1810491 1.938054 0.77464332 -379.94857 0 1188800 -379.94857 -379.94857 -0.31258225 -0.90467929 -0.29028343 0.25721598 -379.94857 0 1188900 -379.94857 -379.94857 -0.0034748307 -0.065910922 -0.048015118 0.10350155 -379.94857 0 1189000 -379.94857 -379.94857 1.2577774e-07 -1.683597e-06 3.6693519e-06 -1.6084216e-06 -379.94857 0 1189100 -379.94857 -379.94857 2.050518e-08 3.8068649e-08 -1.7093563e-08 4.0540453e-08 -379.94857 0 1189153 -379.94857 -379.94857 1.5097912e-09 -1.0334421e-08 3.3366841e-08 -1.8503047e-08 -379.94857 0 Loop time of 0.766402 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.947295942 -379.948574689 -379.948574689 Force two-norm initial, final = 0.563651 3.59613e-11 Force max component initial, final = 0.392574 2.91472e-11 Final line search alpha, max atom move = 1 2.91472e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65399 | 0.65399 | 0.65399 | 0.0 | 85.33 Neigh | 0.018678 | 0.018678 | 0.018678 | 0.0 | 2.44 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 2.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.07057 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189153 -379.82669 -379.82669 61.127799 -383.96456 72.252589 495.09537 -379.82669 0 1189200 -379.82845 -379.82845 -0.61273864 7.7185802 1.0451388 -10.601935 -379.82845 0 1189300 -379.82849 -379.82849 0.86051972 -1.4698511 2.8837468 1.1676635 -379.82849 0 1189400 -379.82849 -379.82849 -0.11073515 -0.16984563 -0.17916622 0.016806396 -379.82849 0 1189500 -379.82849 -379.82849 -0.037863564 0.020033786 -0.015865753 -0.11775873 -379.82849 0 1189600 -379.82849 -379.82849 6.1974189e-05 0.00013611132 -0.00024272644 0.00029253769 -379.82849 0 1189681 -379.82849 -379.82849 -1.6306683e-07 -6.5985447e-07 3.3958921e-07 -1.6893524e-07 -379.82849 0 Loop time of 0.628972 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.826690087 -379.828488277 -379.828488277 Force two-norm initial, final = 0.569933 1.0254e-09 Force max component initial, final = 0.432537 5.7669e-10 Final line search alpha, max atom move = 1 5.7669e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51733 | 0.51733 | 0.51733 | 0.0 | 82.25 Neigh | 0.036982 | 0.036982 | 0.036982 | 0.0 | 5.88 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 3.00 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.10 Other | | 0.05504 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1189681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189681 -379.71124 -379.71124 129.81925 -237.70312 101.24977 525.91109 -379.71124 0 1189700 -379.71317 -379.71317 -96.251014 -52.910777 -85.851795 -149.99047 -379.71317 0 1189800 -379.71338 -379.71338 -0.41035683 0.3774042 -1.4751755 -0.13329919 -379.71338 0 1189900 -379.71338 -379.71338 0.0051414966 -0.22789739 0.1513176 0.092004286 -379.71338 0 1190000 -379.71338 -379.71338 -0.0095739034 -0.0086952244 -0.0007877508 -0.019238735 -379.71338 0 1190100 -379.71338 -379.71338 -1.6918628e-06 -2.5585498e-06 -1.8071693e-06 -7.0986947e-07 -379.71338 0 1190200 -379.71338 -379.71338 -9.0560699e-09 -9.1179907e-09 -7.8042603e-09 -1.0245959e-08 -379.71338 0 1190246 -379.71338 -379.71338 8.8639345e-09 2.6507928e-09 1.3885277e-08 1.0055734e-08 -379.71338 0 Loop time of 0.697172 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.711239493 -379.713383086 -379.713383086 Force two-norm initial, final = 0.535194 1.61568e-11 Force max component initial, final = 0.459504 1.2133e-11 Final line search alpha, max atom move = 1 1.2133e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58362 | 0.58362 | 0.58362 | 0.0 | 83.71 Neigh | 0.028955 | 0.028955 | 0.028955 | 0.0 | 4.15 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 2.92 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.06345 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1190246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190246 -379.61077 -379.61077 163.72263 -128.86664 103.24706 516.78748 -379.61077 0 1190300 -379.61281 -379.61281 -30.319573 -17.224849 -54.295171 -19.4387 -379.61281 0 1190400 -379.61284 -379.61284 -0.60342543 -1.6360338 2.1465141 -2.3207565 -379.61284 0 1190500 -379.61284 -379.61284 -0.1950216 -1.507833 1.1697451 -0.24697696 -379.61284 0 1190600 -379.61284 -379.61284 0.19387061 0.15103277 0.21970906 0.21086999 -379.61284 0 1190700 -379.61284 -379.61284 -0.0094152857 -0.0060041523 -0.009648964 -0.012592741 -379.61284 0 1190800 -379.61284 -379.61284 -0.00057878588 -0.00069965978 -0.00036073471 -0.00067596315 -379.61284 0 1190900 -379.61284 -379.61284 -1.9662841e-07 -1.4072444e-06 5.2487828e-07 2.9248088e-07 -379.61284 0 1191000 -379.61284 -379.61284 3.2893545e-08 2.1350835e-08 4.0417075e-08 3.6912726e-08 -379.61284 0 1191028 -379.61284 -379.61284 1.2623846e-08 1.8715945e-08 1.4762379e-08 4.3932157e-09 -379.61284 0 Loop time of 0.930038 on 1 procs for 782 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.610770646 -379.612837771 -379.612837771 Force two-norm initial, final = 0.496191 3.18401e-11 Force max component initial, final = 0.451614 1.6361e-11 Final line search alpha, max atom move = 1 1.6361e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 84.94 Neigh | 0.027102 | 0.027102 | 0.027102 | 0.0 | 2.91 Comm | 0.02659 | 0.02659 | 0.02659 | 0.0 | 2.86 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.10 Other | | 0.08519 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191028 -379.5313 -379.5313 112.7099 -189.73367 83.968493 443.89488 -379.5313 0 1191100 -379.5327 -379.5327 7.9062456 9.3155757 10.154294 4.2488676 -379.5327 0 1191200 -379.53271 -379.53271 -0.50399427 0.24047494 0.36290368 -2.1153614 -379.53271 0 1191300 -379.53271 -379.53271 0.16367248 1.0090309 -0.75391706 0.23590364 -379.53271 0 1191400 -379.53271 -379.53271 -0.30260883 -0.14346787 -0.1575387 -0.60681991 -379.53271 0 1191500 -379.53271 -379.53271 -0.0006144999 -0.00043297705 -0.002387479 0.00097695637 -379.53271 0 1191600 -379.53271 -379.53271 1.852831e-06 -3.1588682e-06 1.6979016e-05 -8.2616543e-06 -379.53271 0 1191700 -379.53271 -379.53271 -5.5982427e-07 -8.6650896e-07 -7.2184843e-07 -9.1115423e-08 -379.53271 0 1191800 -379.53271 -379.53271 2.0813763e-09 7.1187311e-09 -2.1684614e-09 1.2938593e-09 -379.53271 0 1191845 -379.53271 -379.53271 -3.4646687e-09 -4.3944499e-09 -5.009599e-09 -9.8995701e-10 -379.53271 0 Loop time of 0.982223 on 1 procs for 817 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.531303475 -379.53270859 -379.53270859 Force two-norm initial, final = 0.442885 7.10078e-12 Force max component initial, final = 0.388005 4.37943e-12 Final line search alpha, max atom move = 1 4.37943e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83226 | 0.83226 | 0.83226 | 0.0 | 84.73 Neigh | 0.032197 | 0.032197 | 0.032197 | 0.0 | 3.28 Comm | 0.02811 | 0.02811 | 0.02811 | 0.0 | 2.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.10 Other | | 0.08849 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191845 -379.47302 -379.47302 26.234743 -327.12565 66.876427 338.95345 -379.47302 0 1191900 -379.47366 -379.47366 -17.269929 -2.6699326 -50.11297 0.97311541 -379.47366 0 1192000 -379.47371 -379.47371 3.6649784 6.1968643 2.5436889 2.254382 -379.47371 0 1192100 -379.47371 -379.47371 1.0435558 1.4802471 0.66373068 0.98668969 -379.47371 0 1192200 -379.47371 -379.47371 0.56219473 0.60885354 0.63285484 0.4448758 -379.47371 0 1192300 -379.47371 -379.47371 0.00014340045 -0.00038643684 0.00080076421 1.587397e-05 -379.47371 0 1192400 -379.47371 -379.47371 2.1178173e-05 2.8927032e-05 2.9573466e-06 3.1650142e-05 -379.47371 0 1192500 -379.47371 -379.47371 3.8824602e-08 5.0193863e-07 -9.6250955e-07 5.7704473e-07 -379.47371 0 1192551 -379.47371 -379.47371 3.0531366e-08 2.7171386e-08 2.6666633e-08 3.7756079e-08 -379.47371 0 Loop time of 0.91839 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.473022958 -379.473710207 -379.473710207 Force two-norm initial, final = 0.421661 4.83117e-11 Force max component initial, final = 0.296335 3.3005e-11 Final line search alpha, max atom move = 1 3.3005e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74622 | 0.74622 | 0.74622 | 0.0 | 81.25 Neigh | 0.062598 | 0.062598 | 0.062598 | 0.0 | 6.82 Comm | 0.027923 | 0.027923 | 0.027923 | 0.0 | 3.04 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.10 Other | | 0.08059 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192551 -379.43666 -379.43666 29.733746 -240.13071 51.210006 278.12194 -379.43666 0 1192600 -379.43701 -379.43701 2.8692602 -34.189848 50.959562 -8.1619332 -379.43701 0 1192700 -379.43702 -379.43702 1.4354481 -0.71333222 1.6055951 3.4140813 -379.43702 0 1192800 -379.43702 -379.43702 -0.19537426 -1.0019503 -1.7704138 2.1862413 -379.43702 0 1192900 -379.43702 -379.43702 -0.21800145 -0.20973872 -0.76431047 0.32004483 -379.43702 0 1193000 -379.43702 -379.43702 0.0032596273 0.045792092 -0.034077017 -0.0019361929 -379.43702 0 1193100 -379.43702 -379.43702 0.00018613656 -0.00010236126 0.00077175664 -0.0001109857 -379.43702 0 1193200 -379.43702 -379.43702 1.4602191e-05 -7.8367789e-05 8.0390034e-05 4.1784329e-05 -379.43702 0 1193300 -379.43702 -379.43702 -2.8388272e-08 4.0506801e-08 -1.190779e-07 -6.5937158e-09 -379.43702 0 1193400 -379.43702 -379.43702 1.0784115e-08 1.4904426e-09 1.5679242e-08 1.5182659e-08 -379.43702 0 1193403 -379.43702 -379.43702 -1.2242764e-09 -8.1915877e-10 -1.0742041e-09 -1.7794664e-09 -379.43702 0 Loop time of 1.01774 on 1 procs for 852 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.436664505 -379.43701932 -379.43701932 Force two-norm initial, final = 0.327069 3.54091e-12 Force max component initial, final = 0.24318 1.55575e-12 Final line search alpha, max atom move = 1 1.55575e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87976 | 0.87976 | 0.87976 | 0.0 | 86.44 Neigh | 0.014957 | 0.014957 | 0.014957 | 0.0 | 1.47 Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 2.77 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.09362 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193403 -379.42513 -379.42513 74.349261 -32.139995 31.370936 223.81684 -379.42513 0 1193500 -379.42529 -379.42529 1.068964 3.4430976 1.6170911 -1.8532966 -379.42529 0 1193600 -379.42529 -379.42529 -1.3651498 -2.2281582 -1.5508634 -0.31642778 -379.42529 0 1193700 -379.42529 -379.42529 -0.10842674 -0.47086888 -0.11584176 0.26143043 -379.42529 0 1193800 -379.42529 -379.42529 -0.0078256367 -0.09578182 -0.10948419 0.1817891 -379.42529 0 1193900 -379.42529 -379.42529 -1.640795e-05 -2.1331744e-05 -0.00022255453 0.00019466242 -379.42529 0 1194000 -379.42529 -379.42529 -1.0005193e-07 -6.7193187e-08 -3.2983139e-07 9.6868797e-08 -379.42529 0 1194100 -379.42529 -379.42529 7.0837812e-08 9.2973373e-08 5.5109746e-08 6.4430316e-08 -379.42529 0 1194200 -379.42529 -379.42529 -3.2306731e-09 1.1564999e-08 -4.2103941e-10 -2.0835979e-08 -379.42529 0 1194218 -379.42529 -379.42529 2.6864423e-08 2.0229138e-08 3.4052468e-08 2.6311663e-08 -379.42529 0 Loop time of 1.00328 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.42512873 -379.425291723 -379.425291723 Force two-norm initial, final = 0.201063 4.25059e-11 Force max component initial, final = 0.195716 2.97803e-11 Final line search alpha, max atom move = 1 2.97803e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86793 | 0.86793 | 0.86793 | 0.0 | 86.51 Neigh | 0.012963 | 0.012963 | 0.012963 | 0.0 | 1.29 Comm | 0.028055 | 0.028055 | 0.028055 | 0.0 | 2.80 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.09318 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194218 -379.43948 -379.43948 104.64755 174.06143 7.815972 132.06526 -379.43948 0 1194300 -379.43953 -379.43953 0.82663119 5.2022399 4.1188765 -6.8412228 -379.43953 0 1194400 -379.43953 -379.43953 1.6618518 4.5594761 0.25274643 0.17333275 -379.43953 0 1194500 -379.43953 -379.43953 0.67074281 0.70060377 0.65835433 0.65327034 -379.43953 0 1194600 -379.43953 -379.43953 -0.012565618 -0.032764402 -0.011329217 0.0063967638 -379.43953 0 1194700 -379.43953 -379.43953 -0.0027349539 -0.038272217 0.018601145 0.01146621 -379.43953 0 1194800 -379.43953 -379.43953 -0.00078987175 -0.0002418226 -0.00092278438 -0.0012050083 -379.43953 0 1194900 -379.43953 -379.43953 -0.0001926367 -0.00014601016 -0.00019906941 -0.00023283051 -379.43953 0 1195000 -379.43953 -379.43953 1.8349903e-07 -4.1109266e-06 3.4268529e-06 1.2345708e-06 -379.43953 0 1195024 -379.43953 -379.43953 -1.2638247e-08 -1.6726392e-07 -1.038008e-07 2.3314998e-07 -379.43953 0 Loop time of 0.972805 on 1 procs for 806 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 = -379.439476831 -379.439529621 -379.439529621 Force two-norm initial, final = 0.191986 3.59256e-10 Force max component initial, final = 0.152224 2.03906e-10 Final line search alpha, max atom move = 1 2.03906e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84482 | 0.84482 | 0.84482 | 0.0 | 86.84 Neigh | 0.010664 | 0.010664 | 0.010664 | 0.0 | 1.10 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 2.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.10 Other | | 0.08936 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195024 -379.47831 -379.47831 79.730826 286.06401 -18.618228 -28.253302 -379.47831 0 1195100 -379.47848 -379.47848 1.7293976 0.042559415 -1.0611204 6.2067539 -379.47848 0 1195200 -379.47848 -379.47848 -0.018319321 -1.056634 1.65418 -0.65250394 -379.47848 0 1195300 -379.47848 -379.47848 1.8927717 1.7015427 2.8291219 1.1476506 -379.47848 0 1195400 -379.47848 -379.47848 0.057433931 0.2391119 -0.61556049 0.54875038 -379.47848 0 1195500 -379.47848 -379.47848 0.0075421965 0.034553559 0.0090912342 -0.021018204 -379.47848 0 1195600 -379.47848 -379.47848 0.0023963887 0.0019166144 0.0030565515 0.0022160001 -379.47848 0 1195700 -379.47848 -379.47848 -6.023553e-07 -9.8157726e-05 9.3609805e-06 8.6989679e-05 -379.47848 0 1195729 -379.47848 -379.47848 -1.2383483e-07 -4.4731944e-07 -1.2658366e-07 2.0239862e-07 -379.47848 0 Loop time of 0.845799 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.47831343 -379.478483518 -379.478483518 Force two-norm initial, final = 0.255131 2.38164e-08 Force max component initial, final = 0.250196 4.71244e-09 Final line search alpha, max atom move = 1 4.71244e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73331 | 0.73331 | 0.73331 | 0.0 | 86.70 Neigh | 0.010453 | 0.010453 | 0.010453 | 0.0 | 1.24 Comm | 0.023442 | 0.023442 | 0.023442 | 0.0 | 2.77 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.07757 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195729 -379.54029 -379.54029 -45.827704 190.89556 -53.401908 -274.97677 -379.54029 0 1195800 -379.54124 -379.54124 -15.908525 -16.862702 -44.880585 14.017713 -379.54124 0 1195900 -379.54127 -379.54127 1.955097 -0.9985869 8.3607447 -1.4968667 -379.54127 0 1196000 -379.54127 -379.54127 -0.15481799 -0.27802002 -0.059483376 -0.12695059 -379.54127 0 1196100 -379.54127 -379.54127 0.19346698 0.29028391 0.29002649 9.0539174e-05 -379.54127 0 1196200 -379.54127 -379.54127 0.0011219971 0.0017776914 0.0023745292 -0.00078622918 -379.54127 0 1196300 -379.54127 -379.54127 1.8065209e-06 -3.0890606e-06 7.4158979e-06 1.0927253e-06 -379.54127 0 1196400 -379.54127 -379.54127 7.2475965e-07 1.4875786e-06 7.0038775e-07 -1.3687359e-08 -379.54127 0 1196430 -379.54127 -379.54127 4.6662697e-08 8.287404e-08 1.4189588e-07 -8.4781825e-08 -379.54127 0 Loop time of 0.893352 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.540290453 -379.541274308 -379.541274308 Force two-norm initial, final = 0.309145 1.76811e-10 Force max component initial, final = 0.2405 1.24088e-10 Final line search alpha, max atom move = 1 1.24088e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75639 | 0.75639 | 0.75639 | 0.0 | 84.67 Neigh | 0.02903 | 0.02903 | 0.02903 | 0.0 | 3.25 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 2.87 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.10 Other | | 0.08126 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196430 -379.62728 -379.62728 -201.29554 16.846164 -91.631963 -529.10081 -379.62728 0 1196500 -379.62977 -379.62977 -7.6803845 3.976933 -15.525779 -11.492307 -379.62977 0 1196600 -379.62982 -379.62982 6.0329479 7.6318505 4.8368524 5.6301409 -379.62982 0 1196700 -379.62982 -379.62982 0.89118148 -1.4182521 -1.7836424 5.875439 -379.62982 0 1196800 -379.62982 -379.62982 0.46135281 0.68844182 0.24027146 0.45534515 -379.62982 0 1196900 -379.62982 -379.62982 9.4866735e-05 -0.029255478 0.02369108 0.005848999 -379.62982 0 1197000 -379.62982 -379.62982 -2.5400428e-06 0.00016888103 -0.00013909878 -3.7402376e-05 -379.62982 0 1197100 -379.62982 -379.62982 -4.1496434e-08 -2.3188571e-06 1.7789887e-06 4.1537916e-07 -379.62982 0 1197185 -379.62982 -379.62982 -1.3529823e-07 -1.9679322e-07 -1.0439918e-07 -1.047023e-07 -379.62982 0 Loop time of 0.941786 on 1 procs for 755 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.627277022 -379.629818051 -379.629818051 Force two-norm initial, final = 0.49014 2.16176e-10 Force max component initial, final = 0.462678 1.72022e-10 Final line search alpha, max atom move = 1 1.72022e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78384 | 0.78384 | 0.78384 | 0.0 | 83.23 Neigh | 0.046809 | 0.046809 | 0.046809 | 0.0 | 4.97 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 2.93 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.10 Other | | 0.08249 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 83 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 : 1197185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197185 -379.73913 -379.73913 -216.57364 85.063776 -98.595299 -636.1894 -379.73913 0 1197200 -379.74172 -379.74172 -67.027134 -231.91381 261.725 -230.89259 -379.74172 0 1197300 -379.74228 -379.74228 8.0925795 3.4011603 -0.46093921 21.337517 -379.74228 0 1197400 -379.74232 -379.74232 0.19623167 -1.0276146 1.7621326 -0.14582298 -379.74232 0 1197500 -379.74232 -379.74232 -0.45871581 0.085631797 -1.5076772 0.045897966 -379.74232 0 1197600 -379.74232 -379.74232 -0.07783349 -0.094393608 0.069803576 -0.20891044 -379.74232 0 1197700 -379.74232 -379.74232 -0.067021177 -0.056890035 -0.1367662 -0.0074072934 -379.74232 0 1197800 -379.74232 -379.74232 0.0012407885 0.0034126568 0.00054446214 -0.0002347535 -379.74232 0 1197900 -379.74232 -379.74232 8.6727216e-05 7.6793362e-05 9.5246382e-05 8.8141904e-05 -379.74232 0 1198000 -379.74232 -379.74232 -2.7069543e-07 -5.2259932e-07 -6.5333853e-08 -2.2415312e-07 -379.74232 0 1198100 -379.74232 -379.74232 9.5710468e-10 1.3575709e-09 4.9981401e-09 -3.484397e-09 -379.74232 0 1198127 -379.74232 -379.74232 -1.9425264e-09 -1.3036642e-09 6.3660305e-11 -4.5875752e-09 -379.74232 0 Loop time of 1.20678 on 1 procs for 942 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.73912519 -379.742323574 -379.742323574 Force two-norm initial, final = 0.590763 4.63034e-12 Force max component initial, final = 0.556124 4.01047e-12 Final line search alpha, max atom move = 1 4.01047e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 83.62 Neigh | 0.054744 | 0.054744 | 0.054744 | 0.0 | 4.54 Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 2.88 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.09 Other | | 0.1069 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1198127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198127 -379.8672 -379.8672 -126.4137 295.80845 -72.58189 -602.46765 -379.8672 0 1198200 -379.8698 -379.8698 -6.2166296 -2.7997883 -14.173208 -1.6768928 -379.8698 0 1198300 -379.86987 -379.86987 -1.7855726 -1.4267191 -0.3505969 -3.5794018 -379.86987 0 1198400 -379.86987 -379.86987 0.93919812 1.0982763 0.34336348 1.3759546 -379.86987 0 1198500 -379.86987 -379.86987 0.023382906 0.077036535 -0.016955558 0.01006774 -379.86987 0 1198600 -379.86987 -379.86987 -0.00011097357 5.9527396e-05 -0.00015275882 -0.00023968929 -379.86987 0 1198700 -379.86987 -379.86987 -2.0635168e-06 -3.1194756e-05 3.7779171e-05 -1.2774965e-05 -379.86987 0 1198800 -379.86987 -379.86987 -4.2034679e-07 1.3976698e-06 -1.6653838e-07 -2.4921718e-06 -379.86987 0 1198900 -379.86987 -379.86987 -1.117696e-08 -1.3640443e-08 -1.6060752e-08 -3.8296851e-09 -379.86987 0 1198923 -379.86987 -379.86987 1.5662464e-09 1.7475312e-09 4.437391e-09 -1.4861831e-09 -379.86987 0 Loop time of 0.987331 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.867200931 -379.869869222 -379.869869222 Force two-norm initial, final = 0.610885 5.68113e-12 Force max component initial, final = 0.526462 3.87712e-12 Final line search alpha, max atom move = 1 3.87712e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82873 | 0.82873 | 0.82873 | 0.0 | 83.94 Neigh | 0.043404 | 0.043404 | 0.043404 | 0.0 | 4.40 Comm | 0.028234 | 0.028234 | 0.028234 | 0.0 | 2.86 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.10 Other | | 0.08579 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198923 -379.99835 -379.99835 -17.867667 471.7414 -33.46277 -491.88163 -379.99835 0 1199000 -380.00007 -380.00007 4.7059928 25.816623 0.073151548 -11.771796 -380.00007 0 1199100 -380.00009 -380.00009 -1.1379173 -4.5655892 0.63807852 0.51375869 -380.00009 0 1199200 -380.00009 -380.00009 -0.78667031 -1.0217114 -0.38622251 -0.95207697 -380.00009 0 1199300 -380.00009 -380.00009 0.0053432459 0.0021434799 -0.094058986 0.10794524 -380.00009 0 Loop time of 0.486747 on 1 procs for 377 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 = -379.998352536 -380.000094538 -380.000094538 Force two-norm initial, final = 0.611154 0.000125448 Force max component initial, final = 0.429733 9.43274e-05 Final line search alpha, max atom move = 1 9.43274e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38352 | 0.38352 | 0.38352 | 0.0 | 78.79 Neigh | 0.047196 | 0.047196 | 0.047196 | 0.0 | 9.70 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 3.09 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.04051 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 83 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 : 1199300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199300 -380.12118 -380.12118 34.046003 480.1158 -10.616891 -367.3609 -380.12118 0 1199400 -380.12212 -380.12212 -0.90117192 3.5096694 -4.5902447 -1.6229404 -380.12212 0 1199500 -380.12212 -380.12212 -1.5165692 -1.1309762 -3.5047294 0.085997989 -380.12212 0 1199600 -380.12212 -380.12212 0.066431983 0.070806231 0.085064943 0.043424775 -380.12212 0 1199700 -380.12212 -380.12212 0.00011455591 0.00010751736 0.00011633599 0.00011981438 -380.12212 0 1199800 -380.12212 -380.12212 -1.3539792e-07 -7.6001655e-08 -8.155512e-08 -2.4863699e-07 -380.12212 0 1199876 -380.12212 -380.12212 1.5302494e-09 2.752321e-09 -1.2901666e-09 3.1285937e-09 -380.12212 0 Loop time of 0.691433 on 1 procs for 576 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 = -380.12117574 -380.122123029 -380.122123029 Force two-norm initial, final = 0.537966 7.79456e-12 Force max component initial, final = 0.419418 2.73366e-12 Final line search alpha, max atom move = 1 2.73366e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59117 | 0.59117 | 0.59117 | 0.0 | 85.50 Neigh | 0.018626 | 0.018626 | 0.018626 | 0.0 | 2.69 Comm | 0.019379 | 0.019379 | 0.019379 | 0.0 | 2.80 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.06152 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199876 -380.22915 -380.22915 36.467077 378.31509 8.5990149 -277.51287 -380.22915 0 1199900 -380.22958 -380.22958 -3.1800828 -0.71995992 0.7445421 -9.5648305 -380.22958 0 1200000 -380.22961 -380.22961 -0.29974026 1.0680037 -2.804422 0.83719754 -380.22961 0 1200100 -380.22961 -380.22961 -0.0040464723 0.642169 -0.64416672 -0.010141702 -380.22961 0 1200200 -380.22961 -380.22961 0.3221623 0.37727161 0.36381951 0.22539576 -380.22961 0 1200300 -380.22961 -380.22961 -0.094250406 -0.069620528 -0.088482758 -0.12464793 -380.22961 0 1200382 -380.22961 -380.22961 -0.0052531076 -0.013292981 -0.0048227948 0.0023564527 -380.22961 0 Loop time of 0.641688 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.229151271 -380.229609792 -380.229609792 Force two-norm initial, final = 0.415636 1.25902e-05 Force max component initial, final = 0.330483 1.16092e-05 Final line search alpha, max atom move = 1 1.16092e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5479 | 0.5479 | 0.5479 | 0.0 | 85.38 Neigh | 0.016847 | 0.016847 | 0.016847 | 0.0 | 2.63 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 2.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.10 Other | | 0.05811 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200382 -380.31951 -380.31951 19.171372 276.83838 53.986814 -273.31108 -380.31951 0 1200400 -380.31977 -380.31977 -8.3397733 3.8056649 -31.850686 3.025701 -380.31977 0 1200500 -380.31983 -380.31983 -0.89461021 0.61401066 -1.9291847 -1.3686566 -380.31983 0 1200600 -380.31983 -380.31983 -0.96311625 1.2947882 -2.2002956 -1.9838413 -380.31983 0 1200700 -380.31983 -380.31983 0.37283795 0.62531767 -0.0094739773 0.50267015 -380.31983 0 1200800 -380.31983 -380.31983 -0.0013872868 0.0094605692 0.033887004 -0.047509434 -380.31983 0 1200900 -380.31983 -380.31983 -0.0032321739 -0.003562711 -0.0031558727 -0.002977938 -380.31983 0 1201000 -380.31983 -380.31983 6.0291314e-07 7.5081152e-06 1.3627893e-05 -1.9327269e-05 -380.31983 0 1201100 -380.31983 -380.31983 7.8189815e-09 5.2184971e-08 5.8291566e-08 -8.7019592e-08 -380.31983 0 1201200 -380.31983 -380.31983 1.0786677e-08 7.0772121e-09 1.7532289e-08 7.750531e-09 -380.31983 0 1201209 -380.31983 -380.31983 1.6389569e-09 -1.324263e-08 2.2551088e-09 1.5904391e-08 -380.31983 0 Loop time of 1.00759 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.319507456 -380.319829482 -380.319829482 Force two-norm initial, final = 0.34668 1.87009e-11 Force max component initial, final = 0.241837 1.3896e-11 Final line search alpha, max atom move = 1 1.3896e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86897 | 0.86897 | 0.86897 | 0.0 | 86.24 Neigh | 0.018628 | 0.018628 | 0.018628 | 0.0 | 1.85 Comm | 0.027928 | 0.027928 | 0.027928 | 0.0 | 2.77 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.10 Other | | 0.09091 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201209 -380.39166 -380.39166 -10.148642 158.678 112.13964 -301.26356 -380.39166 0 1201300 -380.39198 -380.39198 -4.9271532 -1.8463959 4.273056 -17.20812 -380.39198 0 1201400 -380.39199 -380.39199 -0.77529891 -2.0903785 -0.10021131 -0.13530686 -380.39199 0 1201500 -380.39199 -380.39199 0.086394876 0.038860877 0.087622965 0.13270079 -380.39199 0 1201600 -380.39199 -380.39199 0.0026256532 0.0027528846 0.0025530396 0.0025710353 -380.39199 0 1201700 -380.39199 -380.39199 8.393275e-08 -4.8608481e-07 -2.6026016e-07 9.9814323e-07 -380.39199 0 1201716 -380.39199 -380.39199 8.0795747e-07 1.0555822e-06 -4.3647009e-06 5.7329911e-06 -380.39199 0 Loop time of 0.659123 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39166333 -380.391992629 -380.391992629 Force two-norm initial, final = 0.31646 6.85885e-09 Force max component initial, final = 0.263171 5.00893e-09 Final line search alpha, max atom move = 1 5.00893e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52675 | 0.52675 | 0.52675 | 0.0 | 79.92 Neigh | 0.056639 | 0.056639 | 0.056639 | 0.0 | 8.59 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 3.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.05488 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1201716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201716 -380.44509 -380.44509 -25.86896 30.895402 174.89859 -283.40088 -380.44509 0 1201800 -380.44539 -380.44539 0.68287027 -1.5675283 7.7748697 -4.1587306 -380.44539 0 1201900 -380.4454 -380.4454 0.45543985 1.5201563 0.50844995 -0.66228671 -380.4454 0 1202000 -380.4454 -380.4454 0.57106224 0.57454987 0.49793661 0.64070023 -380.4454 0 1202100 -380.4454 -380.4454 -0.18845896 0.37093864 -0.52069575 -0.41561977 -380.4454 0 1202200 -380.4454 -380.4454 -0.0064308654 -0.0036824092 -0.0084944617 -0.0071157255 -380.4454 0 1202300 -380.4454 -380.4454 6.5982971e-05 -0.00063838278 0.00044223442 0.00039409728 -380.4454 0 1202400 -380.4454 -380.4454 1.2894723e-06 5.0333528e-06 -5.5391335e-07 -6.110226e-07 -380.4454 0 1202500 -380.4454 -380.4454 3.3186534e-08 2.7307641e-08 3.4257023e-08 3.7994937e-08 -380.4454 0 1202574 -380.4454 -380.4454 9.4031357e-09 2.0749422e-08 1.3811448e-09 6.07884e-09 -380.4454 0 Loop time of 1.0455 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.445094145 -380.445395879 -380.445395879 Force two-norm initial, final = 0.295289 1.91264e-11 Force max component initial, final = 0.247558 1.81237e-11 Final line search alpha, max atom move = 1 1.81237e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88807 | 0.88807 | 0.88807 | 0.0 | 84.94 Neigh | 0.034266 | 0.034266 | 0.034266 | 0.0 | 3.28 Comm | 0.02944 | 0.02944 | 0.02944 | 0.0 | 2.82 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.10 Other | | 0.09255 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202574 -380.47851 -380.47851 -21.716594 -85.844272 235.00503 -214.31054 -380.47851 0 1202600 -380.47869 -380.47869 -6.9445204 1.1978731 -17.415843 -4.6155916 -380.47869 0 1202700 -380.47871 -380.47871 -6.5609589 -5.7984362 -5.9030969 -7.9813437 -380.47871 0 1202800 -380.47871 -380.47871 4.5538502 4.3367294 6.240362 3.0844592 -380.47871 0 1202900 -380.47871 -380.47871 0.2967155 -0.26826228 -1.0420064 2.2004152 -380.47871 0 1203000 -380.47871 -380.47871 0.0014789118 -0.0069277932 -0.013130465 0.024494994 -380.47871 0 1203100 -380.47871 -380.47871 -1.9243551e-05 -2.9302721e-05 1.047179e-05 -3.8899721e-05 -380.47871 0 1203200 -380.47871 -380.47871 -9.499887e-08 1.120544e-07 -7.8643544e-08 -3.1840746e-07 -380.47871 0 1203281 -380.47871 -380.47871 7.760563e-11 2.4227518e-08 5.4946907e-09 -2.9489392e-08 -380.47871 0 Loop time of 0.858616 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.478511458 -380.478714338 -380.478714338 Force two-norm initial, final = 0.289933 3.5531e-11 Force max component initial, final = 0.205273 2.57613e-11 Final line search alpha, max atom move = 1 2.57613e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73614 | 0.73614 | 0.73614 | 0.0 | 85.74 Neigh | 0.020706 | 0.020706 | 0.020706 | 0.0 | 2.41 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 2.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.07683 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203281 -380.49033 -380.49033 -9.7127537 -195.76467 281.12921 -114.5028 -380.49033 0 1203300 -380.49043 -380.49043 -22.122147 0.44496066 -29.41561 -37.395791 -380.49043 0 1203400 -380.49044 -380.49044 2.0418595 4.8379604 2.5301009 -1.2424826 -380.49044 0 1203500 -380.49044 -380.49044 -2.9628384 -2.8448778 -2.48974 -3.5538975 -380.49044 0 1203600 -380.49044 -380.49044 -0.36213554 -0.22671607 -0.4047469 -0.45494364 -380.49044 0 1203700 -380.49044 -380.49044 0.00034253223 0.0073119972 -0.0014358785 -0.0048485221 -380.49044 0 1203800 -380.49044 -380.49044 3.2530351e-05 0.00014057661 0.00043443863 -0.00047742419 -380.49044 0 1203900 -380.49044 -380.49044 -3.71818e-07 -7.6620786e-07 -1.8370727e-07 -1.6553889e-07 -380.49044 0 1204000 -380.49044 -380.49044 5.7315592e-09 6.6345407e-09 1.5542615e-08 -4.9824784e-09 -380.49044 0 1204100 -380.49044 -380.49044 -5.136531e-09 -3.1282857e-09 -9.8398232e-09 -2.441484e-09 -380.49044 0 1204104 -380.49044 -380.49044 -2.6223918e-09 -2.271017e-09 1.0553417e-09 -6.6515001e-09 -380.49044 0 Loop time of 1.00758 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.490330003 -380.490439222 -380.490439222 Force two-norm initial, final = 0.316463 6.34949e-12 Force max component initial, final = 0.245553 5.81011e-12 Final line search alpha, max atom move = 1 5.81011e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87755 | 0.87755 | 0.87755 | 0.0 | 87.09 Neigh | 0.0099351 | 0.0099351 | 0.0099351 | 0.0 | 0.99 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 2.73 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.10 Other | | 0.09138 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1204104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204104 -380.47911 -380.47911 2.9808389 -278.40714 295.80715 -8.4574895 -380.47911 0 1204200 -380.47918 -380.47918 -0.22204167 -0.67243137 0.14505066 -0.13874429 -380.47918 0 1204300 -380.47918 -380.47918 -0.48469392 -0.65886733 -0.29893937 -0.49627507 -380.47918 0 1204400 -380.47918 -380.47918 -0.16183068 -0.24254136 -0.23881779 -0.0041329022 -380.47918 0 1204500 -380.47918 -380.47918 0.011869077 0.01013753 0.013060166 0.012409535 -380.47918 0 1204600 -380.47918 -380.47918 -1.9782269e-07 -1.6081896e-05 -7.1145641e-06 2.2602992e-05 -380.47918 0 1204678 -380.47918 -380.47918 1.7952798e-08 -1.1097331e-08 2.5162886e-08 3.9792839e-08 -380.47918 0 Loop time of 0.686265 on 1 procs for 574 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 = -380.47911027 -380.479182783 -380.479182783 Force two-norm initial, final = 0.355211 4.67026e-11 Force max component initial, final = 0.258369 3.47568e-11 Final line search alpha, max atom move = 1 3.47568e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60044 | 0.60044 | 0.60044 | 0.0 | 87.49 Neigh | 0.0039351 | 0.0039351 | 0.0039351 | 0.0 | 0.57 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 2.70 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.06258 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204678 -380.44451 -380.44451 -10.395933 -358.29116 249.59635 77.507009 -380.44451 0 1204700 -380.44459 -380.44459 -2.0582027 -2.0723757 -4.640916 0.53868361 -380.44459 0 1204800 -380.44459 -380.44459 -0.7974468 -2.1943098 -0.69215366 0.49412306 -380.44459 0 1204900 -380.44459 -380.44459 -0.62826972 -0.62078813 0.79565193 -2.059673 -380.44459 0 1205000 -380.44459 -380.44459 0.015712354 -0.0043027051 -0.043681264 0.095121031 -380.44459 0 1205100 -380.44459 -380.44459 -0.0031225946 -0.0029117541 -0.0032121849 -0.0032438447 -380.44459 0 1205200 -380.44459 -380.44459 -6.9256293e-08 -1.3680895e-06 1.9637422e-06 -8.0342152e-07 -380.44459 0 1205300 -380.44459 -380.44459 -1.9111508e-08 5.2928696e-09 5.6923927e-08 -1.1955132e-07 -380.44459 0 1205400 -380.44459 -380.44459 -1.6553602e-08 -9.8727287e-09 1.8225456e-08 -5.8013534e-08 -380.44459 0 1205431 -380.44459 -380.44459 3.7419944e-09 5.3526297e-09 3.4939328e-09 2.3794209e-09 -380.44459 0 Loop time of 0.915024 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.444513573 -380.444594003 -380.444594003 Force two-norm initial, final = 0.387561 7.62739e-12 Force max component initial, final = 0.312945 4.67639e-12 Final line search alpha, max atom move = 1 4.67639e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80035 | 0.80035 | 0.80035 | 0.0 | 87.47 Neigh | 0.0051498 | 0.0051498 | 0.0051498 | 0.0 | 0.56 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 2.72 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.09 Other | | 0.08358 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1205431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205431 -380.38868 -380.38868 -27.460701 -419.14134 167.1196 169.63964 -380.38868 0 1205500 -380.38881 -380.38881 -0.45358923 2.341578 -1.9056161 -1.7967295 -380.38881 0 1205600 -380.38881 -380.38881 -0.73727337 -1.3281487 0.95600023 -1.8396716 -380.38881 0 1205700 -380.38881 -380.38881 -0.0066672166 -0.072922467 -0.018578339 0.071499156 -380.38881 0 1205800 -380.38881 -380.38881 0.019855112 0.023768174 0.020840774 0.014956387 -380.38881 0 1205900 -380.38881 -380.38881 0.00087902162 0.00071123046 0.00089137327 0.0010344611 -380.38881 0 1206000 -380.38881 -380.38881 2.2179394e-06 6.1658038e-07 1.2102363e-06 4.8270015e-06 -380.38881 0 1206100 -380.38881 -380.38881 1.1655581e-07 -3.8879848e-07 4.1318908e-07 3.2527682e-07 -380.38881 0 1206200 -380.38881 -380.38881 -7.7806387e-08 -5.2303914e-08 -6.8731464e-08 -1.1238378e-07 -380.38881 0 1206236 -380.38881 -380.38881 -1.0605288e-08 -2.3264614e-08 9.0266603e-09 -1.7577911e-08 -380.38881 0 Loop time of 0.986258 on 1 procs for 805 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.3886845 -380.38880782 -380.38880782 Force two-norm initial, final = 0.421415 3.35262e-11 Force max component initial, final = 0.36609 2.03255e-11 Final line search alpha, max atom move = 1 2.03255e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85943 | 0.85943 | 0.85943 | 0.0 | 87.14 Neigh | 0.007592 | 0.007592 | 0.007592 | 0.0 | 0.77 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 2.74 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.0911 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206236 -380.31594 -380.31594 -0.75788576 -424.01079 108.52173 313.21539 -380.31594 0 1206300 -380.31625 -380.31625 22.013942 24.500782 25.946652 15.594394 -380.31625 0 1206400 -380.31626 -380.31626 -0.86027504 -1.2068916 -0.64623887 -0.72769467 -380.31626 0 1206500 -380.31626 -380.31626 0.41842878 0.62588656 0.21160361 0.41779617 -380.31626 0 1206600 -380.31626 -380.31626 -0.00042037882 -0.0018400338 -0.0018586571 0.0024375545 -380.31626 0 1206700 -380.31626 -380.31626 1.6031414e-06 1.627602e-06 1.6434851e-06 1.538337e-06 -380.31626 0 1206748 -380.31626 -380.31626 1.225498e-08 5.0327609e-08 9.84879e-09 -2.3411459e-08 -380.31626 0 Loop time of 0.636064 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.315936019 -380.316257414 -380.316257414 Force two-norm initial, final = 0.472305 5.5713e-11 Force max component initial, final = 0.370335 4.39694e-11 Final line search alpha, max atom move = 1 4.39694e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53974 | 0.53974 | 0.53974 | 0.0 | 84.86 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 3.30 Comm | 0.018099 | 0.018099 | 0.018099 | 0.0 | 2.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.10 Other | | 0.05651 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206748 -380.23263 -380.23263 41.181951 -405.43039 70.045553 458.93069 -380.23263 0 1206800 -380.23337 -380.23337 19.180683 25.811982 26.423229 5.3068375 -380.23337 0 1206900 -380.2334 -380.2334 -2.4141861 -2.1898698 -1.4727275 -3.579961 -380.2334 0 1207000 -380.2334 -380.2334 0.2808336 0.43273222 0.10205496 0.3077136 -380.2334 0 1207100 -380.2334 -380.2334 -0.010120188 0.018117136 -0.018101412 -0.03037629 -380.2334 0 1207200 -380.2334 -380.2334 -7.1395194e-06 3.323465e-06 -2.3565309e-05 -1.1767139e-06 -380.2334 0 1207278 -380.2334 -380.2334 -6.8794738e-07 -9.5943068e-07 -3.7066312e-07 -7.3374834e-07 -380.2334 0 Loop time of 0.662005 on 1 procs for 530 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 = -380.232630174 -380.233397181 -380.233397181 Force two-norm initial, final = 0.544869 1.15208e-09 Force max component initial, final = 0.400833 8.38228e-10 Final line search alpha, max atom move = 1 8.38228e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56272 | 0.56272 | 0.56272 | 0.0 | 85.00 Neigh | 0.020773 | 0.020773 | 0.020773 | 0.0 | 3.14 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 2.81 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.05914 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207278 -380.14779 -380.14779 107.16636 -282.9175 67.598173 536.81842 -380.14779 0 1207300 -380.14888 -380.14888 -26.713545 -40.822879 -30.905849 -8.4119082 -380.14888 0 1207400 -380.14896 -380.14896 -7.1042864 -5.3814181 -5.9380941 -9.9933471 -380.14896 0 1207500 -380.14896 -380.14896 -0.82702073 -0.46898775 -1.1652763 -0.84679812 -380.14896 0 1207600 -380.14896 -380.14896 -0.025801438 -0.0045462598 -0.03671802 -0.036140034 -380.14896 0 1207700 -380.14896 -380.14896 -5.2845311e-05 -6.5685713e-05 -3.7969135e-05 -5.4881085e-05 -380.14896 0 1207800 -380.14896 -380.14896 4.4072936e-06 5.6411513e-06 4.251856e-06 3.3288735e-06 -380.14896 0 1207900 -380.14896 -380.14896 -1.3386002e-08 -2.8475688e-08 -2.7479209e-08 1.5796891e-08 -380.14896 0 1207962 -380.14896 -380.14896 4.4084316e-09 -5.5490496e-10 5.6741772e-09 8.1060226e-09 -380.14896 0 Loop time of 0.848609 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 = -380.147792612 -380.148963697 -380.148963697 Force two-norm initial, final = 0.544703 9.0352e-12 Force max component initial, final = 0.468874 7.07884e-12 Final line search alpha, max atom move = 1 7.07884e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71935 | 0.71935 | 0.71935 | 0.0 | 84.77 Neigh | 0.028648 | 0.028648 | 0.028648 | 0.0 | 3.38 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 2.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.07539 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1207962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207962 -380.07109 -380.07109 129.41524 -184.75382 75.013423 497.98613 -380.07109 0 1208000 -380.07216 -380.07216 0.78939403 4.3194272 3.5907042 -5.5419493 -380.07216 0 1208100 -380.07221 -380.07221 1.0914766 1.737424 -1.131926 2.6689319 -380.07221 0 1208200 -380.07221 -380.07221 -0.83521602 -1.0981953 -2.4276118 1.020159 -380.07221 0 1208300 -380.07221 -380.07221 -0.22082892 -0.72773312 -0.46239648 0.52764283 -380.07221 0 1208400 -380.07221 -380.07221 0.014740971 0.016254075 0.013279215 0.014689625 -380.07221 0 1208500 -380.07221 -380.07221 0.00028775164 0.00057963315 0.00080180405 -0.00051818228 -380.07221 0 1208518 -380.07221 -380.07221 1.5499122e-05 3.6003958e-05 2.7019849e-05 -1.6526443e-05 -380.07221 0 Loop time of 0.702765 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.07109268 -380.0722147 -380.0722147 Force two-norm initial, final = 0.481771 4.32535e-08 Force max component initial, final = 0.434994 3.14565e-08 Final line search alpha, max atom move = 1 3.14565e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59243 | 0.59243 | 0.59243 | 0.0 | 84.30 Neigh | 0.026997 | 0.026997 | 0.026997 | 0.0 | 3.84 Comm | 0.02004 | 0.02004 | 0.02004 | 0.0 | 2.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.10 Other | | 0.0625 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208518 -380.00786 -380.00786 41.463929 -280.79238 64.324182 340.85999 -380.00786 0 1208600 -380.00844 -380.00844 -5.3127171 -7.891338 6.850958 -14.897771 -380.00844 0 1208700 -380.00845 -380.00845 0.2393264 1.3507397 3.4528103 -4.0855708 -380.00845 0 1208800 -380.00845 -380.00845 -0.27192221 -0.58232313 -1.5780246 1.3445811 -380.00845 0 1208900 -380.00845 -380.00845 -0.013756989 -0.092488271 0.043188303 0.0080290019 -380.00845 0 1209000 -380.00845 -380.00845 -5.52802e-06 3.9757721e-05 -4.6025619e-05 -1.0316162e-05 -380.00845 0 1209100 -380.00845 -380.00845 7.8430039e-08 1.9887746e-06 1.085081e-06 -2.8385654e-06 -380.00845 0 1209200 -380.00845 -380.00845 -3.6182979e-08 -1.3975018e-07 1.2853427e-07 -9.7333022e-08 -380.00845 0 1209230 -380.00845 -380.00845 4.7828919e-09 2.3271274e-09 -6.5396004e-09 1.8561149e-08 -380.00845 0 Loop time of 0.897249 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.007857227 -380.008454856 -380.008454856 Force two-norm initial, final = 0.398388 1.75968e-11 Force max component initial, final = 0.297775 1.62129e-11 Final line search alpha, max atom move = 1 1.62129e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7451 | 0.7451 | 0.7451 | 0.0 | 83.04 Neigh | 0.046649 | 0.046649 | 0.046649 | 0.0 | 5.20 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 2.89 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.09 Other | | 0.07858 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209230 -379.95992 -379.95992 -31.435339 -322.47939 40.06175 188.11162 -379.95992 0 1209300 -379.96013 -379.96013 -0.61437178 -0.23867249 -2.896145 1.2917022 -379.96013 0 1209400 -379.96013 -379.96013 0.35427413 0.55916899 -0.32923223 0.83288563 -379.96013 0 1209500 -379.96013 -379.96013 0.034065465 0.076228364 0.0157942 0.01017383 -379.96013 0 1209600 -379.96013 -379.96013 0.016436579 -0.06764347 0.056771035 0.060182171 -379.96013 0 1209700 -379.96013 -379.96013 0.0002054154 0.00037201802 -9.2144315e-05 0.00033637248 -379.96013 0 1209800 -379.96013 -379.96013 0.00019999328 0.00012152666 0.00024062323 0.00023782995 -379.96013 0 1209900 -379.96013 -379.96013 9.0801017e-08 -7.8628612e-07 1.2715449e-06 -2.1285571e-07 -379.96013 0 1209905 -379.96013 -379.96013 2.9763259e-07 -2.4284261e-07 4.5782294e-07 6.7791744e-07 -379.96013 0 Loop time of 0.801138 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.959917147 -379.960131457 -379.960131457 Force two-norm initial, final = 0.331337 7.67585e-10 Force max component initial, final = 0.281729 5.92177e-10 Final line search alpha, max atom move = 1 5.92177e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69476 | 0.69476 | 0.69476 | 0.0 | 86.72 Neigh | 0.010258 | 0.010258 | 0.010258 | 0.0 | 1.28 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 2.77 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.073 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209905 -379.93111 -379.93111 -34.664164 -194.83084 8.7837725 82.054577 -379.93111 0 1210000 -379.93116 -379.93116 -2.2393423 -0.88896458 -3.0257273 -2.8033351 -379.93116 0 1210100 -379.93116 -379.93116 0.0030227043 -0.0071410608 -0.004874695 0.021083869 -379.93116 0 1210200 -379.93116 -379.93116 -0.019402801 -0.026343028 -0.015157808 -0.016707566 -379.93116 0 1210300 -379.93116 -379.93116 2.9035269e-08 -9.361449e-06 1.3332916e-05 -3.8843608e-06 -379.93116 0 1210397 -379.93116 -379.93116 1.4838459e-09 -4.5107832e-10 1.1427742e-09 3.7598418e-09 -379.93116 0 Loop time of 0.584461 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.931114149 -379.931159176 -379.931159176 Force two-norm initial, final = 0.185888 8.14102e-12 Force max component initial, final = 0.170209 3.28443e-12 Final line search alpha, max atom move = 1 3.28443e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50727 | 0.50727 | 0.50727 | 0.0 | 86.79 Neigh | 0.0065162 | 0.0065162 | 0.0065162 | 0.0 | 1.11 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 2.76 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.05394 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210397 -379.9248 -379.9248 -12.06664 -3.8067278 -23.590954 -8.8022401 -379.9248 0 1210400 -379.92481 -379.92481 8.2296896 -44.477694 10.754934 58.411828 -379.92481 0 1210500 -379.92481 -379.92481 1.0949088 -0.013779709 2.9451066 0.35339943 -379.92481 0 1210600 -379.92481 -379.92481 -0.70190974 -0.56716093 -0.95518422 -0.58338408 -379.92481 0 1210700 -379.92481 -379.92481 -0.04862042 -0.056440428 -0.0591305 -0.030290332 -379.92481 0 1210800 -379.92481 -379.92481 -0.00046236603 0.0010936653 -0.00016449241 -0.002316271 -379.92481 0 1210900 -379.92481 -379.92481 -1.2598308e-06 -1.3517074e-06 -1.277626e-06 -1.1501589e-06 -379.92481 0 1211000 -379.92481 -379.92481 7.2775393e-09 -1.1154181e-09 2.5820402e-08 -2.8723656e-09 -379.92481 0 1211051 -379.92481 -379.92481 -1.5262206e-09 -1.2791995e-09 -2.7477681e-09 -5.5169404e-10 -379.92481 0 Loop time of 0.782745 on 1 procs for 654 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 = -379.924802 -379.924810667 -379.924810667 Force two-norm initial, final = 0.0246761 4.29595e-12 Force max component initial, final = 0.0206092 2.40046e-12 Final line search alpha, max atom move = 1 2.40046e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68603 | 0.68603 | 0.68603 | 0.0 | 87.64 Neigh | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.26 Comm | 0.02132 | 0.02132 | 0.02132 | 0.0 | 2.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.10 Other | | 0.0724 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1211051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211051 -379.94176 -379.94176 1.3044868 164.5906 -53.072468 -107.60467 -379.94176 0 1211100 -379.94187 -379.94187 1.2363773 -6.0785149 6.7867333 3.0009135 -379.94187 0 1211200 -379.94188 -379.94188 -0.62779582 0.074502007 -0.9752052 -0.98268426 -379.94188 0 1211300 -379.94188 -379.94188 0.13372004 0.25877325 -0.15099136 0.29337822 -379.94188 0 1211400 -379.94188 -379.94188 -0.0058696113 0.0041446553 0.007251253 -0.029004742 -379.94188 0 1211500 -379.94188 -379.94188 0.00035279737 0.00029263136 0.00041512516 0.0003506356 -379.94188 0 1211590 -379.94188 -379.94188 1.0735006e-07 1.0857064e-07 1.0606984e-07 1.0740969e-07 -379.94188 0 Loop time of 0.65729 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.941764037 -379.941880041 -379.941880041 Force two-norm initial, final = 0.181355 1.73263e-10 Force max component initial, final = 0.143786 9.48362e-11 Final line search alpha, max atom move = 1 9.48362e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55375 | 0.55375 | 0.55375 | 0.0 | 84.25 Neigh | 0.025235 | 0.025235 | 0.025235 | 0.0 | 3.84 Comm | 0.018951 | 0.018951 | 0.018951 | 0.0 | 2.88 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.05861 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 42 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 : 1211590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211590 -379.98073 -379.98073 -32.792867 210.17612 -73.236312 -235.31841 -379.98073 0 1211600 -379.98108 -379.98108 4.8237743 158.77118 -35.300613 -108.99924 -379.98108 0 1211700 -379.98118 -379.98118 -6.5051284 -7.188617 -1.1533229 -11.173445 -379.98118 0 1211800 -379.98118 -379.98118 -1.6814799 -3.1231625 -0.90788176 -1.0133954 -379.98118 0 1211900 -379.98118 -379.98118 -0.23380138 -0.55751038 0.73713427 -0.88102802 -379.98118 0 1212000 -379.98118 -379.98118 -0.010607854 0.0066096082 -0.092017988 0.053584818 -379.98118 0 1212100 -379.98118 -379.98118 4.483414e-05 0.00025229488 0.00012813594 -0.0002459284 -379.98118 0 1212200 -379.98118 -379.98118 -3.5200839e-06 -7.3395368e-06 -9.2439653e-07 -2.2963184e-06 -379.98118 0 1212300 -379.98118 -379.98118 8.2044433e-09 1.1788431e-08 4.0372156e-09 8.7876829e-09 -379.98118 0 1212370 -379.98118 -379.98118 7.9384424e-10 2.1631818e-08 -2.2935854e-09 -1.69567e-08 -379.98118 0 Loop time of 0.947397 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.980733321 -379.981181268 -379.981181268 Force two-norm initial, final = 0.290596 2.64093e-11 Force max component initial, final = 0.205569 1.88935e-11 Final line search alpha, max atom move = 1 1.88935e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81403 | 0.81403 | 0.81403 | 0.0 | 85.92 Neigh | 0.019211 | 0.019211 | 0.019211 | 0.0 | 2.03 Comm | 0.026631 | 0.026631 | 0.026631 | 0.0 | 2.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.08646 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212370 -380.04072 -380.04072 -111.3274 127.69399 -81.635458 -380.04073 -380.04072 0 1212400 -380.04168 -380.04168 -9.8569999 -15.761153 -4.4110626 -9.3987843 -380.04168 0 1212500 -380.04176 -380.04176 -0.87629073 -2.3646729 0.85096831 -1.1151677 -380.04176 0 1212600 -380.04176 -380.04176 0.10164102 0.26448333 0.12603641 -0.085596684 -380.04176 0 1212700 -380.04176 -380.04176 0.12285805 0.1245003 0.15896256 0.08511129 -380.04176 0 1212800 -380.04176 -380.04176 0.00046436812 0.010950323 -0.0096203817 6.316304e-05 -380.04176 0 1212900 -380.04176 -380.04176 1.3639991e-05 2.2072131e-05 1.3629771e-05 5.218072e-06 -380.04176 0 1213000 -380.04176 -380.04176 6.3020658e-07 1.9881077e-06 2.1489225e-06 -2.2464105e-06 -380.04176 0 1213100 -380.04176 -380.04176 -4.4131095e-10 2.5258112e-09 1.2892719e-09 -5.1390159e-09 -380.04176 0 1213200 -380.04176 -380.04176 5.8305796e-09 2.1779135e-09 2.9440343e-09 1.2369791e-08 -380.04176 0 1213224 -380.04176 -380.04176 4.9165595e-09 -3.6956452e-10 1.0648577e-08 4.4706661e-09 -380.04176 0 Loop time of 1.07063 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.040718296 -380.041757953 -380.041757953 Force two-norm initial, final = 0.370901 1.05435e-11 Force max component initial, final = 0.33197 9.30001e-12 Final line search alpha, max atom move = 1 9.30001e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90006 | 0.90006 | 0.90006 | 0.0 | 84.07 Neigh | 0.040886 | 0.040886 | 0.040886 | 0.0 | 3.82 Comm | 0.030921 | 0.030921 | 0.030921 | 0.0 | 2.89 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.09 Other | | 0.09754 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213224 -380.11851 -380.11851 -90.521914 221.86622 -75.537025 -417.89493 -380.11851 0 1213300 -380.11963 -380.11963 0.032857472 -18.028787 4.1491088 13.97825 -380.11963 0 1213400 -380.11967 -380.11967 9.9862438 10.13898 10.734742 9.0850097 -380.11967 0 1213500 -380.11968 -380.11968 -1.0209067 -0.35236336 0.59569922 -3.3060559 -380.11968 0 1213600 -380.11968 -380.11968 0.35181188 0.45852255 0.211486 0.3854271 -380.11968 0 1213700 -380.11968 -380.11968 0.0088713701 0.016876994 -0.0081183946 0.017855511 -380.11968 0 1213800 -380.11968 -380.11968 6.8056405e-06 3.9520044e-05 -8.3247275e-06 -1.0778395e-05 -380.11968 0 1213900 -380.11968 -380.11968 5.5604364e-07 7.3139409e-07 3.3902995e-07 5.977069e-07 -380.11968 0 1214000 -380.11968 -380.11968 5.6448851e-09 -1.4664099e-08 4.5859228e-09 2.7012832e-08 -380.11968 0 1214046 -380.11968 -380.11968 1.8715391e-09 5.0239851e-09 6.0671744e-09 -5.4765421e-09 -380.11968 0 Loop time of 1.00929 on 1 procs for 822 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 = -380.118513683 -380.119676208 -380.119676208 Force two-norm initial, final = 0.431448 1.18955e-11 Force max component initial, final = 0.364975 5.29819e-12 Final line search alpha, max atom move = 1 5.29819e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84201 | 0.84201 | 0.84201 | 0.0 | 83.43 Neigh | 0.04626 | 0.04626 | 0.04626 | 0.0 | 4.58 Comm | 0.029641 | 0.029641 | 0.029641 | 0.0 | 2.94 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.09 Other | | 0.09027 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214046 -380.20424 -380.20424 6.1928506 420.40967 -73.959227 -327.87189 -380.20424 0 1214100 -380.20491 -380.20491 -24.109125 -12.1919 -21.784041 -38.351435 -380.20491 0 1214200 -380.20494 -380.20494 -0.34027592 -0.17995159 -0.45300556 -0.38787061 -380.20494 0 1214300 -380.20494 -380.20494 0.00081811098 0.13201276 0.030076209 -0.15963464 -380.20494 0 1214400 -380.20494 -380.20494 -7.8537916e-06 0.00034824467 -5.7129735e-05 -0.00031467631 -380.20494 0 1214500 -380.20494 -380.20494 2.0639875e-06 1.7891736e-06 2.2260045e-06 2.1767844e-06 -380.20494 0 1214600 -380.20494 -380.20494 6.2737541e-09 6.9630442e-09 5.905083e-09 5.953135e-09 -380.20494 0 1214643 -380.20494 -380.20494 -8.2502135e-09 -6.1690068e-09 -6.3268348e-09 -1.2254799e-08 -380.20494 0 Loop time of 0.757209 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.204242004 -380.204942879 -380.204942879 Force two-norm initial, final = 0.476962 1.38215e-11 Force max component initial, final = 0.367118 1.07034e-11 Final line search alpha, max atom move = 1 1.07034e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62869 | 0.62869 | 0.62869 | 0.0 | 83.03 Neigh | 0.037454 | 0.037454 | 0.037454 | 0.0 | 4.95 Comm | 0.022308 | 0.022308 | 0.022308 | 0.0 | 2.95 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.06792 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1214643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214643 -380.28615 -380.28615 75.250842 507.38772 -106.73155 -174.90365 -380.28615 0 1214700 -380.28639 -380.28639 14.652697 30.476636 2.4202531 11.061201 -380.28639 0 1214800 -380.28639 -380.28639 -0.074036042 -0.093825149 -1.8232356 1.6949526 -380.28639 0 1214900 -380.28639 -380.28639 0.21117606 0.36756713 0.23748152 0.028479542 -380.28639 0 1215000 -380.28639 -380.28639 4.8953902e-05 -0.0010755622 0.00015588422 0.0010665397 -380.28639 0 1215030 -380.28639 -380.28639 -1.6209728e-05 -4.0882383e-05 -5.5263182e-06 -2.2204812e-06 -380.28639 0 Loop time of 0.467927 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.286145503 -380.286392199 -380.286392199 Force two-norm initial, final = 0.479619 1.06086e-06 Force max component initial, final = 0.443051 2.78138e-07 Final line search alpha, max atom move = 1 2.78138e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38709 | 0.38709 | 0.38709 | 0.0 | 82.72 Neigh | 0.0254 | 0.0254 | 0.0254 | 0.0 | 5.43 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 2.94 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.04113 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215030 -380.35505 -380.35505 115.07954 528.27018 -156.45182 -26.57974 -380.35505 0 1215100 -380.35515 -380.35515 0.43581932 2.4945289 -0.44780386 -0.73926712 -380.35515 0 1215200 -380.35515 -380.35515 0.52413307 0.69028116 0.36854272 0.51357532 -380.35515 0 1215300 -380.35515 -380.35515 0.29330264 0.15195411 0.35045807 0.37749572 -380.35515 0 1215400 -380.35515 -380.35515 0.0032759648 -0.0056847457 0.0036361896 0.011876451 -380.35515 0 1215430 -380.35515 -380.35515 -0.054604585 -0.094500054 -0.14742374 0.078110037 -380.35515 0 Loop time of 0.463313 on 1 procs for 400 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.355050515 -380.355152286 -380.355152286 Force two-norm initial, final = 0.481763 0.000169847 Force max component initial, final = 0.461301 0.00012877 Final line search alpha, max atom move = 1 0.00012877 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40153 | 0.40153 | 0.40153 | 0.0 | 86.67 Neigh | 0.0050559 | 0.0050559 | 0.0050559 | 0.0 | 1.09 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 2.77 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.10 Other | | 0.04335 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1215430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215430 -380.40467 -380.40467 107.76396 485.30948 -224.38005 62.362441 -380.40467 0 1215500 -380.40479 -380.40479 0.065217596 -0.22284218 -0.63068624 1.0491812 -380.40479 0 1215600 -380.40479 -380.40479 0.25724218 0.54172514 0.48631765 -0.25631625 -380.40479 0 1215700 -380.40479 -380.40479 -0.045563601 -0.098320142 -0.070431255 0.032060594 -380.40479 0 1215754 -380.40479 -380.40479 0.078765089 0.11690948 0.109975 0.0094107891 -380.40479 0 Loop time of 0.38725 on 1 procs for 324 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404673492 -380.404786155 -380.404786155 Force two-norm initial, final = 0.470414 0.000147297 Force max component initial, final = 0.423819 0.000102073 Final line search alpha, max atom move = 1 0.000102073 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33553 | 0.33553 | 0.33553 | 0.0 | 86.64 Neigh | 0.0036988 | 0.0036988 | 0.0036988 | 0.0 | 0.96 Comm | 0.010876 | 0.010876 | 0.010876 | 0.0 | 2.81 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.10 Other | | 0.03668 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215754 -380.43158 -380.43158 70.53284 388.51009 -273.9617 97.050124 -380.43158 0 1215800 -380.43169 -380.43169 -0.77915512 -4.0817623 2.6112281 -0.8669312 -380.43169 0 1215900 -380.43169 -380.43169 0.25888138 0.55641795 0.41110535 -0.19087917 -380.43169 0 1216000 -380.43169 -380.43169 -0.0093832833 -0.015387221 0.0012462544 -0.014008883 -380.43169 0 1216100 -380.43169 -380.43169 -0.0034943281 -0.007214145 -0.006063208 0.0027943687 -380.43169 0 1216200 -380.43169 -380.43169 -7.2864934e-07 -3.0416242e-06 1.1408399e-06 -2.8516371e-07 -380.43169 0 1216300 -380.43169 -380.43169 -6.2390839e-09 -7.4354541e-09 -3.7177777e-09 -7.5640199e-09 -380.43169 0 1216400 -380.43169 -380.43169 -3.9498153e-09 -2.6472181e-09 -3.1095962e-09 -6.0926317e-09 -380.43169 0 1216500 -380.43169 -380.43169 4.9884027e-10 1.2413675e-09 -3.9890485e-09 4.2442018e-09 -380.43169 0 1216536 -380.43169 -380.43169 1.1674373e-09 -7.0626598e-11 1.5580861e-09 2.0148524e-09 -380.43169 0 Loop time of 0.932635 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.431575853 -380.431692854 -380.431692854 Force two-norm initial, final = 0.424275 2.44846e-12 Force max component initial, final = 0.339311 1.75973e-12 Final line search alpha, max atom move = 1 1.75973e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80907 | 0.80907 | 0.80907 | 0.0 | 86.75 Neigh | 0.0074046 | 0.0074046 | 0.0074046 | 0.0 | 0.79 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 2.80 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.10 Other | | 0.08892 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1216536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216536 -380.4355 -380.4355 47.031632 288.64593 -261.95905 114.40801 -380.4355 0 1216600 -380.43561 -380.43561 13.348513 9.9072594 12.839819 17.29846 -380.43561 0 1216700 -380.43562 -380.43562 -0.77302179 -0.62589624 -0.27746093 -1.4157082 -380.43562 0 1216800 -380.43562 -380.43562 -0.047626874 0.20952562 -0.24690516 -0.10550109 -380.43562 0 1216900 -380.43562 -380.43562 -0.015577195 -0.17101689 -0.066004957 0.19029026 -380.43562 0 1217000 -380.43562 -380.43562 -0.0013764983 -0.0029672112 0.00083064925 -0.001992933 -380.43562 0 1217100 -380.43562 -380.43562 -9.3439757e-06 -2.381019e-05 -1.7260975e-05 1.3039237e-05 -380.43562 0 1217200 -380.43562 -380.43562 -2.3660472e-08 -1.1017884e-08 -3.4804876e-08 -2.5158657e-08 -380.43562 0 1217296 -380.43562 -380.43562 2.2012206e-09 1.4996105e-11 1.5165614e-10 6.4370096e-09 -380.43562 0 Loop time of 0.909417 on 1 procs for 760 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 = -380.435501732 -380.435615868 -380.435615868 Force two-norm initial, final = 0.355622 6.58003e-12 Force max component initial, final = 0.252108 5.62209e-12 Final line search alpha, max atom move = 1 5.62209e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78366 | 0.78366 | 0.78366 | 0.0 | 86.17 Neigh | 0.013233 | 0.013233 | 0.013233 | 0.0 | 1.46 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 2.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.10 Other | | 0.08563 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1217296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217296 -380.41801 -380.41801 30.439581 168.77921 -215.07841 137.61793 -380.41801 0 1217300 -380.41809 -380.41809 -55.92007 -63.528244 -90.906081 -13.325885 -380.41809 0 1217400 -380.41813 -380.41813 -0.073674502 -0.10642396 -0.2258657 0.11126615 -380.41813 0 1217500 -380.41813 -380.41813 -0.0032493674 0.0041941637 0.012541079 -0.026483345 -380.41813 0 1217600 -380.41813 -380.41813 0.026574058 0.026452925 0.035586484 0.017682766 -380.41813 0 1217700 -380.41813 -380.41813 4.7285134e-06 -9.9129564e-06 -1.035393e-06 2.513389e-05 -380.41813 0 1217800 -380.41813 -380.41813 -2.7795532e-08 5.1825997e-07 -1.0723165e-07 -4.9441491e-07 -380.41813 0 1217870 -380.41813 -380.41813 -8.4567267e-10 -1.6381223e-09 2.3841208e-09 -3.2830166e-09 -380.41813 0 Loop time of 0.690998 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.418013608 -380.418133412 -380.418133412 Force two-norm initial, final = 0.268818 5.0531e-12 Force max component initial, final = 0.187862 2.86744e-12 Final line search alpha, max atom move = 1 2.86744e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58531 | 0.58531 | 0.58531 | 0.0 | 84.71 Neigh | 0.019862 | 0.019862 | 0.019862 | 0.0 | 2.87 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 2.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.06477 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1217870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217870 -380.38094 -380.38094 22.45941 47.175535 -153.75565 173.95835 -380.38094 0 1217900 -380.38107 -380.38107 1.4166311 5.1747733 -4.3816105 3.4567305 -380.38107 0 1218000 -380.38108 -380.38108 0.13652347 3.9967261 0.47888182 -4.0660375 -380.38108 0 1218100 -380.38108 -380.38108 -0.17580032 0.0018679653 -0.61143099 0.082162076 -380.38108 0 1218200 -380.38108 -380.38108 -0.43187004 -0.3333961 -0.41693608 -0.54527795 -380.38108 0 1218242 -380.38108 -380.38108 0.075977735 0.065062909 0.078576114 0.084294183 -380.38108 0 Loop time of 0.450833 on 1 procs for 372 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 = -380.380939331 -380.381084317 -380.381084317 Force two-norm initial, final = 0.209585 0.000116233 Force max component initial, final = 0.151952 7.36251e-05 Final line search alpha, max atom move = 1 7.36251e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37587 | 0.37587 | 0.37587 | 0.0 | 83.37 Neigh | 0.019642 | 0.019642 | 0.019642 | 0.0 | 4.36 Comm | 0.013478 | 0.013478 | 0.013478 | 0.0 | 2.99 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.10 Other | | 0.04131 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218242 -380.32587 -380.32587 10.689889 -79.84295 -89.680447 201.59307 -380.32587 0 1218300 -380.32603 -380.32603 -9.9825315 -10.325223 -7.826703 -11.795669 -380.32603 0 1218400 -380.32604 -380.32604 0.74416782 -0.86473352 2.7131075 0.38412947 -380.32604 0 1218500 -380.32604 -380.32604 -0.038728589 -0.0060233482 -0.15467263 0.044510206 -380.32604 0 1218600 -380.32604 -380.32604 -0.20344728 -0.25459911 -0.19380566 -0.16193707 -380.32604 0 1218700 -380.32604 -380.32604 9.538501e-05 -0.00044955969 0.00025697278 0.00047874194 -380.32604 0 1218800 -380.32604 -380.32604 9.4684571e-08 5.7046807e-07 -6.3770193e-07 3.5128757e-07 -380.32604 0 1218878 -380.32604 -380.32604 1.965259e-09 2.8734601e-09 2.7218052e-09 3.0051178e-10 -380.32604 0 Loop time of 0.74349 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.325869425 -380.326036817 -380.326036817 Force two-norm initial, final = 0.208289 6.7838e-12 Force max component initial, final = 0.176098 2.51029e-12 Final line search alpha, max atom move = 1 2.51029e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63484 | 0.63484 | 0.63484 | 0.0 | 85.39 Neigh | 0.017347 | 0.017347 | 0.017347 | 0.0 | 2.33 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 2.88 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.06903 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218878 -380.2537 -380.2537 2.9192291 -189.01596 -31.674976 229.44862 -380.2537 0 1218900 -380.2539 -380.2539 -1.1736215 3.5158898 -1.9551988 -5.0815555 -380.2539 0 1219000 -380.25392 -380.25392 -1.1465232 -1.7884051 -0.94952689 -0.70163769 -380.25392 0 1219100 -380.25392 -380.25392 0.8838502 0.34982649 1.218931 1.0827931 -380.25392 0 1219200 -380.25392 -380.25392 0.00085408829 -0.0036958482 0.0019858849 0.0042722282 -380.25392 0 1219300 -380.25392 -380.25392 -8.3962076e-07 2.3156512e-05 -2.7739156e-05 2.0637819e-06 -380.25392 0 1219350 -380.25392 -380.25392 -1.4185169e-08 2.7070025e-07 3.0976155e-07 -6.2301731e-07 -380.25392 0 Loop time of 0.578302 on 1 procs for 472 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 = -380.253703848 -380.253920599 -380.253920599 Force two-norm initial, final = 0.264874 6.80257e-10 Force max component initial, final = 0.200436 5.44175e-10 Final line search alpha, max atom move = 1 5.44175e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49231 | 0.49231 | 0.49231 | 0.0 | 85.13 Neigh | 0.015185 | 0.015185 | 0.015185 | 0.0 | 2.63 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 2.86 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.10 Other | | 0.05359 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1219350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219350 -380.16495 -380.16495 8.1146675 -272.18701 13.426776 283.10424 -380.16495 0 1219400 -380.16531 -380.16531 -38.322218 -49.048662 -43.625566 -22.292425 -380.16531 0 1219500 -380.16532 -380.16532 0.039439155 0.21275861 0.037253197 -0.13169434 -380.16532 0 1219600 -380.16532 -380.16532 0.02397982 0.090224986 -0.12211621 0.10383068 -380.16532 0 1219700 -380.16532 -380.16532 0.049320799 0.051994952 0.057470095 0.038497348 -380.16532 0 1219800 -380.16532 -380.16532 1.0430973e-05 -0.00025847552 0.00030230979 -1.2541349e-05 -380.16532 0 1219900 -380.16532 -380.16532 1.3371036e-07 -1.9030814e-06 1.9862238e-06 3.1798872e-07 -380.16532 0 1220000 -380.16532 -380.16532 -1.72524e-08 -1.7366076e-08 -6.0644807e-09 -2.8326644e-08 -380.16532 0 1220028 -380.16532 -380.16532 1.9536518e-09 -1.6521809e-09 6.7561156e-09 7.5702055e-10 -380.16532 0 Loop time of 0.800326 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.164945945 -380.165324247 -380.165324247 Force two-norm initial, final = 0.348947 6.82301e-12 Force max component initial, final = 0.247312 5.90168e-12 Final line search alpha, max atom move = 1 5.90168e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68166 | 0.68166 | 0.68166 | 0.0 | 85.17 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 2.50 Comm | 0.023292 | 0.023292 | 0.023292 | 0.0 | 2.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.10 Other | | 0.07445 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220028 -380.0609 -380.0609 8.4390774 -372.61424 32.850352 365.08112 -380.0609 0 1220100 -380.06165 -380.06165 -0.68511273 -1.4669011 0.72397513 -1.3124122 -380.06165 0 1220200 -380.06166 -380.06166 -0.55963493 -0.66658468 0.27702709 -1.2893472 -380.06166 0 1220300 -380.06166 -380.06166 -0.43565597 -0.42999121 -0.210778 -0.6661987 -380.06166 0 1220400 -380.06166 -380.06166 -0.81460805 -0.9368826 -1.120716 -0.38622555 -380.06166 0 1220500 -380.06166 -380.06166 0.033799322 0.33399866 -0.28363426 0.051033565 -380.06166 0 1220600 -380.06166 -380.06166 0.012941612 -0.070982726 0.10537532 0.0044322426 -380.06166 0 1220700 -380.06166 -380.06166 0.00029488762 0.0039210142 -0.0030745986 3.824719e-05 -380.06166 0 1220800 -380.06166 -380.06166 7.3451138e-08 1.1504218e-06 -9.5011508e-07 2.0046695e-08 -380.06166 0 1220900 -380.06166 -380.06166 -1.0615601e-10 -6.9549344e-09 -3.2264811e-09 9.8629475e-09 -380.06166 0 1220910 -380.06166 -380.06166 3.5453701e-09 1.547926e-09 2.4020357e-09 6.6861485e-09 -380.06166 0 Loop time of 1.0636 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.060897165 -380.061655715 -380.061655715 Force two-norm initial, final = 0.465922 8.10709e-12 Force max component initial, final = 0.325511 5.83993e-12 Final line search alpha, max atom move = 1 5.83993e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90488 | 0.90488 | 0.90488 | 0.0 | 85.08 Neigh | 0.028863 | 0.028863 | 0.028863 | 0.0 | 2.71 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 2.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.10 Other | | 0.09798 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1220910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220910 -380.12357 -380.12357 16.778035 3.5195191 280.67024 -233.85565 -380.12357 0 1221000 -380.12387 -380.12387 0.97406342 3.5656689 1.2588466 -1.9023252 -380.12387 0 1221100 -380.12387 -380.12387 -0.26044962 -0.52159584 -0.18765729 -0.072095722 -380.12387 0 1221200 -380.12387 -380.12387 0.035286655 0.054670228 0.062174133 -0.010984395 -380.12387 0 1221300 -380.12387 -380.12387 -0.0053419246 -0.006540856 -0.0044019058 -0.0050830121 -380.12387 0 1221400 -380.12387 -380.12387 1.5198543e-06 1.6205901e-05 -6.7527821e-06 -4.8935557e-06 -380.12387 0 1221500 -380.12387 -380.12387 -6.6374418e-08 -3.7541786e-08 -6.8889331e-08 -9.2692136e-08 -380.12387 0 1221583 -380.12387 -380.12387 -9.288171e-10 1.2476857e-08 -2.1954913e-09 -1.3067817e-08 -380.12387 0 Loop time of 0.803543 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123567232 -380.123870514 -380.123870514 Force two-norm initial, final = 0.324435 1.89702e-11 Force max component initial, final = 0.245196 1.14177e-11 Final line search alpha, max atom move = 1 1.14177e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6869 | 0.6869 | 0.6869 | 0.0 | 85.48 Neigh | 0.018262 | 0.018262 | 0.018262 | 0.0 | 2.27 Comm | 0.022966 | 0.022966 | 0.022966 | 0.0 | 2.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.10 Other | | 0.0745 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 37 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 : 1221583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221583 -380.01698 -380.01698 13.949526 -440.21666 74.748224 407.31702 -380.01698 0 1221600 -380.01785 -380.01785 6.7851416 -17.926577 -1.7019756 39.983978 -380.01785 0 1221700 -380.01796 -380.01796 14.760015 8.5549086 21.270033 14.455105 -380.01796 0 1221800 -380.01797 -380.01797 4.4029421 2.1062373 4.4294713 6.6731176 -380.01797 0 1221900 -380.01797 -380.01797 0.20666217 0.26710844 0.40377109 -0.050893036 -380.01797 0 1222000 -380.01797 -380.01797 0.0011046799 0.0011239058 0.0010503453 0.0011397885 -380.01797 0 1222100 -380.01797 -380.01797 -2.253877e-06 -2.5363967e-06 -1.5592404e-06 -2.665994e-06 -380.01797 0 1222200 -380.01797 -380.01797 1.0350887e-08 4.8006542e-09 1.2509167e-08 1.3742839e-08 -380.01797 0 1222210 -380.01797 -380.01797 1.2421731e-08 4.0700605e-09 1.0626108e-08 2.2569023e-08 -380.01797 0 Loop time of 0.753301 on 1 procs for 627 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 = -380.016982212 -380.017968632 -380.017968632 Force two-norm initial, final = 0.538546 2.25422e-11 Force max component initial, final = 0.384579 1.97129e-11 Final line search alpha, max atom move = 1 1.97129e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62708 | 0.62708 | 0.62708 | 0.0 | 83.24 Neigh | 0.035861 | 0.035861 | 0.035861 | 0.0 | 4.76 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 2.95 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.06723 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222210 -379.90309 -379.90309 38.429873 -412.70369 66.897233 461.09607 -379.90309 0 1222300 -379.90451 -379.90451 3.1684242 2.9534198 -10.64589 17.197743 -379.90451 0 1222400 -379.90453 -379.90453 0.074208299 -0.51434868 0.36594258 0.371031 -379.90453 0 1222500 -379.90453 -379.90453 0.0005485666 -0.0051201189 -0.0021893195 0.0089551383 -379.90453 0 1222600 -379.90453 -379.90453 -6.453563e-08 -8.8345407e-06 -8.9788196e-06 1.7619753e-05 -379.90453 0 1222614 -379.90453 -379.90453 -0.00017985502 -0.0001807591 -0.00017634309 -0.00018246287 -379.90453 0 Loop time of 0.51747 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.903089227 -379.904525265 -379.904525265 Force two-norm initial, final = 0.559179 2.72391e-07 Force max component initial, final = 0.40283 1.59379e-07 Final line search alpha, max atom move = 1 1.59379e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41164 | 0.41164 | 0.41164 | 0.0 | 79.55 Neigh | 0.044034 | 0.044034 | 0.044034 | 0.0 | 8.51 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 3.10 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.04518 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1222614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222614 -379.79178 -379.79178 85.199841 -281.7214 54.599153 482.72177 -379.79178 0 1222700 -379.79348 -379.79348 -7.5794317 -10.600352 -26.424839 14.286896 -379.79348 0 1222800 -379.79348 -379.79348 -0.46794573 2.4511929 -1.6543163 -2.2007137 -379.79348 0 1222900 -379.79348 -379.79348 -0.0016919019 -1.2160907 0.24454775 0.96646723 -379.79348 0 1223000 -379.79349 -379.79349 0.067408795 -0.1772854 0.44178149 -0.062269712 -379.79349 0 1223100 -379.79349 -379.79349 0.0054024541 0.0087950352 -0.0047130087 0.012125336 -379.79349 0 1223200 -379.79349 -379.79349 -0.00057220325 -7.2734132e-05 -0.00090776196 -0.00073611367 -379.79349 0 1223300 -379.79349 -379.79349 0.00019251289 0.00012809546 0.0001916174 0.00025782582 -379.79349 0 1223400 -379.79349 -379.79349 2.8456016e-07 2.9392514e-07 3.4329256e-07 2.1646278e-07 -379.79349 0 1223500 -379.79349 -379.79349 2.3703893e-09 1.2183296e-08 -4.6213098e-09 -4.5081836e-10 -379.79349 0 1223525 -379.79349 -379.79349 4.9599185e-09 4.5774375e-09 4.33086e-09 5.971458e-09 -379.79349 0 Loop time of 1.09814 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.791783653 -379.79348506 -379.79348506 Force two-norm initial, final = 0.510477 7.74044e-12 Force max component initial, final = 0.42175 5.21664e-12 Final line search alpha, max atom move = 1 5.21664e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93684 | 0.93684 | 0.93684 | 0.0 | 85.31 Neigh | 0.027096 | 0.027096 | 0.027096 | 0.0 | 2.47 Comm | 0.03158 | 0.03158 | 0.03158 | 0.0 | 2.88 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.10 Other | | 0.1013 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1223525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223525 -379.69348 -379.69348 113.48599 -165.13296 38.342165 467.24875 -379.69348 0 1223600 -379.6951 -379.6951 5.6592258 -2.9079821 1.6164536 18.269206 -379.6951 0 1223700 -379.6951 -379.6951 0.40067913 0.56835717 0.0087320466 0.62494819 -379.6951 0 1223800 -379.6951 -379.6951 -0.088138685 -0.3649681 -0.011847188 0.11239923 -379.6951 0 1223878 -379.6951 -379.6951 0.00037622288 0.010969123 -0.022758556 0.012918102 -379.6951 0 Loop time of 0.442455 on 1 procs for 353 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 = -379.693481879 -379.695100118 -379.695100118 Force two-norm initial, final = 0.454283 2.57493e-05 Force max component initial, final = 0.408282 1.98892e-05 Final line search alpha, max atom move = 1 1.98892e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35326 | 0.35326 | 0.35326 | 0.0 | 79.84 Neigh | 0.037353 | 0.037353 | 0.037353 | 0.0 | 8.44 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 3.11 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.09 Other | | 0.0376 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1223878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223878 -379.61471 -379.61471 78.693098 -199.51006 36.030349 399.559 -379.61471 0 1223900 -379.61574 -379.61574 -10.425286 -4.2566024 -0.45238088 -26.566874 -379.61574 0 1224000 -379.61581 -379.61581 11.686082 11.010977 6.948982 17.098287 -379.61581 0 1224100 -379.61581 -379.61581 -0.51230496 -1.0105742 0.83913574 -1.3654764 -379.61581 0 1224200 -379.61581 -379.61581 0.4402115 -0.24896836 1.7500809 -0.18047803 -379.61581 0 1224300 -379.61581 -379.61581 -0.30421534 -0.32335124 -0.23869536 -0.35059942 -379.61581 0 1224400 -379.61581 -379.61581 -4.6660881e-05 -0.00042670981 -0.00025866186 0.00054538903 -379.61581 0 1224500 -379.61581 -379.61581 1.9022564e-05 1.4380455e-05 1.9068793e-05 2.3618444e-05 -379.61581 0 1224584 -379.61581 -379.61581 1.9377089e-07 7.9128541e-08 -2.8362677e-07 7.858109e-07 -379.61581 0 Loop time of 0.847683 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.614707179 -379.615812967 -379.615812967 Force two-norm initial, final = 0.405269 7.5304e-10 Force max component initial, final = 0.349193 6.86703e-10 Final line search alpha, max atom move = 1 6.86703e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71117 | 0.71117 | 0.71117 | 0.0 | 83.90 Neigh | 0.035509 | 0.035509 | 0.035509 | 0.0 | 4.19 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 2.91 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.07532 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1224584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224584 -379.55621 -379.55621 4.6460797 -323.4369 37.202247 300.17289 -379.55621 0 1224600 -379.55667 -379.55667 -15.635053 -35.593438 -3.3500433 -7.9616765 -379.55667 0 1224700 -379.55673 -379.55673 0.17831723 -9.842851 0.37005554 10.007747 -379.55673 0 1224800 -379.55674 -379.55674 -0.081338857 -0.11411013 -0.13602739 0.0061209508 -379.55674 0 1224900 -379.55674 -379.55674 -0.014350865 0.002837777 0.036612851 -0.082503224 -379.55674 0 1225000 -379.55674 -379.55674 0.00056335531 0.0013688072 -0.00035877261 0.00068003133 -379.55674 0 1225100 -379.55674 -379.55674 -2.7431676e-08 1.3382577e-08 -1.0346798e-08 -8.5330806e-08 -379.55674 0 1225200 -379.55674 -379.55674 2.0418512e-08 2.1558996e-08 1.5421675e-08 2.4274864e-08 -379.55674 0 1225204 -379.55674 -379.55674 5.9017496e-09 6.6896706e-09 9.2660254e-09 1.7495527e-09 -379.55674 0 Loop time of 0.764534 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.55620941 -379.556738922 -379.556738922 Force two-norm initial, final = 0.392384 1.13261e-11 Force max component initial, final = 0.282706 8.09917e-12 Final line search alpha, max atom move = 1 8.09917e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63923 | 0.63923 | 0.63923 | 0.0 | 83.61 Neigh | 0.034032 | 0.034032 | 0.034032 | 0.0 | 4.45 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 2.91 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.09 Other | | 0.06812 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1225204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225204 -379.51894 -379.51894 14.015943 -239.11105 35.818411 245.34047 -379.51894 0 1225300 -379.5192 -379.5192 2.1722479 3.0127134 1.3103847 2.1936456 -379.5192 0 1225400 -379.51921 -379.51921 -0.64411398 0.46523127 -0.64436339 -1.7532098 -379.51921 0 1225500 -379.51921 -379.51921 -0.19614416 -0.393468 -1.0915861 0.89662163 -379.51921 0 1225600 -379.51921 -379.51921 0.22074294 0.71448274 0.37374391 -0.42599783 -379.51921 0 1225677 -379.51921 -379.51921 -0.00153717 0.0057939022 -0.0045885585 -0.0058168536 -379.51921 0 Loop time of 0.586872 on 1 procs for 473 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518940864 -379.519205933 -379.519205933 Force two-norm initial, final = 0.303559 8.39799e-06 Force max component initial, final = 0.214459 5.08418e-06 Final line search alpha, max atom move = 1 5.08418e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49495 | 0.49495 | 0.49495 | 0.0 | 84.34 Neigh | 0.02139 | 0.02139 | 0.02139 | 0.0 | 3.64 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 2.88 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.05296 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225677 -379.50586 -379.50586 63.19588 -39.560853 26.716539 202.43195 -379.50586 0 1225700 -379.50596 -379.50596 9.0817973 10.2633 10.024594 6.9574976 -379.50596 0 1225800 -379.50598 -379.50598 -0.35306817 -0.12248311 -0.50510466 -0.43161673 -379.50598 0 1225900 -379.50598 -379.50598 -0.35401834 -0.39755839 -0.68441939 0.019922749 -379.50598 0 1226000 -379.50598 -379.50598 -0.023275585 -0.012030575 -0.033591077 -0.024205103 -379.50598 0 1226100 -379.50598 -379.50598 -0.00063298885 -0.016547499 0.012972153 0.0016763789 -379.50598 0 1226200 -379.50598 -379.50598 -2.0385264e-06 -4.7767415e-06 2.2977081e-07 -1.5686084e-06 -379.50598 0 1226300 -379.50598 -379.50598 -4.5822719e-08 -9.9910198e-08 -3.8879027e-08 1.3210684e-09 -379.50598 0 1226400 -379.50598 -379.50598 3.3734266e-08 1.0439765e-08 4.2449139e-08 4.8313895e-08 -379.50598 0 1226500 -379.50598 -379.50598 1.7632998e-09 7.8275984e-09 -4.3691185e-09 1.8314197e-09 -379.50598 0 1226528 -379.50598 -379.50598 2.5584096e-09 2.505465e-09 3.3671154e-09 1.8026483e-09 -379.50598 0 Loop time of 1.02762 on 1 procs for 851 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 = -379.505856768 -379.505978362 -379.505978362 Force two-norm initial, final = 0.183123 4.54113e-12 Force max component initial, final = 0.176963 2.94373e-12 Final line search alpha, max atom move = 1 2.94373e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8919 | 0.8919 | 0.8919 | 0.0 | 86.79 Neigh | 0.010225 | 0.010225 | 0.010225 | 0.0 | 1.00 Comm | 0.028522 | 0.028522 | 0.028522 | 0.0 | 2.78 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.10 Other | | 0.09574 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226528 -379.51829 -379.51829 102.60569 161.52052 15.209782 131.08676 -379.51829 0 1226600 -379.51833 -379.51833 6.8693187 3.5251841 12.088107 4.9946654 -379.51833 0 1226700 -379.51833 -379.51833 -0.50785816 -1.6825776 0.85678123 -0.69777811 -379.51833 0 1226800 -379.51833 -379.51833 1.3903144 2.0384488 0.4927869 1.6397075 -379.51833 0 1226900 -379.51833 -379.51833 1.2823687 1.1840855 1.1159752 1.5470455 -379.51833 0 1227000 -379.51833 -379.51833 0.008538089 0.0056278115 0.0099538495 0.010032606 -379.51833 0 1227100 -379.51833 -379.51833 4.5207257e-05 7.0198639e-05 2.7335105e-05 3.8088026e-05 -379.51833 0 1227133 -379.51833 -379.51833 -1.7766629e-06 -1.7353049e-06 1.6901576e-06 -5.2848414e-06 -379.51833 0 Loop time of 0.728729 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518287048 -379.518331731 -379.518331731 Force two-norm initial, final = 0.183131 1.99301e-08 Force max component initial, final = 0.14121 5.51671e-09 Final line search alpha, max atom move = 1 5.51671e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63183 | 0.63183 | 0.63183 | 0.0 | 86.70 Neigh | 0.0088763 | 0.0088763 | 0.0088763 | 0.0 | 1.22 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 2.76 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06701 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1227133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227133 -379.55529 -379.55529 93.495942 274.79709 7.286231 -1.595492 -379.55529 0 1227200 -379.55541 -379.55541 1.0439676 -5.1284967 2.7332457 5.5271538 -379.55541 0 1227300 -379.55541 -379.55541 2.0534615 4.5558537 -0.02670912 1.6312399 -379.55541 0 1227400 -379.55542 -379.55542 2.0729556 2.6490734 2.0652047 1.5045886 -379.55542 0 1227484 -379.55542 -379.55542 0.15017074 0.12363769 0.13249359 0.19438095 -379.55542 0 Loop time of 0.431474 on 1 procs for 351 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.555285646 -379.555415868 -379.555415868 Force two-norm initial, final = 0.243354 0.000327132 Force max component initial, final = 0.240262 0.000169966 Final line search alpha, max atom move = 1 0.000169966 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36787 | 0.36787 | 0.36787 | 0.0 | 85.26 Neigh | 0.011671 | 0.011671 | 0.011671 | 0.0 | 2.70 Comm | 0.012186 | 0.012186 | 0.012186 | 0.0 | 2.82 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.10 Other | | 0.03926 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1227484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227484 -379.61586 -379.61586 -12.185103 185.98743 -3.0551717 -219.48757 -379.61586 0 1227500 -379.61645 -379.61645 -7.1023282 -9.4751226 -24.759317 12.927455 -379.61645 0 1227600 -379.61662 -379.61662 2.7733336 1.1005419 5.4639018 1.755557 -379.61662 0 1227700 -379.61662 -379.61662 4.9833599 3.4303595 5.4941809 6.0255394 -379.61662 0 1227800 -379.61663 -379.61663 -1.5987615 -1.8940902 1.2047764 -4.1069707 -379.61663 0 1227900 -379.61663 -379.61663 1.2658474 0.62568 2.9496094 0.22225293 -379.61663 0 1228000 -379.61663 -379.61663 0.43546724 -0.20142513 0.65343594 0.85439092 -379.61663 0 1228100 -379.61663 -379.61663 0.24774867 -0.027501195 0.34499973 0.42574747 -379.61663 0 1228200 -379.61663 -379.61663 0.025813666 0.024931146 0.017034999 0.035474854 -379.61663 0 1228300 -379.61663 -379.61663 0.00037496984 -0.00092481054 0.0021285279 -7.8807874e-05 -379.61663 0 1228400 -379.61663 -379.61663 2.1864304e-05 0.00026985025 -3.1520597e-06 -0.00020110527 -379.61663 0 1228500 -379.61663 -379.61663 1.6711211e-05 2.0030597e-05 2.3868478e-05 6.2345586e-06 -379.61663 0 1228600 -379.61663 -379.61663 3.5554481e-08 -3.70238e-09 8.389299e-08 2.6472835e-08 -379.61663 0 1228663 -379.61663 -379.61663 -7.2804715e-09 -5.4529263e-09 1.1567111e-08 -2.7955599e-08 -379.61663 0 Loop time of 1.44661 on 1 procs for 1179 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.615864303 -379.616627844 -379.616627844 Force two-norm initial, final = 0.264404 2.82767e-11 Force max component initial, final = 0.191908 2.44445e-11 Final line search alpha, max atom move = 1 2.44445e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2444 | 1.2444 | 1.2444 | 0.0 | 86.02 Neigh | 0.029317 | 0.029317 | 0.029317 | 0.0 | 2.03 Comm | 0.040409 | 0.040409 | 0.040409 | 0.0 | 2.79 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.09 Other | | 0.1309 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228663 -379.70136 -379.70136 -138.08108 55.157468 -23.513545 -445.88716 -379.70136 0 1228700 -379.7032 -379.7032 -1.1285566 -3.4940988 20.593244 -20.484815 -379.7032 0 1228800 -379.70332 -379.70332 1.1726276 -1.2765005 2.351227 2.4431563 -379.70332 0 1228900 -379.70332 -379.70332 0.4267965 0.3002964 0.1304693 0.84962381 -379.70332 0 1229000 -379.70332 -379.70332 0.57501198 -0.44747932 0.78724021 1.3852751 -379.70332 0 1229100 -379.70332 -379.70332 -0.032383092 -0.14158853 0.11233508 -0.06789582 -379.70332 0 1229200 -379.70332 -379.70332 0.00028776883 3.3361132e-05 0.00049000245 0.00033994291 -379.70332 0 1229300 -379.70332 -379.70332 -1.3639278e-05 -1.2670751e-05 -1.5063474e-05 -1.318361e-05 -379.70332 0 1229400 -379.70332 -379.70332 9.7694447e-08 1.6595115e-07 2.7012332e-08 1.0011986e-07 -379.70332 0 1229494 -379.70332 -379.70332 2.3225533e-08 3.223503e-08 2.5455245e-08 1.1986323e-08 -379.70332 0 Loop time of 1.02106 on 1 procs for 831 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 = -379.701356294 -379.703316716 -379.703316716 Force two-norm initial, final = 0.413305 3.93723e-11 Force max component initial, final = 0.389807 2.8172e-11 Final line search alpha, max atom move = 1 2.8172e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86158 | 0.86158 | 0.86158 | 0.0 | 84.38 Neigh | 0.038466 | 0.038466 | 0.038466 | 0.0 | 3.77 Comm | 0.029259 | 0.029259 | 0.029259 | 0.0 | 2.87 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.10 Other | | 0.09057 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1229494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229494 -379.80979 -379.80979 -150.10628 148.4701 -50.165486 -548.62346 -379.80979 0 1229500 -379.81138 -379.81138 34.738195 24.629088 3.8723638 75.713133 -379.81138 0 1229600 -379.81227 -379.81227 0.16692013 3.4204475 1.1349648 -4.0546519 -379.81227 0 1229700 -379.81228 -379.81228 -0.18283294 -0.52294694 0.62760968 -0.65316156 -379.81228 0 1229800 -379.81228 -379.81228 -0.11426861 -0.12786743 0.010934685 -0.22587308 -379.81228 0 1229900 -379.81228 -379.81228 -4.805359e-06 4.5280546e-05 -0.00028304349 0.00022334686 -379.81228 0 1230000 -379.81228 -379.81228 -1.5244764e-08 -8.9608268e-08 -5.1049052e-08 9.4923027e-08 -379.81228 0 1230062 -379.81228 -379.81228 -6.6647486e-09 -2.0968066e-10 -7.0669354e-09 -1.271763e-08 -379.81228 0 Loop time of 0.724534 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.80979277 -379.81227574 -379.81227574 Force two-norm initial, final = 0.520028 1.40485e-11 Force max component initial, final = 0.479486 1.11161e-11 Final line search alpha, max atom move = 1 1.11161e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59313 | 0.59313 | 0.59313 | 0.0 | 81.86 Neigh | 0.046576 | 0.046576 | 0.046576 | 0.0 | 6.43 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 2.97 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.06256 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230062 -379.93136 -379.93136 -76.759492 352.59569 -60.129761 -522.74441 -379.93136 0 1230100 -379.93333 -379.93333 -27.28896 -47.188199 -5.7727714 -28.90591 -379.93333 0 1230200 -379.93342 -379.93342 -2.8659793 -2.2073546 -2.1891914 -4.2013921 -379.93342 0 1230300 -379.93342 -379.93342 -0.70126974 -1.1362205 -3.2278895 2.2603008 -379.93342 0 1230400 -379.93342 -379.93342 -0.4615447 -0.050992473 0.70877967 -2.0424213 -379.93342 0 1230500 -379.93342 -379.93342 0.05965504 -0.0056763068 0.074810793 0.10983063 -379.93342 0 1230600 -379.93342 -379.93342 0.00050331927 0.00080860797 -0.00082748544 0.0015288353 -379.93342 0 1230700 -379.93342 -379.93342 4.0844537e-07 -1.2970039e-06 7.3372217e-07 1.7886179e-06 -379.93342 0 1230800 -379.93342 -379.93342 6.9831469e-10 -3.0107669e-08 -1.63094e-08 4.8512013e-08 -379.93342 0 1230898 -379.93342 -379.93342 -2.0525526e-09 -6.4983235e-09 -5.8814015e-09 6.2220673e-09 -379.93342 0 Loop time of 1.02858 on 1 procs for 836 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 = -379.931364816 -379.933423031 -379.933423031 Force two-norm initial, final = 0.571068 1.07849e-11 Force max component initial, final = 0.456743 5.67533e-12 Final line search alpha, max atom move = 1 5.67533e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8679 | 0.8679 | 0.8679 | 0.0 | 84.38 Neigh | 0.040741 | 0.040741 | 0.040741 | 0.0 | 3.96 Comm | 0.029058 | 0.029058 | 0.029058 | 0.0 | 2.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.09 Other | | 0.08978 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1230898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230898 -380.05286 -380.05286 6.5667738 491.77795 -55.021021 -417.05661 -380.05286 0 1230900 -380.05301 -380.05301 83.087325 6.9576438 201.19583 41.108498 -380.05301 0 1231000 -380.05414 -380.05414 -0.43184953 0.266316 0.46459757 -2.0264622 -380.05414 0 1231100 -380.05414 -380.05414 0.10880244 0.10080468 0.11815871 0.10744394 -380.05414 0 1231200 -380.05414 -380.05414 -0.0088882448 -0.0094059175 -0.0067767528 -0.010482064 -380.05414 0 1231300 -380.05414 -380.05414 0.00014091473 0.00033206702 -2.5409012e-05 0.00011608619 -380.05414 0 1231400 -380.05414 -380.05414 -2.2254886e-07 -1.726048e-07 -2.1971809e-07 -2.7532369e-07 -380.05414 0 1231500 -380.05414 -380.05414 -1.0014228e-09 -1.3520027e-08 4.6519003e-09 5.8638583e-09 -380.05414 0 1231522 -380.05414 -380.05414 -7.4701569e-09 -1.7529835e-08 1.717478e-09 -6.5981136e-09 -380.05414 0 Loop time of 0.784713 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.052860361 -380.054137846 -380.054137846 Force two-norm initial, final = 0.576916 1.68196e-11 Force max component initial, final = 0.429616 1.53076e-11 Final line search alpha, max atom move = 1 1.53076e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66029 | 0.66029 | 0.66029 | 0.0 | 84.14 Neigh | 0.032087 | 0.032087 | 0.032087 | 0.0 | 4.09 Comm | 0.022285 | 0.022285 | 0.022285 | 0.0 | 2.84 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.10 Other | | 0.06916 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1231522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231522 -380.16366 -380.16366 34.623832 451.62852 -59.805984 -287.95104 -380.16366 0 1231600 -380.16427 -380.16427 -12.186969 -7.5955467 -14.199646 -14.765715 -380.16427 0 1231700 -380.16427 -380.16427 0.019255777 -0.030446154 0.14671541 -0.058501928 -380.16427 0 1231800 -380.16427 -380.16427 -0.0015675812 -0.00060895785 -0.0054886055 0.0013948198 -380.16427 0 1231900 -380.16427 -380.16427 -1.3216459e-05 2.4639748e-05 -4.9991291e-05 -1.4297833e-05 -380.16427 0 1232000 -380.16427 -380.16427 -6.4544982e-07 -2.2233194e-07 -1.0559838e-06 -6.580337e-07 -380.16427 0 1232057 -380.16427 -380.16427 -2.2260294e-09 -2.8723613e-09 -1.5702744e-09 -2.2354525e-09 -380.16427 0 Loop time of 0.639872 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.16366007 -380.164266399 -380.164266399 Force two-norm initial, final = 0.477582 4.00001e-12 Force max component initial, final = 0.39452 2.50832e-12 Final line search alpha, max atom move = 1 2.50832e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55464 | 0.55464 | 0.55464 | 0.0 | 86.68 Neigh | 0.0091698 | 0.0091698 | 0.0091698 | 0.0 | 1.43 Comm | 0.017532 | 0.017532 | 0.017532 | 0.0 | 2.74 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.10 Other | | 0.05777 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232057 -380.2579 -380.2579 43.839449 366.3779 -42.636701 -192.22285 -380.2579 0 1232100 -380.25813 -380.25813 1.432599 -3.0714358 10.437644 -3.0684111 -380.25813 0 1232200 -380.25815 -380.25815 -0.59099349 0.62064459 0.77442083 -3.1680459 -380.25815 0 1232300 -380.25815 -380.25815 -0.56530544 -0.65598477 -0.41256542 -0.62736613 -380.25815 0 1232400 -380.25815 -380.25815 0.071063122 -0.086007542 0.11492989 0.18426701 -380.25815 0 1232500 -380.25815 -380.25815 0.0094289711 0.00476549 0.014495066 0.0090263568 -380.25815 0 1232600 -380.25815 -380.25815 9.4159181e-08 -7.6894123e-07 -6.5926283e-08 1.1173451e-06 -380.25815 0 1232622 -380.25815 -380.25815 1.4920529e-06 3.3919346e-06 2.9770146e-06 -1.8927904e-06 -380.25815 0 Loop time of 0.712256 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.25790471 -380.258147862 -380.258147862 Force two-norm initial, final = 0.366348 4.51404e-09 Force max component initial, final = 0.320047 2.96228e-09 Final line search alpha, max atom move = 1 2.96228e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59377 | 0.59377 | 0.59377 | 0.0 | 83.37 Neigh | 0.03459 | 0.03459 | 0.03459 | 0.0 | 4.86 Comm | 0.020506 | 0.020506 | 0.020506 | 0.0 | 2.88 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.06256 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1232622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232622 -380.33356 -380.33356 31.735425 281.10287 2.4910574 -188.38765 -380.33356 0 1232700 -380.33371 -380.33371 -3.214834 -5.388819 -1.030985 -3.2246979 -380.33371 0 1232800 -380.33372 -380.33372 1.2173676 3.1959435 1.9128962 -1.4567369 -380.33372 0 1232900 -380.33372 -380.33372 0.019510519 -0.00099391718 0.019000085 0.04052539 -380.33372 0 1233000 -380.33372 -380.33372 0.0078439102 -0.0061878376 0.02308724 0.0066323284 -380.33372 0 1233083 -380.33372 -380.33372 -3.9968018e-05 -2.4295812e-05 -6.3356958e-05 -3.2251285e-05 -380.33372 0 Loop time of 0.593917 on 1 procs for 461 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 = -380.333555217 -380.333718265 -380.333718265 Force two-norm initial, final = 0.29732 6.66219e-08 Force max component initial, final = 0.245558 5.5349e-08 Final line search alpha, max atom move = 1 5.5349e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49901 | 0.49901 | 0.49901 | 0.0 | 84.02 Neigh | 0.024991 | 0.024991 | 0.024991 | 0.0 | 4.21 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 2.86 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.05233 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233083 -380.39081 -380.39081 3.2285576 168.96809 57.59322 -216.87564 -380.39081 0 1233100 -380.39094 -380.39094 -8.0272895 -18.713025 3.0099385 -8.3787817 -380.39094 0 1233200 -380.39098 -380.39098 0.11494852 -0.49247456 -0.12321154 0.96053167 -380.39098 0 1233300 -380.39098 -380.39098 -0.026463795 -0.10283191 0.00343471 0.020005813 -380.39098 0 1233400 -380.39098 -380.39098 0.0001391076 0.00064614986 0.00034287477 -0.00057170181 -380.39098 0 1233500 -380.39098 -380.39098 -3.0298538e-07 -4.9209073e-07 -4.7972627e-07 6.2860857e-08 -380.39098 0 1233572 -380.39098 -380.39098 1.6903869e-08 1.6720954e-08 1.2922847e-08 2.1067806e-08 -380.39098 0 Loop time of 0.595077 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.390806653 -380.390978048 -380.390978048 Force two-norm initial, final = 0.247261 2.78201e-11 Force max component initial, final = 0.189453 1.84063e-11 Final line search alpha, max atom move = 1 1.84063e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50505 | 0.50505 | 0.50505 | 0.0 | 84.87 Neigh | 0.020523 | 0.020523 | 0.020523 | 0.0 | 3.45 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 2.83 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.05203 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1233572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233572 -380.42975 -380.42975 -14.990225 42.695553 116.19818 -203.86441 -380.42975 0 1233600 -380.42988 -380.42988 -1.9319602 3.3480432 -2.0652512 -7.0786725 -380.42988 0 1233700 -380.4299 -380.4299 1.3779034 2.8609176 2.2604645 -0.98767198 -380.4299 0 1233800 -380.4299 -380.4299 1.5379106 1.802523 1.1023201 1.7088888 -380.4299 0 1233900 -380.4299 -380.4299 -0.020977312 -0.67794935 -0.022688536 0.63770595 -380.4299 0 1234000 -380.4299 -380.4299 -0.0095130778 0.00070608976 0.045604797 -0.07485012 -380.4299 0 1234059 -380.4299 -380.4299 0.00041870307 0.00018911869 0.0027584925 -0.001691502 -380.4299 0 Loop time of 0.637822 on 1 procs for 487 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 = -380.429745428 -380.429900732 -380.429900732 Force two-norm initial, final = 0.210417 2.84389e-06 Force max component initial, final = 0.178083 2.40939e-06 Final line search alpha, max atom move = 1 2.40939e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53777 | 0.53777 | 0.53777 | 0.0 | 84.31 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 3.75 Comm | 0.018316 | 0.018316 | 0.018316 | 0.0 | 2.87 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05708 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 42 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 : 1234059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234059 -380.4496 -380.4496 -13.987351 -73.416912 175.10885 -143.65399 -380.4496 0 1234100 -380.44968 -380.44968 -8.5653636 -4.98799 -6.4496683 -14.258432 -380.44968 0 1234200 -380.44969 -380.44969 -0.032296389 1.1858066 -1.6892427 0.40654692 -380.44969 0 1234300 -380.4497 -380.4497 0.13612591 -0.48444586 0.29115858 0.60166502 -380.4497 0 1234400 -380.4497 -380.4497 0.024627049 -0.55265754 0.23677899 0.3897597 -380.4497 0 1234500 -380.4497 -380.4497 0.028185585 0.043687798 0.017875601 0.022993356 -380.4497 0 1234600 -380.4497 -380.4497 2.1462536e-05 -1.8956016e-05 7.4680673e-05 8.6629521e-06 -380.4497 0 1234700 -380.4497 -380.4497 7.6149471e-09 -9.0127264e-08 9.5239685e-08 1.773242e-08 -380.4497 0 1234727 -380.4497 -380.4497 -1.834005e-08 -1.8937928e-08 -1.4791199e-08 -2.1291023e-08 -380.4497 0 Loop time of 0.805666 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.449598473 -380.449695235 -380.449695235 Force two-norm initial, final = 0.209326 3.1811e-11 Force max component initial, final = 0.152958 1.85991e-11 Final line search alpha, max atom move = 1 1.85991e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6916 | 0.6916 | 0.6916 | 0.0 | 85.84 Neigh | 0.018355 | 0.018355 | 0.018355 | 0.0 | 2.28 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 2.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.10 Other | | 0.07235 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 32 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 : 1234727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234727 -380.4491 -380.4491 -2.288014 -179.03614 227.92194 -55.749838 -380.4491 0 1234800 -380.44916 -380.44916 0.74672838 -0.51584095 1.3450291 1.410997 -380.44916 0 1234900 -380.44916 -380.44916 0.74243775 -0.2695636 1.4891834 1.0076935 -380.44916 0 1235000 -380.44916 -380.44916 0.91925404 0.32121147 1.5735484 0.86300229 -380.44916 0 1235100 -380.44916 -380.44916 0.32786264 0.31015516 0.37793023 0.29550252 -380.44916 0 1235200 -380.44916 -380.44916 0.00085047276 0.0021599391 0.00043064652 -3.9167347e-05 -380.44916 0 1235300 -380.44916 -380.44916 1.024221e-06 8.1510478e-06 3.1251736e-06 -8.2035585e-06 -380.44916 0 1235400 -380.44916 -380.44916 -7.7694594e-08 -2.0276205e-07 -2.1853261e-08 -8.4684738e-09 -380.44916 0 1235500 -380.44916 -380.44916 1.6580663e-08 9.3560054e-09 4.8565684e-08 -8.1797013e-09 -380.44916 0 1235514 -380.44916 -380.44916 -1.4054927e-09 -8.9592545e-09 1.0933917e-08 -6.1911413e-09 -380.44916 0 Loop time of 0.952365 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.449103961 -380.449157452 -380.449157452 Force two-norm initial, final = 0.25825 1.44096e-11 Force max component initial, final = 0.199085 9.54885e-12 Final line search alpha, max atom move = 1 9.54885e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83566 | 0.83566 | 0.83566 | 0.0 | 87.75 Neigh | 0.0035439 | 0.0035439 | 0.0035439 | 0.0 | 0.37 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 2.68 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.08655 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235514 -380.42679 -380.42679 16.316283 -250.88382 257.11154 42.721133 -380.42679 0 1235600 -380.42684 -380.42684 0.068441098 -0.38121221 1.4649848 -0.87844926 -380.42684 0 1235700 -380.42684 -380.42684 -0.27530784 -0.26674487 -0.37279254 -0.18638612 -380.42684 0 1235800 -380.42684 -380.42684 0.00028292937 -0.0013820444 0.0064429176 -0.0042120851 -380.42684 0 1235900 -380.42684 -380.42684 -3.1693435e-06 -0.00039321334 -0.00027558047 0.00065928578 -380.42684 0 1236000 -380.42684 -380.42684 1.0082428e-07 1.4914431e-07 1.8229446e-07 -2.8965915e-08 -380.42684 0 1236052 -380.42684 -380.42684 6.3331181e-09 1.228487e-08 7.2461014e-10 5.9898737e-09 -380.42684 0 Loop time of 0.660631 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426786315 -380.426840364 -380.426840364 Force two-norm initial, final = 0.316121 1.27183e-11 Force max component initial, final = 0.22458 1.07328e-11 Final line search alpha, max atom move = 1 1.07328e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57387 | 0.57387 | 0.57387 | 0.0 | 86.87 Neigh | 0.0077684 | 0.0077684 | 0.0077684 | 0.0 | 1.18 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.75 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.10 Other | | 0.06003 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1236052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236052 -380.38183 -380.38183 21.80105 -310.9361 241.05136 135.28789 -380.38183 0 1236100 -380.38192 -380.38192 -0.38174759 5.4598987 -3.8318996 -2.7732419 -380.38192 0 1236200 -380.38192 -380.38192 -1.5556329 -1.7961886 -1.3502615 -1.5204485 -380.38192 0 1236300 -380.38192 -380.38192 0.092525309 0.094497113 0.10325794 0.079820879 -380.38192 0 1236400 -380.38192 -380.38192 -0.0025004185 0.00058548441 -0.00060296946 -0.0074837705 -380.38192 0 1236500 -380.38192 -380.38192 3.3000921e-07 2.7197847e-07 6.1017526e-07 1.0787391e-07 -380.38192 0 1236600 -380.38192 -380.38192 1.0999553e-08 -6.2724446e-09 -2.2391809e-08 6.1662912e-08 -380.38192 0 1236650 -380.38192 -380.38192 3.5948455e-09 -3.3766294e-09 4.3766018e-09 9.7845641e-09 -380.38192 0 Loop time of 0.711852 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.381829374 -380.381920893 -380.381920893 Force two-norm initial, final = 0.363666 1.0186e-11 Force max component initial, final = 0.271597 8.54615e-12 Final line search alpha, max atom move = 1 8.54615e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.622 | 0.622 | 0.622 | 0.0 | 87.38 Neigh | 0.0046618 | 0.0046618 | 0.0046618 | 0.0 | 0.65 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 2.71 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.10 Other | | 0.06502 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1236650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236650 -380.31602 -380.31602 0.0021210216 -390.40765 163.65159 226.76243 -380.31602 0 1236700 -380.3162 -380.3162 -0.48930719 1.734498 -2.9115794 -0.29084022 -380.3162 0 1236800 -380.3162 -380.3162 -0.46330386 -0.66352935 -0.36020929 -0.36617293 -380.3162 0 1236900 -380.3162 -380.3162 -0.16668577 -0.15918472 -0.16234198 -0.1785306 -380.3162 0 1237000 -380.3162 -380.3162 -0.13510045 -0.2981828 0.12779668 -0.23491524 -380.3162 0 1237100 -380.3162 -380.3162 -0.00018379849 -0.00021639058 1.2994699e-05 -0.00034799958 -380.3162 0 1237200 -380.3162 -380.3162 -8.1860767e-07 -8.7274702e-06 2.9321648e-06 3.3394824e-06 -380.3162 0 1237300 -380.3162 -380.3162 8.3909667e-09 8.6120016e-08 -1.2117011e-07 6.0222996e-08 -380.3162 0 1237378 -380.3162 -380.3162 1.3888159e-09 3.8100512e-09 -7.9675223e-09 8.3239187e-09 -380.3162 0 Loop time of 0.893821 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316018435 -380.316200584 -380.316200584 Force two-norm initial, final = 0.420468 1.17456e-11 Force max component initial, final = 0.341019 7.26995e-12 Final line search alpha, max atom move = 1 7.26995e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77284 | 0.77284 | 0.77284 | 0.0 | 86.46 Neigh | 0.014077 | 0.014077 | 0.014077 | 0.0 | 1.57 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 2.79 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.10 Other | | 0.08093 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237378 -380.2344 -380.2344 -15.249766 -460.51698 71.970564 342.79711 -380.2344 0 1237400 -380.23479 -380.23479 -8.7068038 -7.7052174 23.759207 -42.174401 -380.23479 0 1237500 -380.23483 -380.23483 0.7932811 0.14534 0.96536477 1.2691385 -380.23483 0 1237600 -380.23483 -380.23483 -0.11298236 0.42274268 -0.22730754 -0.53438223 -380.23483 0 1237700 -380.23483 -380.23483 -1.267777e-05 -0.055453848 -0.43565859 0.49107441 -380.23483 0 1237800 -380.23483 -380.23483 0.0093469601 -0.012449758 0.022824904 0.017665734 -380.23483 0 1237900 -380.23483 -380.23483 -0.00097655347 -0.0010416486 -0.00099621065 -0.00089180115 -380.23483 0 1238000 -380.23483 -380.23483 3.7435801e-05 0.00016104194 6.7592623e-05 -0.00011632716 -380.23483 0 1238100 -380.23483 -380.23483 8.8938837e-07 6.2573158e-07 1.1351782e-06 9.0725536e-07 -380.23483 0 1238152 -380.23483 -380.23483 -1.5145946e-08 -2.2718303e-08 -3.643019e-08 1.3710654e-08 -380.23483 0 Loop time of 0.932743 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 = -380.234397703 -380.234834248 -380.234834248 Force two-norm initial, final = 0.50871 6.62035e-11 Force max component initial, final = 0.402259 3.18179e-11 Final line search alpha, max atom move = 1 3.18179e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79937 | 0.79937 | 0.79937 | 0.0 | 85.70 Neigh | 0.022278 | 0.022278 | 0.022278 | 0.0 | 2.39 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 2.80 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.09 Other | | 0.08396 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238152 -380.14414 -380.14414 9.041849 -442.61744 21.349124 448.39387 -380.14414 0 1238200 -380.14496 -380.14496 -15.010813 -7.6656859 -3.4829422 -33.883811 -380.14496 0 1238300 -380.14498 -380.14498 -3.1071667 -2.73392 -3.7918692 -2.7957108 -380.14498 0 1238400 -380.14498 -380.14498 -1.4533455 -2.0433685 -1.6152582 -0.70140981 -380.14498 0 1238500 -380.14498 -380.14498 -0.28870218 -1.0139354 -0.3079762 0.45580501 -380.14498 0 1238600 -380.14498 -380.14498 -0.0067128816 0.028167543 0.098013358 -0.14631955 -380.14498 0 1238700 -380.14498 -380.14498 -0.0030593755 -0.0035754879 -0.0075850368 0.0019823983 -380.14498 0 1238800 -380.14498 -380.14498 -0.00054857197 0.0060314845 0.0027566212 -0.010433822 -380.14498 0 1238900 -380.14498 -380.14498 1.5193704e-05 -4.9072518e-05 -3.7648486e-05 0.00013230212 -380.14498 0 1239000 -380.14498 -380.14498 2.5797949e-09 5.936278e-08 -7.0078923e-08 1.8455528e-08 -380.14498 0 1239048 -380.14498 -380.14498 -1.3335987e-08 1.1057363e-08 -2.1685526e-08 -2.9379799e-08 -380.14498 0 Loop time of 1.10712 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.144137464 -380.144978503 -380.144978503 Force two-norm initial, final = 0.558049 3.54705e-11 Force max component initial, final = 0.391666 2.5657e-11 Final line search alpha, max atom move = 1 2.5657e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95024 | 0.95024 | 0.95024 | 0.0 | 85.83 Neigh | 0.025667 | 0.025667 | 0.025667 | 0.0 | 2.32 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 2.79 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.09 Other | | 0.09913 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 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 : 1239048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239048 -380.05473 -380.05473 74.24408 -288.06173 21.28563 489.50834 -380.05473 0 1239100 -380.05583 -380.05583 20.789148 6.6357594 16.799467 38.932218 -380.05583 0 1239200 -380.05586 -380.05586 3.0924671 8.6995562 -3.0158866 3.5937317 -380.05586 0 1239300 -380.05586 -380.05586 -0.29372253 -1.3929354 -0.06721737 0.57898524 -380.05586 0 1239400 -380.05586 -380.05586 0.0046514227 0.02183241 -0.033284192 0.02540605 -380.05586 0 1239500 -380.05586 -380.05586 4.5564786e-05 4.3113367e-05 4.955615e-05 4.4024842e-05 -380.05586 0 1239600 -380.05586 -380.05586 1.7874638e-07 1.8842019e-07 9.6437452e-08 2.513815e-07 -380.05586 0 1239700 -380.05586 -380.05586 1.4280503e-08 1.9990372e-09 2.0689035e-08 2.0153436e-08 -380.05586 0 1239792 -380.05586 -380.05586 1.278771e-09 1.5508218e-09 1.8966538e-09 3.8883723e-10 -380.05586 0 Loop time of 0.917742 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.054732555 -380.055857113 -380.055857113 Force two-norm initial, final = 0.5088 2.52397e-12 Force max component initial, final = 0.427585 1.65683e-12 Final line search alpha, max atom move = 1 1.65683e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77087 | 0.77087 | 0.77087 | 0.0 | 84.00 Neigh | 0.038578 | 0.038578 | 0.038578 | 0.0 | 4.20 Comm | 0.026338 | 0.026338 | 0.026338 | 0.0 | 2.87 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.08094 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 64 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 : 1239792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239792 -379.97547 -379.97547 98.56534 -179.05163 35.252749 439.4949 -379.97547 0 1239800 -379.97623 -379.97623 38.669922 24.452247 26.683536 64.873983 -379.97623 0 1239900 -379.97648 -379.97648 2.0912768 0.30878703 2.831374 3.1336693 -379.97648 0 1240000 -379.97648 -379.97648 -1.1511664 -1.4068523 -0.42168323 -1.6249635 -379.97648 0 1240100 -379.97648 -379.97648 -0.52880663 -0.62507656 -0.52566453 -0.4356788 -379.97648 0 1240200 -379.97648 -379.97648 -0.0004360222 -0.00031577425 -0.00012577545 -0.0008665169 -379.97648 0 1240300 -379.97648 -379.97648 -6.3283805e-06 -6.4249917e-06 -5.9732441e-06 -6.5869056e-06 -379.97648 0 1240400 -379.97648 -379.97648 1.6556631e-08 2.274104e-08 -4.3264682e-08 7.0193535e-08 -379.97648 0 1240414 -379.97648 -379.97648 -1.9811767e-08 -2.7600732e-08 -2.7289549e-08 -4.545021e-09 -379.97648 0 Loop time of 0.760655 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.975465402 -379.976483562 -379.976483562 Force two-norm initial, final = 0.429673 3.45759e-11 Force max component initial, final = 0.383925 2.41154e-11 Final line search alpha, max atom move = 1 2.41154e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64798 | 0.64798 | 0.64798 | 0.0 | 85.19 Neigh | 0.022681 | 0.022681 | 0.022681 | 0.0 | 2.98 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 2.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.10 Other | | 0.06769 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240414 -379.91112 -379.91112 24.514184 -271.39932 38.467094 306.47478 -379.91112 0 1240500 -379.91167 -379.91167 -4.5994037 -1.7980771 -2.5207516 -9.4793824 -379.91167 0 1240600 -379.91167 -379.91167 -0.78389875 -0.34477768 -1.0266691 -0.98024941 -379.91167 0 1240700 -379.91167 -379.91167 0.014112871 0.20205506 -0.049697836 -0.11001861 -379.91167 0 1240800 -379.91167 -379.91167 2.1664158e-05 0.006017848 -0.0061469449 0.00019408939 -379.91167 0 1240900 -379.91167 -379.91167 -1.4262738e-06 -3.2309779e-06 1.3301305e-06 -2.377974e-06 -379.91167 0 1241000 -379.91167 -379.91167 1.0708788e-09 -7.021761e-10 4.1155291e-09 -2.0071677e-10 -379.91167 0 1241018 -379.91167 -379.91167 4.5125127e-10 -2.692411e-09 5.8244823e-09 -1.7783176e-09 -379.91167 0 Loop time of 0.770061 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.911124247 -379.91166892 -379.91166892 Force two-norm initial, final = 0.367689 6.51064e-12 Force max component initial, final = 0.267749 5.08854e-12 Final line search alpha, max atom move = 1 5.08854e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65706 | 0.65706 | 0.65706 | 0.0 | 85.33 Neigh | 0.020522 | 0.020522 | 0.020522 | 0.0 | 2.67 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 2.82 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.09 Other | | 0.06993 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1241018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241018 -379.86315 -379.86315 -32.07135 -309.71073 29.207436 184.28924 -379.86315 0 1241100 -379.86335 -379.86335 -11.739634 -13.997522 -11.334947 -9.8864314 -379.86335 0 1241200 -379.86335 -379.86335 -0.18870906 -0.16699353 -0.055661601 -0.34347205 -379.86335 0 1241300 -379.86335 -379.86335 -0.013458685 0.012906184 0.011486839 -0.064769077 -379.86335 0 1241384 -379.86335 -379.86335 -0.0026219054 -0.0030927627 -0.0022309521 -0.0025420014 -379.86335 0 Loop time of 0.459087 on 1 procs for 366 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 = -379.863147973 -379.86335495 -379.86335495 Force two-norm initial, final = 0.319078 1.01514e-05 Force max component initial, final = 0.270586 2.7025e-06 Final line search alpha, max atom move = 1 2.7025e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39341 | 0.39341 | 0.39341 | 0.0 | 85.69 Neigh | 0.0099325 | 0.0099325 | 0.0099325 | 0.0 | 2.16 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 2.80 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.04238 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241384 -379.83492 -379.83492 -21.149964 -177.84737 10.259407 104.13807 -379.83492 0 1241400 -379.83497 -379.83497 -0.13312607 15.108854 -28.919332 13.411099 -379.83497 0 1241500 -379.83497 -379.83497 -0.28766342 -0.43794728 -0.20280212 -0.22224085 -379.83497 0 1241600 -379.83497 -379.83497 -0.25821359 -0.61111024 -0.10610299 -0.057427528 -379.83497 0 1241700 -379.83497 -379.83497 -0.0067193476 -0.0090019145 -0.0097969323 -0.0013591959 -379.83497 0 1241800 -379.83497 -379.83497 0.0024596109 0.0022581573 0.0027203048 0.0024003705 -379.83497 0 1241863 -379.83497 -379.83497 3.8218315e-06 -7.1026205e-06 -8.720971e-06 2.7289086e-05 -379.83497 0 Loop time of 0.580066 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.834919575 -379.834972764 -379.834972764 Force two-norm initial, final = 0.181411 2.58509e-08 Force max component initial, final = 0.155379 2.38398e-08 Final line search alpha, max atom move = 1 2.38398e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50373 | 0.50373 | 0.50373 | 0.0 | 86.84 Neigh | 0.0063605 | 0.0063605 | 0.0063605 | 0.0 | 1.10 Comm | 0.01594 | 0.01594 | 0.01594 | 0.0 | 2.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.11 Other | | 0.05329 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1241863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241863 -379.82948 -379.82948 10.176787 10.899612 -13.571129 33.201879 -379.82948 0 1241900 -379.82949 -379.82949 0.24568293 0.32758525 0.30285756 0.10660597 -379.82949 0 1242000 -379.82949 -379.82949 0.0018940648 0.00016581838 -0.0014942023 0.0070105785 -379.82949 0 1242100 -379.82949 -379.82949 -0.0012343259 4.1523716e-06 -0.0046922722 0.000985142 -379.82949 0 1242200 -379.82949 -379.82949 -0.00019034447 -0.0001730566 -0.00012404482 -0.00027393199 -379.82949 0 1242235 -379.82949 -379.82949 -1.538559e-05 -2.7678279e-05 -1.9518505e-05 1.0400139e-06 -379.82949 0 Loop time of 0.432003 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.829480625 -379.829487002 -379.829487002 Force two-norm initial, final = 0.0340659 3.33337e-08 Force max component initial, final = 0.0290072 2.41814e-08 Final line search alpha, max atom move = 1 2.41814e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37801 | 0.37801 | 0.37801 | 0.0 | 87.50 Neigh | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.45 Comm | 0.011821 | 0.011821 | 0.011821 | 0.0 | 2.74 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.10 Other | | 0.03971 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1242235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242235 -379.84759 -379.84759 29.851257 174.86123 -32.096469 -53.210991 -379.84759 0 1242300 -379.84767 -379.84767 -4.5756366 -6.0330772 -4.7901659 -2.9036668 -379.84767 0 1242400 -379.84768 -379.84768 0.058699752 -0.40746272 0.09715262 0.48640935 -379.84768 0 1242500 -379.84768 -379.84768 0.0030785026 -0.029908287 0.095894817 -0.056751022 -379.84768 0 1242600 -379.84768 -379.84768 -0.00027273878 -0.00069333977 0.00035922363 -0.00048410019 -379.84768 0 1242700 -379.84768 -379.84768 -2.043874e-06 -2.502239e-06 -2.7181051e-06 -9.1127785e-07 -379.84768 0 1242748 -379.84768 -379.84768 -1.2729758e-08 -4.1336223e-08 -4.8887224e-08 5.2034172e-08 -379.84768 0 Loop time of 0.634983 on 1 procs for 513 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 = -379.84759396 -379.84767527 -379.84767527 Force two-norm initial, final = 0.165095 1.16997e-10 Force max component initial, final = 0.15277 4.54627e-11 Final line search alpha, max atom move = 1 4.54627e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54262 | 0.54262 | 0.54262 | 0.0 | 85.45 Neigh | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.47 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 2.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.11 Other | | 0.05785 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242748 -379.88829 -379.88829 -3.9856935 208.98461 -39.708962 -181.23273 -379.88829 0 1242800 -379.88866 -379.88866 8.2429625 3.3930779 5.0478884 16.287921 -379.88866 0 1242900 -379.88867 -379.88867 -1.7862936 -0.51340795 -2.6570773 -2.1883955 -379.88867 0 1243000 -379.88867 -379.88867 4.1909274 4.7521339 4.011849 3.8087993 -379.88867 0 1243100 -379.88867 -379.88867 -0.31264233 -0.66961827 -0.27171795 0.0034092195 -379.88867 0 1243200 -379.88867 -379.88867 0.0022508383 -0.002199898 0.0048310777 0.0041213351 -379.88867 0 1243300 -379.88867 -379.88867 -0.0012122665 -0.001204566 -0.0010273918 -0.0014048417 -379.88867 0 1243400 -379.88867 -379.88867 2.5640722e-06 1.2051125e-05 1.0844876e-05 -1.5203784e-05 -379.88867 0 1243500 -379.88867 -379.88867 -2.0535008e-08 -1.8300611e-07 1.3741317e-07 -1.6012082e-08 -379.88867 0 1243548 -379.88867 -379.88867 3.7321659e-09 6.1868163e-09 2.7299933e-09 2.2796881e-09 -379.88867 0 Loop time of 1.00363 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.888285774 -379.888671418 -379.888671418 Force two-norm initial, final = 0.252004 6.99636e-12 Force max component initial, final = 0.182582 5.40429e-12 Final line search alpha, max atom move = 1 5.40429e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85286 | 0.85286 | 0.85286 | 0.0 | 84.98 Neigh | 0.029882 | 0.029882 | 0.029882 | 0.0 | 2.98 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 2.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.10 Other | | 0.09118 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243548 -379.95118 -379.95118 -85.400428 117.8435 -36.792053 -337.25273 -379.95118 0 1243600 -379.95211 -379.95211 -23.189022 -26.391418 -7.2337192 -35.941927 -379.95211 0 1243700 -379.95218 -379.95218 -9.5903269 -6.885871 -7.9968019 -13.888308 -379.95218 0 1243800 -379.95218 -379.95218 1.5170407 0.50822178 2.3328085 1.7100917 -379.95218 0 1243900 -379.95218 -379.95218 -0.054162203 -0.047321918 1.1684237 -1.2835884 -379.95218 0 1244000 -379.95218 -379.95218 0.0086250573 0.006738941 0.012209671 0.0069265599 -379.95218 0 1244100 -379.95218 -379.95218 0.00035138119 0.00076419552 -0.0010395457 0.0013294938 -379.95218 0 1244200 -379.95218 -379.95218 5.5767766e-06 -1.8879295e-06 5.3003957e-05 -3.4385698e-05 -379.95218 0 1244300 -379.95218 -379.95218 2.826067e-07 7.0890074e-07 8.6386661e-07 -7.2494725e-07 -379.95218 0 1244398 -379.95218 -379.95218 -5.8018294e-08 -8.7316467e-08 5.6794041e-09 -9.241782e-08 -379.95218 0 Loop time of 1.05679 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 = -379.951175413 -379.952184378 -379.952184378 Force two-norm initial, final = 0.328479 1.1148e-10 Force max component initial, final = 0.294627 8.07431e-11 Final line search alpha, max atom move = 1 8.07431e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89629 | 0.89629 | 0.89629 | 0.0 | 84.81 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 3.14 Comm | 0.030089 | 0.030089 | 0.030089 | 0.0 | 2.85 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.10 Other | | 0.09606 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244398 -380.03378 -380.03378 -66.301044 216.5585 -22.920537 -392.5411 -380.03378 0 1244400 -380.03385 -380.03385 -60.150668 -76.932362 -81.494778 -22.024864 -380.03385 0 1244500 -380.03499 -380.03499 0.5977795 1.1017928 0.26881841 0.42272725 -380.03499 0 1244600 -380.03499 -380.03499 -0.65556404 -0.30479854 -1.0275108 -0.63438277 -380.03499 0 1244700 -380.03499 -380.03499 0.011877461 -0.13771423 0.18406358 -0.010716969 -380.03499 0 1244800 -380.03499 -380.03499 -0.014112504 -0.017205919 -0.033549111 0.0084175189 -380.03499 0 1244900 -380.03499 -380.03499 1.0588402e-05 7.3157371e-06 1.234814e-05 1.2101328e-05 -380.03499 0 1245000 -380.03499 -380.03499 -3.212712e-08 -1.8323311e-07 -2.3657376e-07 3.2342551e-07 -380.03499 0 1245035 -380.03499 -380.03499 2.7904468e-08 3.5765651e-08 6.1974124e-09 4.1750342e-08 -380.03499 0 Loop time of 0.788874 on 1 procs for 637 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 = -380.033784824 -380.034992237 -380.034992237 Force two-norm initial, final = 0.406299 4.96485e-11 Force max component initial, final = 0.342871 3.64723e-11 Final line search alpha, max atom move = 1 3.64723e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66805 | 0.66805 | 0.66805 | 0.0 | 84.68 Neigh | 0.024887 | 0.024887 | 0.024887 | 0.0 | 3.15 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 2.90 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.11 Other | | 0.072 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245035 -380.1267 -380.1267 30.509309 436.98609 -17.043453 -328.41471 -380.1267 0 1245100 -380.12749 -380.12749 -4.1553983 -5.7560746 -6.4821915 -0.22792871 -380.12749 0 1245200 -380.12751 -380.12751 -1.4165875 -1.0675602 0.013536402 -3.1957388 -380.12751 0 1245300 -380.12751 -380.12751 0.18561685 0.13843791 0.23781038 0.18060227 -380.12751 0 1245400 -380.12751 -380.12751 -0.017729918 -0.012763294 -0.016823908 -0.023602552 -380.12751 0 1245500 -380.12751 -380.12751 -4.8579072e-07 8.4759927e-06 6.2018443e-06 -1.6135209e-05 -380.12751 0 1245600 -380.12751 -380.12751 4.1803476e-09 7.0389356e-09 1.6390929e-09 3.8630144e-09 -380.12751 0 1245672 -380.12751 -380.12751 -1.3188758e-09 -9.9305498e-09 1.9661017e-09 4.0078206e-09 -380.12751 0 Loop time of 0.78958 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.126704821 -380.127511023 -380.127511023 Force two-norm initial, final = 0.485536 9.88456e-12 Force max component initial, final = 0.381635 8.66988e-12 Final line search alpha, max atom move = 1 8.66988e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65654 | 0.65654 | 0.65654 | 0.0 | 83.15 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 4.87 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.10 Other | | 0.07052 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1245672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245672 -380.21785 -380.21785 93.473355 540.92596 -54.646762 -205.85913 -380.21785 0 1245700 -380.21818 -380.21818 27.394986 5.2666754 56.814006 20.104278 -380.21818 0 1245800 -380.2182 -380.2182 2.6877147 6.1429423 4.564046 -2.6438441 -380.2182 0 1245900 -380.2182 -380.2182 -1.547429 -2.3623805 -2.9186333 0.63872693 -380.2182 0 1246000 -380.2182 -380.2182 0.20708137 0.87706235 -0.48562288 0.22980463 -380.2182 0 1246100 -380.2182 -380.2182 -0.049770003 -0.082482431 0.073718732 -0.14054631 -380.2182 0 1246200 -380.2182 -380.2182 0.0047772219 -0.034313582 0.079318517 -0.030673269 -380.2182 0 1246300 -380.2182 -380.2182 0.00054271851 0.0009927933 0.00042530067 0.00021006157 -380.2182 0 1246400 -380.2182 -380.2182 6.696476e-05 0.0002406498 -9.0798247e-05 5.1042727e-05 -380.2182 0 1246500 -380.2182 -380.2182 -1.2338574e-08 -3.5985104e-09 -1.461891e-08 -1.87983e-08 -380.2182 0 1246523 -380.2182 -380.2182 3.640241e-09 -4.5280694e-08 -2.0036031e-08 7.6237448e-08 -380.2182 0 Loop time of 1.01899 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.21785008 -380.218199501 -380.218199501 Force two-norm initial, final = 0.510501 7.96521e-11 Force max component initial, final = 0.472389 6.65918e-11 Final line search alpha, max atom move = 1 6.65918e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86907 | 0.86907 | 0.86907 | 0.0 | 85.29 Neigh | 0.027534 | 0.027534 | 0.027534 | 0.0 | 2.70 Comm | 0.02882 | 0.02882 | 0.02882 | 0.0 | 2.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.09 Other | | 0.0924 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1246523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246523 -380.29738 -380.29738 97.50036 506.12051 -135.09589 -78.523545 -380.29738 0 1246600 -380.2975 -380.2975 4.3327616 5.8528716 3.3543203 3.7910928 -380.2975 0 1246700 -380.2975 -380.2975 0.22137432 0.14042401 -0.2067014 0.73040035 -380.2975 0 1246800 -380.2975 -380.2975 -0.1290683 0.27074487 -0.21016191 -0.44778786 -380.2975 0 1246900 -380.2975 -380.2975 -0.010934615 0.16304342 -0.19494604 -0.00090121705 -380.2975 0 1247000 -380.2975 -380.2975 -6.3724491e-06 -1.3769072e-05 -3.029318e-05 2.4944904e-05 -380.2975 0 1247100 -380.2975 -380.2975 -3.2759605e-07 -3.8119926e-06 2.4029278e-06 4.2627668e-07 -380.2975 0 1247174 -380.2975 -380.2975 -1.1796032e-08 -1.2047029e-08 2.0393093e-08 -4.373416e-08 -380.2975 0 Loop time of 0.764985 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.297375136 -380.297497869 -380.297497869 Force two-norm initial, final = 0.463022 1.97041e-10 Force max component initial, final = 0.44201 3.81999e-11 Final line search alpha, max atom move = 1 3.81999e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66452 | 0.66452 | 0.66452 | 0.0 | 86.87 Neigh | 0.006532 | 0.006532 | 0.006532 | 0.0 | 0.85 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 2.81 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.10 Other | | 0.07153 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247174 -380.35808 -380.35808 76.759477 432.52332 -210.25755 8.0126656 -380.35808 0 1247200 -380.35816 -380.35816 -0.48467716 -0.62107284 -0.90603399 0.073075347 -380.35816 0 1247300 -380.35816 -380.35816 -0.25226109 -0.29177994 -0.36703307 -0.097970269 -380.35816 0 1247400 -380.35816 -380.35816 -0.060854481 -0.052340609 -0.13338039 0.0031575538 -380.35816 0 1247500 -380.35816 -380.35816 -0.10076266 -0.23496654 0.085105658 -0.15242709 -380.35816 0 1247600 -380.35816 -380.35816 -8.4324756e-05 -0.0025029329 -0.0017823717 0.0040323303 -380.35816 0 1247698 -380.35816 -380.35816 -2.6384499e-07 -8.283904e-07 3.643049e-07 -3.2744946e-07 -380.35816 0 Loop time of 0.610351 on 1 procs for 524 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 = -380.358082188 -380.358159277 -380.358159277 Force two-norm initial, final = 0.420117 8.44701e-10 Force max component initial, final = 0.377758 7.23328e-10 Final line search alpha, max atom move = 1 7.23328e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53054 | 0.53054 | 0.53054 | 0.0 | 86.92 Neigh | 0.0051997 | 0.0051997 | 0.0051997 | 0.0 | 0.85 Comm | 0.016973 | 0.016973 | 0.016973 | 0.0 | 2.78 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.10 Other | | 0.05694 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1247698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247698 -380.39664 -380.39664 57.038342 354.71807 -228.15823 44.555192 -380.39664 0 1247700 -380.39669 -380.39669 -10.623982 -25.37502 2.8915561 -9.388483 -380.39669 0 1247800 -380.3967 -380.3967 0.015919119 -0.0058080564 0.029649155 0.023916259 -380.3967 0 1247814 -380.3967 -380.3967 0.0018617631 0.017474202 0.017173097 -0.02906201 -380.3967 0 Loop time of 0.133561 on 1 procs for 116 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396635109 -380.396703754 -380.396703754 Force two-norm initial, final = 0.370595 6.4497e-05 Force max component initial, final = 0.30982 2.53845e-05 Final line search alpha, max atom move = 1 2.53845e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11478 | 0.11478 | 0.11478 | 0.0 | 85.93 Neigh | 0.0025671 | 0.0025671 | 0.0025671 | 0.0 | 1.92 Comm | 0.0038292 | 0.0038292 | 0.0038292 | 0.0 | 2.87 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.04 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.10 Other | | 0.01221 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1247814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247814 -380.41332 -380.41332 38.540227 266.05299 -199.35338 48.921069 -380.41332 0 1247900 -380.41337 -380.41337 -2.0365989 -2.5922739 -0.065834158 -3.4516887 -380.41337 0 1248000 -380.41337 -380.41337 -0.04133971 0.027837107 -0.52357161 0.37171538 -380.41337 0 1248055 -380.41337 -380.41337 -0.060642015 0.12777605 -0.085697417 -0.22400468 -380.41337 0 Loop time of 0.276636 on 1 procs for 241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413319796 -380.41337348 -380.41337348 Force two-norm initial, final = 0.293857 0.000243393 Force max component initial, final = 0.232388 0.000195663 Final line search alpha, max atom move = 1 0.000195663 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23374 | 0.23374 | 0.23374 | 0.0 | 84.49 Neigh | 0.0095124 | 0.0095124 | 0.0095124 | 0.0 | 3.44 Comm | 0.0080965 | 0.0080965 | 0.0080965 | 0.0 | 2.93 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.10 Other | | 0.02498 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248055 -380.40973 -380.40973 21.38295 151.30021 -145.82867 58.677314 -380.40973 0 1248100 -380.40977 -380.40977 1.9504754 1.5662146 3.2690968 1.0161148 -380.40977 0 1248200 -380.40977 -380.40977 -1.4509479 -0.60875288 -1.9876447 -1.7564462 -380.40977 0 1248300 -380.40977 -380.40977 -0.13739778 0.47329208 -1.0333391 0.14785372 -380.40977 0 1248400 -380.40977 -380.40977 -0.21866054 -0.30079394 -0.17585668 -0.179331 -380.40977 0 1248500 -380.40977 -380.40977 -0.0077377416 -0.0051338452 -0.010425371 -0.0076540083 -380.40977 0 1248600 -380.40977 -380.40977 -9.7301455e-05 -0.00013718163 -7.3325827e-05 -8.139691e-05 -380.40977 0 1248700 -380.40977 -380.40977 -2.0050975e-06 -1.5604592e-06 -2.2615833e-06 -2.19325e-06 -380.40977 0 1248772 -380.40977 -380.40977 -4.1342344e-08 -2.896413e-08 -6.4961569e-08 -3.0101332e-08 -380.40977 0 Loop time of 0.853347 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409727647 -380.409768236 -380.409768236 Force two-norm initial, final = 0.191274 9.33215e-11 Force max component initial, final = 0.13216 5.67518e-11 Final line search alpha, max atom move = 1 5.67518e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7432 | 0.7432 | 0.7432 | 0.0 | 87.09 Neigh | 0.0037692 | 0.0037692 | 0.0037692 | 0.0 | 0.44 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 2.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.08169 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248772 -380.38731 -380.38731 12.955615 31.597241 -85.101087 92.37069 -380.38731 0 1248800 -380.38735 -380.38735 14.199507 6.7153121 21.450583 14.432628 -380.38735 0 1248900 -380.38735 -380.38735 -0.015624718 1.2371041 -0.78086189 -0.50311638 -380.38735 0 1249000 -380.38735 -380.38735 0.0033462964 0.038792863 -0.012122688 -0.016631286 -380.38735 0 1249100 -380.38735 -380.38735 -0.0052244478 -0.12171879 0.0072196143 0.098825835 -380.38735 0 1249200 -380.38735 -380.38735 2.1033659e-05 0.0010366565 -0.0011506829 0.00017712738 -380.38735 0 1249300 -380.38735 -380.38735 -7.4868137e-07 -2.1149441e-06 -9.6583853e-09 -1.2144167e-07 -380.38735 0 1249400 -380.38735 -380.38735 5.0775256e-09 7.907559e-09 2.8268801e-08 -2.0943784e-08 -380.38735 0 1249408 -380.38735 -380.38735 -3.1181667e-08 -3.7055987e-08 -2.0184622e-08 -3.6304393e-08 -380.38735 0 Loop time of 0.740521 on 1 procs for 636 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 = -380.387306104 -380.387354721 -380.387354721 Force two-norm initial, final = 0.114852 4.90454e-11 Force max component initial, final = 0.0806877 3.23694e-11 Final line search alpha, max atom move = 1 3.23694e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63856 | 0.63856 | 0.63856 | 0.0 | 86.23 Neigh | 0.0094128 | 0.0094128 | 0.0094128 | 0.0 | 1.27 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 2.88 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.10 Other | | 0.07031 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249408 -380.34709 -380.34709 3.9503821 -92.105254 -25.085051 129.04145 -380.34709 0 1249500 -380.34716 -380.34716 -1.3278239 1.635479 -2.1318401 -3.4871105 -380.34716 0 1249600 -380.34716 -380.34716 0.63275728 -0.019141015 1.5322233 0.38518958 -380.34716 0 1249700 -380.34716 -380.34716 -0.48069428 0.36761267 -1.1448391 -0.6648564 -380.34716 0 1249800 -380.34716 -380.34716 -0.11303609 -0.24090427 -0.024952372 -0.073251619 -380.34716 0 1249900 -380.34716 -380.34716 -0.0012740808 0.0010610681 0.0018683472 -0.0067516576 -380.34716 0 1250000 -380.34716 -380.34716 -0.0020835114 -0.0018743821 -0.0023238015 -0.0020523506 -380.34716 0 1250100 -380.34716 -380.34716 -5.4262125e-05 8.2689883e-05 -0.00023794666 -7.5296029e-06 -380.34716 0 1250200 -380.34716 -380.34716 1.8787363e-08 1.5689407e-07 -5.7649463e-08 -4.2882515e-08 -380.34716 0 1250268 -380.34716 -380.34716 -6.7098505e-09 -9.2427178e-09 -6.3422983e-09 -4.5445354e-09 -380.34716 0 Loop time of 0.985916 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.347085215 -380.347156543 -380.347156543 Force two-norm initial, final = 0.142128 1.39998e-11 Force max component initial, final = 0.112723 8.07463e-12 Final line search alpha, max atom move = 1 8.07463e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84694 | 0.84694 | 0.84694 | 0.0 | 85.90 Neigh | 0.01617 | 0.01617 | 0.01617 | 0.0 | 1.64 Comm | 0.02848 | 0.02848 | 0.02848 | 0.0 | 2.89 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.10 Other | | 0.09316 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250268 -380.28935 -380.28935 2.6769947 -193.91215 30.011406 171.93172 -380.28935 0 1250300 -380.28946 -380.28946 10.851039 14.864277 13.496628 4.1922122 -380.28946 0 1250400 -380.28947 -380.28947 -3.0820409 -4.8164191 -2.5343976 -1.8953059 -380.28947 0 1250500 -380.28947 -380.28947 0.50600969 0.03922375 -0.60099361 2.0797989 -380.28947 0 1250600 -380.28947 -380.28947 0.064315405 0.58425129 0.021747285 -0.41305236 -380.28947 0 1250700 -380.28947 -380.28947 -0.10362468 0.11237812 -0.18079766 -0.24245448 -380.28947 0 1250800 -380.28947 -380.28947 -0.011530604 -0.04665981 -0.00028030917 0.012348308 -380.28947 0 1250900 -380.28947 -380.28947 0.0034840687 0.0040513385 0.0021771326 0.004223735 -380.28947 0 1251000 -380.28947 -380.28947 -4.2824704e-09 -0.00050573472 0.00048502947 2.06924e-05 -380.28947 0 1251100 -380.28947 -380.28947 3.590051e-08 3.6019521e-08 2.466214e-08 4.7019869e-08 -380.28947 0 1251152 -380.28947 -380.28947 -2.9076449e-09 -6.416006e-09 -2.2016552e-09 -1.0527358e-10 -380.28947 0 Loop time of 1.01697 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.289351531 -380.289470851 -380.289470851 Force two-norm initial, final = 0.22985 7.00791e-12 Force max component initial, final = 0.169393 5.60565e-12 Final line search alpha, max atom move = 1 5.60565e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88273 | 0.88273 | 0.88273 | 0.0 | 86.80 Neigh | 0.0089755 | 0.0089755 | 0.0089755 | 0.0 | 0.88 Comm | 0.02838 | 0.02838 | 0.02838 | 0.0 | 2.79 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.10 Other | | 0.0957 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1251152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251152 -380.2139 -380.2139 16.194644 -262.30651 73.423797 237.46665 -380.2139 0 1251200 -380.21413 -380.21413 -0.069068867 -0.26076636 1.1246325 -1.0710727 -380.21413 0 1251300 -380.21414 -380.21414 0.21209772 0.9409636 -0.57058482 0.26591438 -380.21414 0 1251400 -380.21414 -380.21414 0.00037400356 0.0015930265 0.0013300646 -0.0018010804 -380.21414 0 1251500 -380.21414 -380.21414 5.4758939e-06 1.7169083e-06 4.2849078e-05 -2.8138305e-05 -380.21414 0 1251600 -380.21414 -380.21414 -1.5252628e-08 -1.0038915e-08 -1.2497529e-08 -2.322144e-08 -380.21414 0 1251676 -380.21414 -380.21414 -9.4517205e-10 -9.5168364e-10 -1.1598331e-09 -7.2399938e-10 -380.21414 0 Loop time of 0.622988 on 1 procs for 524 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 = -380.213896212 -380.214137465 -380.214137465 Force two-norm initial, final = 0.319074 3.1509e-12 Force max component initial, final = 0.229143 1.01312e-12 Final line search alpha, max atom move = 1 1.01312e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53076 | 0.53076 | 0.53076 | 0.0 | 85.20 Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 2.51 Comm | 0.018066 | 0.018066 | 0.018066 | 0.0 | 2.90 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.05775 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251676 -380.12139 -380.12139 25.670942 -340.28273 89.758754 327.5368 -380.12139 0 1251700 -380.1219 -380.1219 -5.7040602 -2.8883128 -4.4575342 -9.7663335 -380.1219 0 1251800 -380.12192 -380.12192 -3.1801455 -3.8162687 -2.5763958 -3.1477721 -380.12192 0 1251900 -380.12192 -380.12192 -4.210604 -4.33649 -3.6125757 -4.6827463 -380.12192 0 1252000 -380.12192 -380.12192 -2.7896298 -2.6540476 -2.5068331 -3.2080087 -380.12192 0 1252100 -380.12193 -380.12193 -0.016238404 -0.59657968 -0.32097703 0.8688415 -380.12193 0 1252200 -380.12193 -380.12193 0.10170177 -0.1396699 0.23878107 0.20599413 -380.12193 0 1252300 -380.12193 -380.12193 0.076659365 0.049920024 0.088930628 0.091127442 -380.12193 0 1252400 -380.12193 -380.12193 7.5504616e-05 -0.00160945 0.0017806446 5.5319255e-05 -380.12193 0 1252500 -380.12193 -380.12193 1.80966e-07 1.8729829e-06 -1.9507255e-06 6.2064061e-07 -380.12193 0 1252600 -380.12193 -380.12193 9.7593833e-09 1.6071263e-08 1.2842812e-08 3.6407528e-10 -380.12193 0 1252639 -380.12193 -380.12193 7.3050741e-10 5.356255e-10 8.8102288e-10 7.7487384e-10 -380.12193 0 Loop time of 1.10329 on 1 procs for 963 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.121389163 -380.121925417 -380.121925417 Force two-norm initial, final = 0.426684 1.66e-12 Force max component initial, final = 0.297267 7.69581e-13 Final line search alpha, max atom move = 1 7.69581e-13 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95597 | 0.95597 | 0.95597 | 0.0 | 86.65 Neigh | 0.012312 | 0.012312 | 0.012312 | 0.0 | 1.12 Comm | 0.030878 | 0.030878 | 0.030878 | 0.0 | 2.80 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.10 Other | | 0.1028 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1252639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252639 -380.1864 -380.1864 -4.900598 -6.0849021 282.15964 -290.77653 -380.1864 0 1252700 -380.1868 -380.1868 1.2448486 0.85943363 -1.3113271 4.1864393 -380.1868 0 1252800 -380.1868 -380.1868 -0.97745789 -0.67302989 -1.1809951 -1.0783487 -380.1868 0 1252900 -380.1868 -380.1868 -0.030950869 0.82485759 0.16825016 -1.0859604 -380.1868 0 1253000 -380.1868 -380.1868 -0.16062684 -0.48724343 0.077614013 -0.07225111 -380.1868 0 1253100 -380.1868 -380.1868 -2.3232024e-05 -1.0803403e-05 0.00031884952 -0.00037774219 -380.1868 0 1253200 -380.1868 -380.1868 -3.7055472e-08 -3.1513857e-07 -4.5355199e-07 6.5752414e-07 -380.1868 0 1253300 -380.1868 -380.1868 -1.6064183e-10 -6.1630264e-10 -5.7403119e-09 5.874689e-09 -380.1868 0 1253381 -380.1868 -380.1868 5.2044759e-09 3.0762461e-09 7.3139633e-09 5.2232184e-09 -380.1868 0 Loop time of 0.886289 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.1864021 -380.186799713 -380.186799713 Force two-norm initial, final = 0.359916 8.62457e-12 Force max component initial, final = 0.254026 6.38839e-12 Final line search alpha, max atom move = 1 6.38839e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75985 | 0.75985 | 0.75985 | 0.0 | 85.73 Neigh | 0.017272 | 0.017272 | 0.017272 | 0.0 | 1.95 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 2.85 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.08285 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 30 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 : 1253381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253381 -380.08926 -380.08926 19.531713 -427.74842 102.4638 383.87976 -380.08926 0 1253400 -380.08995 -380.08995 12.158651 7.4949402 38.493172 -9.5121591 -380.08995 0 1253500 -380.09001 -380.09001 3.2903567 1.0328957 13.484548 -4.6463736 -380.09001 0 1253600 -380.09001 -380.09001 -2.0248461 -1.2945199 -2.0123597 -2.7676585 -380.09001 0 1253700 -380.09001 -380.09001 -0.077659822 -0.26552934 -0.31581089 0.34836076 -380.09001 0 1253800 -380.09001 -380.09001 8.9683506e-05 0.032293454 0.054737352 -0.086761755 -380.09001 0 1253900 -380.09001 -380.09001 -9.0332801e-07 -5.1420892e-06 -7.234159e-06 9.6662642e-06 -380.09001 0 1254000 -380.09001 -380.09001 -6.3075324e-08 3.0222086e-07 2.1130241e-07 -7.0274924e-07 -380.09001 0 1254053 -380.09001 -380.09001 2.2980371e-08 5.0680932e-08 3.1858372e-09 1.5074345e-08 -380.09001 0 Loop time of 0.827393 on 1 procs for 672 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 = -380.08925825 -380.090012805 -380.090012805 Force two-norm initial, final = 0.51777 5.0873e-11 Force max component initial, final = 0.373682 4.42898e-11 Final line search alpha, max atom move = 1 4.42898e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69132 | 0.69132 | 0.69132 | 0.0 | 83.55 Neigh | 0.035476 | 0.035476 | 0.035476 | 0.0 | 4.29 Comm | 0.024482 | 0.024482 | 0.024482 | 0.0 | 2.96 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.07515 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1254053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254053 -379.98263 -379.98263 7.4476107 -449.56231 42.970696 428.93444 -379.98263 0 1254100 -379.98372 -379.98372 0.79983841 8.3260383 -4.0363538 -1.8901692 -379.98372 0 1254200 -379.98374 -379.98374 1.1550404 0.41459822 -0.53438938 3.5849123 -379.98374 0 1254300 -379.98374 -379.98374 0.036705503 0.10987984 0.0091928142 -0.0089561393 -379.98374 0 1254400 -379.98374 -379.98374 -0.029409961 -0.049539423 0.019780677 -0.058471137 -379.98374 0 1254500 -379.98374 -379.98374 -4.3566199e-05 0.00019122663 7.2029179e-05 -0.0003939544 -379.98374 0 1254600 -379.98374 -379.98374 1.3798968e-08 -8.504898e-08 1.1281839e-08 1.1516405e-07 -379.98374 0 1254691 -379.98374 -379.98374 -2.8142105e-09 -2.8311245e-09 1.1809667e-08 -1.7421174e-08 -379.98374 0 Loop time of 0.783892 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.982631991 -379.9837412 -379.9837412 Force two-norm initial, final = 0.555657 2.19829e-11 Force max component initial, final = 0.392748 1.52166e-11 Final line search alpha, max atom move = 1 1.52166e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65633 | 0.65633 | 0.65633 | 0.0 | 83.73 Neigh | 0.032857 | 0.032857 | 0.032857 | 0.0 | 4.19 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 2.92 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.07092 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254691 -379.87663 -379.87663 39.174141 -330.37737 3.1820705 444.71773 -379.87663 0 1254700 -379.87772 -379.87772 290.08218 368.02519 292.69875 209.52259 -379.87772 0 1254800 -379.87795 -379.87795 -0.91028355 -1.0424335 -0.28081398 -1.4076031 -379.87795 0 1254900 -379.87795 -379.87795 -0.22886283 0.094870552 -0.26445905 -0.51699999 -379.87795 0 1255000 -379.87795 -379.87795 -0.36107648 0.070870237 -1.1321281 -0.021971579 -379.87795 0 1255100 -379.87795 -379.87795 0.523589 1.6346992 -0.35185991 0.28792774 -379.87795 0 1255200 -379.87795 -379.87795 0.011289263 -0.035411171 -0.0046220812 0.073901042 -379.87795 0 1255300 -379.87795 -379.87795 0.0021194844 0.0013740207 0.00080580256 0.0041786299 -379.87795 0 1255400 -379.87795 -379.87795 8.7360648e-07 8.1610827e-05 -3.8881695e-05 -4.0108313e-05 -379.87795 0 1255453 -379.87795 -379.87795 4.6215858e-07 1.5848408e-07 3.994244e-07 8.2856725e-07 -379.87795 0 Loop time of 0.90335 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.876625099 -379.877947308 -379.877947308 Force two-norm initial, final = 0.499806 8.20727e-10 Force max component initial, final = 0.388527 7.23767e-10 Final line search alpha, max atom move = 1 7.23767e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76575 | 0.76575 | 0.76575 | 0.0 | 84.77 Neigh | 0.027694 | 0.027694 | 0.027694 | 0.0 | 3.07 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 2.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.11 Other | | 0.08291 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1255453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255453 -379.78167 -379.78167 82.37518 -189.69548 1.397739 435.42328 -379.78167 0 1255500 -379.78296 -379.78296 -10.139051 4.201804 -29.237413 -5.3815433 -379.78296 0 1255600 -379.78299 -379.78299 0.17436022 -0.3681952 0.025030373 0.86624548 -379.78299 0 1255700 -379.78299 -379.78299 -0.02259016 -0.074252137 -0.025926102 0.032407758 -379.78299 0 1255800 -379.78299 -379.78299 -0.0004587204 0.00081022639 -0.00071189639 -0.0014744912 -379.78299 0 1255900 -379.78299 -379.78299 5.9658913e-05 4.9212308e-05 7.1321505e-05 5.8442926e-05 -379.78299 0 1256000 -379.78299 -379.78299 -6.5838485e-10 -1.7014634e-08 -4.4215433e-09 1.9461023e-08 -379.78299 0 1256028 -379.78299 -379.78299 -8.2980206e-10 4.8377563e-09 3.9791049e-09 -1.1306267e-08 -379.78299 0 Loop time of 0.718981 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.781671624 -379.78298886 -379.78298886 Force two-norm initial, final = 0.432742 1.33941e-11 Force max component initial, final = 0.380434 9.87751e-12 Final line search alpha, max atom move = 1 9.87751e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.594 | 0.594 | 0.594 | 0.0 | 82.62 Neigh | 0.038553 | 0.038553 | 0.038553 | 0.0 | 5.36 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 3.00 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.06404 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256028 -379.7046 -379.7046 60.459564 -202.36129 14.117351 369.62263 -379.7046 0 1256100 -379.70551 -379.70551 -4.8480281 -7.2957893 1.6545941 -8.9028889 -379.70551 0 1256200 -379.70551 -379.70551 1.594388 -0.98296332 1.865662 3.9004654 -379.70551 0 1256300 -379.70551 -379.70551 1.6805822 2.2896669 1.9889098 0.76316983 -379.70551 0 1256400 -379.70551 -379.70551 -0.060842571 -0.16791761 -0.90472821 0.8901181 -379.70551 0 1256500 -379.70551 -379.70551 -0.00016469678 -0.0013359422 0.0075331356 -0.0066912837 -379.70551 0 1256571 -379.70551 -379.70551 5.0254326e-05 5.5886766e-05 4.4581598e-05 5.0294614e-05 -379.70551 0 Loop time of 0.634476 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 = -379.704595737 -379.705512724 -379.705512724 Force two-norm initial, final = 0.381432 9.74668e-08 Force max component initial, final = 0.322982 4.88448e-08 Final line search alpha, max atom move = 1 4.88448e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52931 | 0.52931 | 0.52931 | 0.0 | 83.42 Neigh | 0.03064 | 0.03064 | 0.03064 | 0.0 | 4.83 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 2.93 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.09 Other | | 0.05527 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1256571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256571 -379.64659 -379.64659 -8.6356851 -317.73967 23.537104 268.29552 -379.64659 0 1256600 -379.64699 -379.64699 1.5301529 -8.5630293 20.15479 -7.0013017 -379.64699 0 1256700 -379.64702 -379.64702 -1.0297396 1.8271847 -1.1608399 -3.7555637 -379.64702 0 1256800 -379.64702 -379.64702 -1.1650407 -1.0266631 -1.6774689 -0.79098996 -379.64702 0 1256900 -379.64702 -379.64702 -0.58718443 -0.40297829 -0.2176977 -1.1408773 -379.64702 0 1257000 -379.64702 -379.64702 0.051858579 0.41625282 0.060412604 -0.32108969 -379.64702 0 1257100 -379.64702 -379.64702 0.027156301 0.002588375 0.030799169 0.048081359 -379.64702 0 1257200 -379.64702 -379.64702 0.014782249 0.013178934 -0.0039192892 0.035087102 -379.64702 0 1257300 -379.64702 -379.64702 0.00087232381 0.00083388466 0.00083256767 0.0009505191 -379.64702 0 1257400 -379.64702 -379.64702 -2.0060506e-08 -3.3543849e-07 -1.4422602e-07 4.1948299e-07 -379.64702 0 1257471 -379.64702 -379.64702 -4.5844837e-09 -4.9468992e-09 -2.804322e-09 -6.0022301e-09 -379.64702 0 Loop time of 1.08353 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.646591796 -379.647018392 -379.647018392 Force two-norm initial, final = 0.369105 7.64847e-12 Force max component initial, final = 0.277674 5.24471e-12 Final line search alpha, max atom move = 1 5.24471e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93042 | 0.93042 | 0.93042 | 0.0 | 85.87 Neigh | 0.021807 | 0.021807 | 0.021807 | 0.0 | 2.01 Comm | 0.030571 | 0.030571 | 0.030571 | 0.0 | 2.82 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.10 Other | | 0.09939 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257471 -379.60889 -379.60889 -0.29163925 -238.18781 26.59322 210.71967 -379.60889 0 1257500 -379.60907 -379.60907 39.019249 32.880374 64.919242 19.258131 -379.60907 0 1257600 -379.60909 -379.60909 -2.8259156 -3.8941602 -3.3876657 -1.1959209 -379.60909 0 1257700 -379.60909 -379.60909 -2.4062701 -2.4185686 -2.1903171 -2.6099245 -379.60909 0 1257800 -379.60909 -379.60909 0.012358826 0.15925871 0.16518891 -0.28737114 -379.60909 0 1257900 -379.60909 -379.60909 0.0084458303 -2.9347705e-05 0.0010026082 0.02436423 -379.60909 0 1258000 -379.60909 -379.60909 6.7985634e-06 3.4038885e-06 5.4941666e-06 1.1497635e-05 -379.60909 0 1258035 -379.60909 -379.60909 -5.3682599e-06 -7.0229058e-08 -8.0326867e-06 -8.001864e-06 -379.60909 0 Loop time of 0.663192 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.60889259 -379.609089678 -379.609089678 Force two-norm initial, final = 0.281166 9.97099e-09 Force max component initial, final = 0.208161 7.02004e-09 Final line search alpha, max atom move = 1 7.02004e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56595 | 0.56595 | 0.56595 | 0.0 | 85.34 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 2.69 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 2.86 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.05962 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258035 -379.59455 -379.59455 46.465835 -48.747362 19.424497 168.72037 -379.59455 0 1258100 -379.59462 -379.59462 -7.6518469 -13.815779 -8.5302992 -0.60946266 -379.59462 0 1258200 -379.59463 -379.59463 -0.07362095 -1.5354306 -0.46748782 1.7820556 -379.59463 0 1258300 -379.59463 -379.59463 -0.035005353 0.6534842 -0.3465332 -0.41196706 -379.59463 0 1258400 -379.59463 -379.59463 -0.023271146 -0.026382232 -0.012326687 -0.031104518 -379.59463 0 1258500 -379.59463 -379.59463 5.5364153e-06 -0.00010601819 0.00019198753 -6.9360099e-05 -379.59463 0 1258600 -379.59463 -379.59463 1.5258465e-07 4.6965291e-07 -1.2661173e-07 1.1471276e-07 -379.59463 0 1258700 -379.59463 -379.59463 4.6829025e-09 -3.1300171e-09 6.6632978e-09 1.0515427e-08 -379.59463 0 1258737 -379.59463 -379.59463 -2.9407263e-09 -1.3291419e-09 -5.7176819e-09 -1.775355e-09 -379.59463 0 Loop time of 0.86366 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.594552976 -379.594631721 -379.594631721 Force two-norm initial, final = 0.155532 6.39155e-12 Force max component initial, final = 0.147456 4.99737e-12 Final line search alpha, max atom move = 1 4.99737e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74162 | 0.74162 | 0.74162 | 0.0 | 85.87 Neigh | 0.017372 | 0.017372 | 0.017372 | 0.0 | 2.01 Comm | 0.024368 | 0.024368 | 0.024368 | 0.0 | 2.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.07932 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258737 -379.6051 -379.6051 87.366176 145.05448 10.804718 106.23933 -379.6051 0 1258800 -379.60513 -379.60513 -1.8447444 -0.95169251 -2.2745958 -2.307945 -379.60513 0 1258900 -379.60514 -379.60514 0.38510362 1.4577933 -0.39858341 0.096100978 -379.60514 0 1259000 -379.60514 -379.60514 -0.015474287 -0.11521359 -0.13745821 0.20624894 -379.60514 0 1259100 -379.60514 -379.60514 -0.0061991698 0.025783697 -0.043786786 -0.00059442099 -379.60514 0 1259200 -379.60514 -379.60514 0.0095800917 0.011761498 0.006982607 0.0099961701 -379.60514 0 1259300 -379.60514 -379.60514 1.3754939e-05 -3.8118288e-05 -9.6928118e-06 8.9075918e-05 -379.60514 0 1259400 -379.60514 -379.60514 2.2023529e-08 -9.1312837e-08 2.4227387e-07 -8.4890448e-08 -379.60514 0 1259500 -379.60514 -379.60514 -2.4247475e-09 -6.5021873e-10 -2.8864514e-09 -3.7375723e-09 -379.60514 0 1259504 -379.60514 -379.60514 1.6949315e-08 1.3867913e-08 1.5047156e-08 2.1932877e-08 -379.60514 0 Loop time of 0.904684 on 1 procs for 767 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 = -379.605104554 -379.605135192 -379.605135192 Force two-norm initial, final = 0.15828 3.12768e-11 Force max component initial, final = 0.12678 1.91703e-11 Final line search alpha, max atom move = 1 1.91703e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78929 | 0.78929 | 0.78929 | 0.0 | 87.25 Neigh | 0.0057132 | 0.0057132 | 0.0057132 | 0.0 | 0.63 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 2.76 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.10 Other | | 0.0837 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259504 -379.63995 -379.63995 86.430282 256.93285 10.641633 -8.2836321 -379.63995 0 1259600 -379.64007 -379.64007 6.6818173 9.1658229 2.5626177 8.3170114 -379.64007 0 1259700 -379.64007 -379.64007 1.4747549 2.0966996 0.86496216 1.4626028 -379.64007 0 1259800 -379.64007 -379.64007 -0.21070086 -0.45959868 -0.95340223 0.78089833 -379.64007 0 1259900 -379.64007 -379.64007 0.37995803 -0.058407417 0.6461261 0.55215539 -379.64007 0 1260000 -379.64007 -379.64007 0.0033886313 -0.017204455 0.0085592104 0.018811138 -379.64007 0 1260100 -379.64007 -379.64007 0.00035085287 0.00020040907 0.00041089819 0.00044125135 -379.64007 0 1260114 -379.64007 -379.64007 5.4530545e-05 6.2368541e-05 7.9635828e-05 2.1587266e-05 -379.64007 0 Loop time of 0.741622 on 1 procs for 610 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 = -379.639945877 -379.640069664 -379.640069664 Force two-norm initial, final = 0.228174 1.04903e-07 Force max component initial, final = 0.224578 6.96123e-08 Final line search alpha, max atom move = 1 6.96123e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64041 | 0.64041 | 0.64041 | 0.0 | 86.35 Neigh | 0.011988 | 0.011988 | 0.011988 | 0.0 | 1.62 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 2.80 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.09 Other | | 0.06769 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260114 -379.69838 -379.69838 -4.9922581 173.37329 13.332603 -201.68267 -379.69838 0 1260200 -379.69904 -379.69904 -5.1857982 -11.324764 -2.4782873 -1.754343 -379.69904 0 1260300 -379.69905 -379.69905 -0.71808509 -0.22444748 -0.17356309 -1.7562447 -379.69905 0 1260400 -379.69905 -379.69905 1.2611893 0.97324077 0.40796011 2.402367 -379.69905 0 1260500 -379.69905 -379.69905 -0.0028944268 -0.058770707 0.0061317986 0.043955628 -379.69905 0 1260600 -379.69905 -379.69905 -8.3144192e-06 9.6976059e-06 -8.0444825e-06 -2.6596381e-05 -379.69905 0 1260700 -379.69905 -379.69905 -2.0425688e-08 -2.0897557e-08 -1.8252833e-08 -2.2126672e-08 -379.69905 0 1260800 -379.69905 -379.69905 4.1577513e-09 3.4115955e-09 2.4947821e-09 6.5668764e-09 -379.69905 0 1260808 -379.69905 -379.69905 -2.8403864e-09 -2.4082972e-09 6.5184391e-09 -1.2631301e-08 -379.69905 0 Loop time of 0.853797 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.698375689 -379.699047697 -379.699047697 Force two-norm initial, final = 0.245816 1.29723e-11 Force max component initial, final = 0.176289 1.10417e-11 Final line search alpha, max atom move = 1 1.10417e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72202 | 0.72202 | 0.72202 | 0.0 | 84.57 Neigh | 0.030731 | 0.030731 | 0.030731 | 0.0 | 3.60 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 2.85 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.09 Other | | 0.07582 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260808 -379.78127 -379.78127 -95.854868 89.391346 13.40754 -390.36349 -379.78127 0 1260900 -379.78283 -379.78283 -0.91257243 -1.8254802 6.245676 -7.1579132 -379.78283 0 1261000 -379.78284 -379.78284 -2.7670804 -2.9642809 1.9193912 -7.2563515 -379.78284 0 1261100 -379.78284 -379.78284 0.018285416 -0.15827694 -0.00867311 0.22180629 -379.78284 0 1261200 -379.78284 -379.78284 -0.00046232428 -0.00047978318 -0.00046288481 -0.00044430484 -379.78284 0 1261300 -379.78284 -379.78284 5.2569059e-09 -5.1725176e-08 4.0261837e-09 6.346971e-08 -379.78284 0 1261377 -379.78284 -379.78284 3.2702893e-09 1.0822894e-09 5.3898989e-09 3.3386794e-09 -379.78284 0 Loop time of 0.712738 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.781270437 -379.782840502 -379.782840502 Force two-norm initial, final = 0.369172 9.90085e-12 Force max component initial, final = 0.341174 4.70949e-12 Final line search alpha, max atom move = 1 4.70949e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59079 | 0.59079 | 0.59079 | 0.0 | 82.89 Neigh | 0.03806 | 0.03806 | 0.03806 | 0.0 | 5.34 Comm | 0.02096 | 0.02096 | 0.02096 | 0.0 | 2.94 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.06219 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261377 -379.88524 -379.88524 -77.500778 227.01513 3.4262108 -462.94367 -379.88524 0 1261400 -379.88693 -379.88693 89.032551 145.12289 53.810927 68.163837 -379.88693 0 1261500 -379.88707 -379.88707 -4.0093805 4.3112768 -8.9619995 -7.3774186 -379.88707 0 1261600 -379.88707 -379.88707 0.088934741 0.40185835 -0.068047303 -0.067006827 -379.88707 0 1261700 -379.88707 -379.88707 0.012766744 -0.0030892324 0.03997744 0.0014120243 -379.88707 0 1261800 -379.88707 -379.88707 3.8056405e-06 -0.00013288333 -0.00021171011 0.00035601035 -379.88707 0 1261900 -379.88707 -379.88707 7.7379245e-10 1.6224214e-08 7.2098e-09 -2.1112636e-08 -379.88707 0 1262000 -379.88707 -379.88707 1.3861698e-09 -1.6802508e-08 -7.0971335e-09 2.805815e-08 -379.88707 0 1262038 -379.88707 -379.88707 4.7274521e-09 5.9202502e-09 -2.644307e-09 1.0906413e-08 -379.88707 0 Loop time of 0.82926 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.885243735 -379.887071766 -379.887071766 Force two-norm initial, final = 0.468599 1.1163e-11 Force max component initial, final = 0.404516 9.53124e-12 Final line search alpha, max atom move = 1 9.53124e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69554 | 0.69554 | 0.69554 | 0.0 | 83.87 Neigh | 0.035301 | 0.035301 | 0.035301 | 0.0 | 4.26 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 2.90 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.09 Other | | 0.07345 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262038 -379.99952 -379.99952 -13.330965 423.52605 -30.063716 -433.45523 -379.99952 0 1262100 -380.00095 -380.00095 -0.94381328 5.8710788 -5.2036008 -3.4989179 -380.00095 0 1262200 -380.00096 -380.00096 0.89375373 1.2063482 0.88831675 0.58659623 -380.00096 0 1262300 -380.00096 -380.00096 0.0068598593 -0.1633437 0.043133834 0.14078944 -380.00096 0 1262400 -380.00096 -380.00096 -0.0086871115 -0.00060607509 0.0088322003 -0.03428746 -380.00096 0 1262500 -380.00096 -380.00096 0.014604212 0.015477725 0.014290077 0.014044834 -380.00096 0 1262600 -380.00096 -380.00096 -1.9671317e-05 -1.8346077e-05 -1.8182625e-05 -2.2485249e-05 -380.00096 0 1262645 -380.00096 -380.00096 -1.1726231e-06 -2.6935779e-06 1.816464e-06 -2.6407554e-06 -380.00096 0 Loop time of 0.741742 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.99951684 -380.000964445 -380.000964445 Force two-norm initial, final = 0.543215 3.83484e-09 Force max component initial, final = 0.378675 2.35222e-09 Final line search alpha, max atom move = 1 2.35222e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62623 | 0.62623 | 0.62623 | 0.0 | 84.43 Neigh | 0.027939 | 0.027939 | 0.027939 | 0.0 | 3.77 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 2.84 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.09 Other | | 0.06572 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 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 : 1262645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262645 -380.11097 -380.11097 30.237014 502.33632 -73.935305 -337.68997 -380.11097 0 1262700 -380.1118 -380.1118 37.138552 41.204354 10.5397 59.671604 -380.1118 0 1262800 -380.11182 -380.11182 2.6630524 1.8888173 0.5314363 5.5689035 -380.11182 0 1262900 -380.11182 -380.11182 -1.9654635 -1.3971798 -0.35010157 -4.1491092 -380.11182 0 1263000 -380.11182 -380.11182 0.017745845 0.0074137124 0.028517012 0.01730681 -380.11182 0 1263100 -380.11182 -380.11182 0.00035486616 -0.0036581238 0.0051505935 -0.0004278713 -380.11182 0 1263200 -380.11182 -380.11182 0.00024623379 0.00025272569 0.00033089947 0.00015507621 -380.11182 0 1263300 -380.11182 -380.11182 1.6223332e-08 1.1203397e-07 -1.1883e-07 5.5466027e-08 -380.11182 0 1263400 -380.11182 -380.11182 8.0663401e-10 5.5024091e-09 -9.6165696e-09 6.5340624e-09 -380.11182 0 1263500 -380.11182 -380.11182 -8.832043e-10 5.6841867e-09 -1.1359408e-08 3.0256087e-09 -380.11182 0 1263505 -380.11182 -380.11182 4.9570906e-09 -2.3669073e-09 7.7982766e-09 9.4399025e-09 -380.11182 0 Loop time of 1.07198 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.110965844 -380.111822984 -380.111822984 Force two-norm initial, final = 0.540754 1.12809e-11 Force max component initial, final = 0.438808 8.24776e-12 Final line search alpha, max atom move = 1 8.24776e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90913 | 0.90913 | 0.90913 | 0.0 | 84.81 Neigh | 0.035063 | 0.035063 | 0.035063 | 0.0 | 3.27 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 2.85 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.09 Other | | 0.09607 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263505 -380.2097 -380.2097 38.417676 430.69692 -108.05372 -207.39018 -380.2097 0 1263600 -380.21004 -380.21004 -0.93922563 -1.8714537 2.1359614 -3.0821846 -380.21004 0 1263700 -380.21004 -380.21004 -1.2592248 -2.5953145 0.88672153 -2.0690816 -380.21004 0 1263800 -380.21004 -380.21004 -0.51001083 -0.40137829 -0.77138357 -0.35727063 -380.21004 0 1263900 -380.21004 -380.21004 -0.0081578882 0.015186992 -0.01338484 -0.026275817 -380.21004 0 1264000 -380.21004 -380.21004 -2.0116941e-05 0.0010510897 -0.0016970033 0.0005855627 -380.21004 0 1264100 -380.21004 -380.21004 1.1249107e-05 -1.8024762e-06 6.0892681e-05 -2.5342884e-05 -380.21004 0 1264200 -380.21004 -380.21004 1.0531507e-09 -6.4892574e-08 -5.8352974e-07 6.5158177e-07 -380.21004 0 1264300 -380.21004 -380.21004 6.4291195e-09 7.0831611e-09 6.2434817e-09 5.9607157e-09 -380.21004 0 1264370 -380.21004 -380.21004 6.7761436e-09 8.5251587e-09 1.3524052e-09 1.0450867e-08 -380.21004 0 Loop time of 1.02981 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.209697575 -380.210044813 -380.210044813 Force two-norm initial, final = 0.431995 1.23024e-11 Force max component initial, final = 0.376219 9.13029e-12 Final line search alpha, max atom move = 1 9.13029e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89335 | 0.89335 | 0.89335 | 0.0 | 86.75 Neigh | 0.01358 | 0.01358 | 0.01358 | 0.0 | 1.32 Comm | 0.028356 | 0.028356 | 0.028356 | 0.0 | 2.75 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.10 Other | | 0.09329 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264370 -380.2902 -380.2902 49.785075 361.75795 -97.148563 -115.25417 -380.2902 0 1264400 -380.29032 -380.29032 1.8942326 9.4306273 -1.5861783 -2.1617511 -380.29032 0 1264500 -380.29032 -380.29032 -0.043143143 -0.059227496 -2.0875916 2.0173897 -380.29032 0 1264600 -380.29032 -380.29032 0.18956811 0.080785539 -0.4288753 0.9167941 -380.29032 0 1264700 -380.29032 -380.29032 0.075536021 0.024716501 0.050576391 0.15131517 -380.29032 0 1264800 -380.29032 -380.29032 0.045466769 0.033144897 0.050168376 0.053087035 -380.29032 0 1264900 -380.29032 -380.29032 -6.2861213e-07 -2.2120254e-05 1.3696337e-05 6.5380803e-06 -380.29032 0 1264958 -380.29032 -380.29032 -2.0490869e-07 -8.6366261e-08 -3.1209166e-07 -2.1626815e-07 -380.29032 0 Loop time of 0.691604 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.29020472 -380.290323437 -380.290323437 Force two-norm initial, final = 0.343455 4.77417e-10 Force max component initial, final = 0.316001 2.7266e-10 Final line search alpha, max atom move = 1 2.7266e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59619 | 0.59619 | 0.59619 | 0.0 | 86.20 Neigh | 0.014093 | 0.014093 | 0.014093 | 0.0 | 2.04 Comm | 0.019281 | 0.019281 | 0.019281 | 0.0 | 2.79 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.10 Other | | 0.06124 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264958 -380.35109 -380.35109 39.65357 286.29958 -56.231699 -111.10717 -380.35109 0 1265000 -380.35116 -380.35116 -0.74920418 -4.1817786 -0.03796777 1.9721338 -380.35116 0 1265100 -380.35116 -380.35116 -0.31188889 -0.56849906 -0.69889766 0.33173005 -380.35116 0 1265200 -380.35116 -380.35116 -0.070622494 0.17403811 0.038744192 -0.42464978 -380.35116 0 1265300 -380.35116 -380.35116 0.037570269 0.013799889 0.020481948 0.078428969 -380.35116 0 1265400 -380.35116 -380.35116 -0.00012059435 -0.00025307361 -0.00026532826 0.0001566188 -380.35116 0 1265500 -380.35116 -380.35116 -1.7384832e-08 3.5312845e-07 -3.3604219e-07 -6.9240755e-08 -380.35116 0 1265600 -380.35116 -380.35116 -1.3458246e-08 -2.4758165e-09 -1.5817042e-08 -2.2081878e-08 -380.35116 0 1265680 -380.35116 -380.35116 1.4400872e-09 6.9795411e-10 7.6054047e-10 2.8617669e-09 -380.35116 0 Loop time of 0.85281 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.351090753 -380.351163804 -380.351163804 Force two-norm initial, final = 0.273219 2.87464e-12 Force max component initial, final = 0.250093 2.50012e-12 Final line search alpha, max atom move = 1 2.50012e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74234 | 0.74234 | 0.74234 | 0.0 | 87.05 Neigh | 0.0093424 | 0.0093424 | 0.0093424 | 0.0 | 1.10 Comm | 0.023179 | 0.023179 | 0.023179 | 0.0 | 2.72 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.07698 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265680 -380.39312 -380.39312 12.744138 178.65438 -4.6884316 -135.73354 -380.39312 0 1265700 -380.39318 -380.39318 -13.221951 -14.812131 21.623214 -46.476936 -380.39318 0 1265800 -380.39319 -380.39319 -0.55172919 0.12550417 -0.34826554 -1.4324262 -380.39319 0 1265900 -380.39319 -380.39319 -0.21721702 -0.62202181 -0.05892903 0.029299778 -380.39319 0 1266000 -380.39319 -380.39319 -0.31799884 -0.32185365 -0.32398475 -0.30815812 -380.39319 0 1266100 -380.39319 -380.39319 -0.025053155 -0.023353224 -0.022857937 -0.028948304 -380.39319 0 1266200 -380.39319 -380.39319 -0.0033390483 -0.0040412305 -0.0029152889 -0.0030606256 -380.39319 0 1266300 -380.39319 -380.39319 -1.9889199e-06 -6.2242912e-06 5.6078141e-07 -3.0324998e-07 -380.39319 0 1266400 -380.39319 -380.39319 -5.2194402e-09 1.5937088e-08 -3.492472e-08 3.3293113e-09 -380.39319 0 1266500 -380.39319 -380.39319 -2.7401813e-09 -4.8683368e-09 -2.4924949e-09 -8.5971229e-10 -380.39319 0 1266510 -380.39319 -380.39319 -1.1480538e-08 -7.2518977e-09 -9.39196e-09 -1.7797755e-08 -380.39319 0 Loop time of 1.03036 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.393120598 -380.39318957 -380.39318957 Force two-norm initial, final = 0.196739 1.90625e-11 Force max component initial, final = 0.156063 1.55486e-11 Final line search alpha, max atom move = 1 1.55486e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89319 | 0.89319 | 0.89319 | 0.0 | 86.69 Neigh | 0.013807 | 0.013807 | 0.013807 | 0.0 | 1.34 Comm | 0.028297 | 0.028297 | 0.028297 | 0.0 | 2.75 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.10 Other | | 0.0939 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1266510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266510 -380.41689 -380.41689 -6.1760806 54.083246 51.491645 -124.10313 -380.41689 0 1266600 -380.41695 -380.41695 -0.16390105 0.45581463 2.1248314 -3.0723492 -380.41695 0 1266700 -380.41695 -380.41695 -0.66962889 2.1875854 0.29842368 -4.4948957 -380.41695 0 1266800 -380.41695 -380.41695 1.066107 0.9570517 1.1449159 1.0963534 -380.41695 0 1266900 -380.41695 -380.41695 0.22338756 0.13401558 0.44143918 0.094707932 -380.41695 0 1267000 -380.41695 -380.41695 0.0068658979 0.005423213 0.0048891489 0.010285332 -380.41695 0 1267100 -380.41695 -380.41695 3.4567677e-05 -0.00050058803 0.00042494764 0.00017934342 -380.41695 0 1267200 -380.41695 -380.41695 7.8842606e-08 1.4693474e-07 6.9788533e-07 -6.0829226e-07 -380.41695 0 1267300 -380.41695 -380.41695 5.3208607e-08 7.2826347e-08 3.4891795e-08 5.1907679e-08 -380.41695 0 1267400 -380.41695 -380.41695 -2.6625154e-09 -2.5402353e-09 -1.2826034e-09 -4.1647075e-09 -380.41695 0 1267401 -380.41695 -380.41695 -3.1726325e-10 -6.482046e-09 1.7922628e-09 3.7379935e-09 -380.41695 0 Loop time of 1.06101 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416893167 -380.416947415 -380.416947415 Force two-norm initial, final = 0.12754 7.1714e-12 Force max component initial, final = 0.108409 5.66196e-12 Final line search alpha, max atom move = 1 5.66196e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9244 | 0.9244 | 0.9244 | 0.0 | 87.12 Neigh | 0.0089736 | 0.0089736 | 0.0089736 | 0.0 | 0.85 Comm | 0.028938 | 0.028938 | 0.028938 | 0.0 | 2.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.10 Other | | 0.09741 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267401 -380.42219 -380.42219 -7.5301544 -61.927914 111.30808 -71.970627 -380.42219 0 1267500 -380.42222 -380.42222 0.1205616 -1.9265299 -0.22134736 2.5095621 -380.42222 0 1267600 -380.42222 -380.42222 -0.040706882 -0.65785551 0.28864807 0.24708679 -380.42222 0 1267700 -380.42222 -380.42222 -0.0025333959 -0.0019787994 -0.0019595119 -0.0036618762 -380.42222 0 1267800 -380.42222 -380.42222 -7.5586437e-07 1.7105465e-06 -9.6383555e-06 5.6602159e-06 -380.42222 0 1267900 -380.42222 -380.42222 -6.2764615e-09 -8.4103769e-09 -4.6366048e-09 -5.7824029e-09 -380.42222 0 1267939 -380.42222 -380.42222 3.3202662e-09 2.2137755e-09 4.2963885e-09 3.4506346e-09 -380.42222 0 Loop time of 0.652041 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 = -380.422193481 -380.422221371 -380.422221371 Force two-norm initial, final = 0.12832 5.84129e-12 Force max component initial, final = 0.0972301 3.75263e-12 Final line search alpha, max atom move = 1 3.75263e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56942 | 0.56942 | 0.56942 | 0.0 | 87.33 Neigh | 0.0050309 | 0.0050309 | 0.0050309 | 0.0 | 0.77 Comm | 0.017694 | 0.017694 | 0.017694 | 0.0 | 2.71 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.05915 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1267939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267939 -380.40825 -380.40825 -0.19976654 -168.51157 165.70959 2.2026785 -380.40825 0 1268000 -380.40828 -380.40828 -0.89758279 -1.9470948 -0.61861222 -0.12704136 -380.40828 0 1268100 -380.40828 -380.40828 -0.015024675 -0.099873523 -0.16032751 0.21512701 -380.40828 0 1268200 -380.40828 -380.40828 0.0011940052 0.0011642591 0.00058043851 0.0018373179 -380.40828 0 1268300 -380.40828 -380.40828 8.4041824e-08 6.7918623e-07 -3.605525e-07 -6.6508249e-08 -380.40828 0 1268400 -380.40828 -380.40828 -7.3694831e-09 -1.5311132e-08 -6.2379805e-09 -5.5933676e-10 -380.40828 0 1268432 -380.40828 -380.40828 2.0773856e-09 2.3360923e-09 3.6118473e-09 2.8421711e-10 -380.40828 0 Loop time of 0.60112 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408251856 -380.4082767 -380.4082767 Force two-norm initial, final = 0.206553 5.65991e-12 Force max component initial, final = 0.147196 3.15457e-12 Final line search alpha, max atom move = 1 3.15457e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52829 | 0.52829 | 0.52829 | 0.0 | 87.89 Neigh | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.15 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 2.68 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.11 Other | | 0.05504 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1268432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268432 -380.37382 -380.37382 18.431538 -237.84883 203.48828 89.655163 -380.37382 0 1268500 -380.37387 -380.37387 -4.3506235 -2.1464325 -7.7364273 -3.1690107 -380.37387 0 1268600 -380.37387 -380.37387 0.49543652 1.4459345 0.013691656 0.026683433 -380.37387 0 1268700 -380.37387 -380.37387 -2.2810841 -2.1770118 -1.3407733 -3.3254671 -380.37387 0 1268800 -380.37387 -380.37387 -0.37281601 -0.14349577 -0.83413908 -0.14081319 -380.37387 0 1268871 -380.37387 -380.37387 0.034317053 0.038605883 0.021911532 0.042433744 -380.37387 0 Loop time of 0.547047 on 1 procs for 439 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.373818176 -380.373873668 -380.373873668 Force two-norm initial, final = 0.284603 5.37644e-05 Force max component initial, final = 0.207763 3.70649e-05 Final line search alpha, max atom move = 1 3.70649e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46897 | 0.46897 | 0.46897 | 0.0 | 85.73 Neigh | 0.012194 | 0.012194 | 0.012194 | 0.0 | 2.23 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 2.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.10 Other | | 0.05002 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268871 -380.31798 -380.31798 36.440122 -286.889 210.81364 185.39572 -380.31798 0 1268900 -380.31811 -380.31811 15.295563 41.066054 -5.3881047 10.20874 -380.31811 0 1269000 -380.31811 -380.31811 -0.27605979 -0.17720697 0.19466337 -0.84563577 -380.31811 0 1269100 -380.31811 -380.31811 -0.0023122388 0.028633049 -0.0071964506 -0.028373315 -380.31811 0 1269200 -380.31811 -380.31811 0.0004869061 -0.00018217496 0.00073370301 0.00090919024 -380.31811 0 1269300 -380.31811 -380.31811 -7.7478071e-10 -1.0060637e-08 9.9857804e-09 -2.2494856e-09 -380.31811 0 1269400 -380.31811 -380.31811 9.1831581e-09 1.4925484e-08 1.2763898e-08 -1.3990693e-10 -380.31811 0 1269416 -380.31811 -380.31811 7.2817893e-09 4.9540788e-09 1.3835955e-08 3.0553336e-09 -380.31811 0 Loop time of 0.675557 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.317981346 -380.318113837 -380.318113837 Force two-norm initial, final = 0.351485 1.34784e-11 Force max component initial, final = 0.250603 1.20843e-11 Final line search alpha, max atom move = 1 1.20843e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58297 | 0.58297 | 0.58297 | 0.0 | 86.29 Neigh | 0.011224 | 0.011224 | 0.011224 | 0.0 | 1.66 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 2.76 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.10 Other | | 0.06194 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269416 -380.2422 -380.2422 28.075519 -365.41639 162.89132 286.75162 -380.2422 0 1269500 -380.24251 -380.24251 -3.0768983 -5.214014 -0.8145528 -3.202128 -380.24251 0 1269600 -380.24251 -380.24251 0.77440458 0.76882906 0.74627699 0.80810767 -380.24251 0 1269700 -380.24251 -380.24251 0.00033604922 -0.00052125662 -0.0079448619 0.0094742661 -380.24251 0 1269800 -380.24251 -380.24251 -4.3438559e-07 3.9385923e-07 -6.6634003e-07 -1.030676e-06 -380.24251 0 1269900 -380.24251 -380.24251 -1.1604711e-07 -1.8501017e-07 -7.9397883e-08 -8.3733276e-08 -380.24251 0 1269909 -380.24251 -380.24251 2.1272793e-08 -5.7531669e-08 2.4220278e-08 9.712977e-08 -380.24251 0 Loop time of 0.60633 on 1 procs for 493 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 = -380.242203163 -380.242513077 -380.242513077 Force two-norm initial, final = 0.432625 1.06909e-10 Force max component initial, final = 0.319207 8.4836e-11 Final line search alpha, max atom move = 1 8.4836e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5128 | 0.5128 | 0.5128 | 0.0 | 84.58 Neigh | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.52 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 2.84 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05433 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 36 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 : 1269909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269909 -380.15157 -380.15157 -14.052302 -476.30405 59.06593 375.08122 -380.15157 0 1270000 -380.15218 -380.15218 -5.3997855 -8.5755532 0.23553261 -7.859336 -380.15218 0 1270100 -380.15218 -380.15218 -0.0094556385 -0.0026855682 -0.071233535 0.045552188 -380.15218 0 1270200 -380.15218 -380.15218 -0.025672068 -0.018318907 -0.047695398 -0.011001899 -380.15218 0 1270300 -380.15218 -380.15218 2.1196402e-05 0.00083350668 -0.00076608281 -3.8346655e-06 -380.15218 0 1270380 -380.15218 -380.15218 -1.2158392e-08 -2.46167e-08 6.5000229e-08 -7.6858704e-08 -380.15218 0 Loop time of 0.58262 on 1 procs for 471 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 = -380.151567415 -380.152181563 -380.152181563 Force two-norm initial, final = 0.537366 1.39933e-10 Force max component initial, final = 0.416081 6.71265e-11 Final line search alpha, max atom move = 1 6.71265e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49504 | 0.49504 | 0.49504 | 0.0 | 84.97 Neigh | 0.017947 | 0.017947 | 0.017947 | 0.0 | 3.08 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 2.84 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.10 Other | | 0.05244 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270380 -380.05409 -380.05409 -6.3525649 -446.32772 -4.7474514 432.01748 -380.05409 0 1270400 -380.05493 -380.05493 -77.128494 -39.371707 -117.97407 -74.039708 -380.05493 0 1270500 -380.05502 -380.05502 1.1951814 4.8410852 1.2926035 -2.5481445 -380.05502 0 1270600 -380.05502 -380.05502 -0.36369445 -2.1284334 1.2619293 -0.22457929 -380.05502 0 1270700 -380.05502 -380.05502 -0.97248501 -0.6769687 -0.9996119 -1.2408744 -380.05502 0 1270800 -380.05502 -380.05502 0.0073314444 -0.10735384 0.22664924 -0.097301066 -380.05502 0 1270900 -380.05502 -380.05502 -0.00077867964 -0.0008760052 -0.0012928864 -0.00016714728 -380.05502 0 1271000 -380.05502 -380.05502 -9.9006041e-07 -6.9122597e-06 1.0438221e-05 -6.4961421e-06 -380.05502 0 1271100 -380.05502 -380.05502 -5.0262686e-08 7.761421e-09 -8.4751298e-08 -7.3798182e-08 -380.05502 0 1271161 -380.05502 -380.05502 7.7799065e-10 2.3764459e-09 6.5516344e-09 -6.5941084e-09 -380.05502 0 Loop time of 0.958203 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.054089401 -380.055022927 -380.055022927 Force two-norm initial, final = 0.551714 1.11534e-11 Force max component initial, final = 0.389894 5.75908e-12 Final line search alpha, max atom move = 1 5.75908e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81377 | 0.81377 | 0.81377 | 0.0 | 84.93 Neigh | 0.031928 | 0.031928 | 0.031928 | 0.0 | 3.33 Comm | 0.026946 | 0.026946 | 0.026946 | 0.0 | 2.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.10 Other | | 0.08443 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271161 -379.95974 -379.95974 52.861099 -280.72304 -8.2587989 447.56513 -379.95974 0 1271200 -379.96082 -379.96082 -11.760079 -28.014505 17.486737 -24.75247 -379.96082 0 1271300 -379.96087 -379.96087 1.9316102 1.0473008 2.3340705 2.4134593 -379.96087 0 1271400 -379.96087 -379.96087 0.00069328456 0.0094469273 0.012484316 -0.019851389 -379.96087 0 1271500 -379.96087 -379.96087 0.00027730285 -0.00019731647 -0.00032025119 0.0013494762 -379.96087 0 1271600 -379.96087 -379.96087 1.2246738e-07 1.2473553e-07 1.2363212e-07 1.1903449e-07 -379.96087 0 1271700 -379.96087 -379.96087 -7.3990127e-09 -8.4170127e-09 -7.3021659e-09 -6.4778595e-09 -379.96087 0 1271799 -379.96087 -379.96087 -3.040552e-10 -1.049418e-12 6.9154162e-10 -1.6026578e-09 -379.96087 0 Loop time of 0.791399 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.959744025 -379.960871182 -379.960871182 Force two-norm initial, final = 0.475487 2.27211e-12 Force max component initial, final = 0.39098 1.39982e-12 Final line search alpha, max atom move = 1 1.39982e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66577 | 0.66577 | 0.66577 | 0.0 | 84.13 Neigh | 0.031703 | 0.031703 | 0.031703 | 0.0 | 4.01 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 2.89 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.10 Other | | 0.07017 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1271799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271799 -379.87762 -379.87762 80.673116 -174.72564 9.8013196 406.94367 -379.87762 0 1271800 -379.87767 -379.87767 -124.09373 -147.71048 -100.90726 -123.66346 -379.87767 0 1271900 -379.87863 -379.87863 -0.28933343 0.90388618 0.63973568 -2.4116221 -379.87863 0 1272000 -379.87863 -379.87863 0.068137496 0.35081838 -0.92411017 0.77770428 -379.87863 0 1272100 -379.87863 -379.87863 0.62197135 0.3996788 0.010490559 1.4557447 -379.87863 0 1272200 -379.87863 -379.87863 0.010352627 -0.015721331 -0.063953861 0.11073307 -379.87863 0 1272300 -379.87863 -379.87863 0.0001917361 0.0013809203 -0.0015850799 0.00077936795 -379.87863 0 1272400 -379.87863 -379.87863 1.5356612e-05 2.1876925e-05 -3.0075322e-05 5.4268234e-05 -379.87863 0 1272500 -379.87863 -379.87863 -5.5514166e-08 -5.5968679e-08 -6.7699619e-08 -4.2874202e-08 -379.87863 0 1272503 -379.87863 -379.87863 -8.5382491e-09 -2.1029357e-07 1.1293463e-07 7.1744198e-08 -379.87863 0 Loop time of 0.854361 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.877624117 -379.878629884 -379.878629884 Force two-norm initial, final = 0.401853 2.21802e-10 Force max component initial, final = 0.355518 1.83751e-10 Final line search alpha, max atom move = 1 1.83751e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7342 | 0.7342 | 0.7342 | 0.0 | 85.94 Neigh | 0.018322 | 0.018322 | 0.018322 | 0.0 | 2.14 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 2.78 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.07705 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 32 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 : 1272503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272503 -379.81212 -379.81212 16.180717 -269.87294 22.15341 296.26169 -379.81212 0 1272600 -379.81266 -379.81266 -4.0117951 -4.354868 -3.50261 -4.1779072 -379.81266 0 1272700 -379.81266 -379.81266 -0.59038998 -0.0060499007 0.23961604 -2.0047361 -379.81266 0 1272800 -379.81266 -379.81266 0.66536103 0.83601198 1.1847519 -0.024680779 -379.81266 0 1272900 -379.81266 -379.81266 -0.017751629 -0.019506665 -0.02502275 -0.0087254712 -379.81266 0 1273000 -379.81266 -379.81266 -3.5828674e-08 5.7324058e-07 -3.0396492e-07 -3.7676168e-07 -379.81266 0 1273096 -379.81266 -379.81266 3.0542633e-08 9.5359914e-08 -2.7782159e-08 2.4050144e-08 -379.81266 0 Loop time of 0.737956 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.812116473 -379.812661055 -379.812661055 Force two-norm initial, final = 0.359055 8.9696e-11 Force max component initial, final = 0.258846 8.33323e-11 Final line search alpha, max atom move = 1 8.33323e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6294 | 0.6294 | 0.6294 | 0.0 | 85.29 Neigh | 0.020848 | 0.020848 | 0.020848 | 0.0 | 2.83 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 2.84 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.06597 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1273096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273096 -379.76418 -379.76418 -27.284425 -301.95731 23.573813 196.53023 -379.76418 0 1273100 -379.76426 -379.76426 240.1319 220.34079 306.24734 193.80758 -379.76426 0 1273200 -379.7644 -379.7644 0.4970317 0.94771874 0.60632321 -0.062946839 -379.7644 0 1273300 -379.7644 -379.7644 0.17576541 -0.10579699 0.32198828 0.31110494 -379.7644 0 1273400 -379.7644 -379.7644 0.11373999 0.28751996 0.1357438 -0.08204379 -379.7644 0 1273500 -379.7644 -379.7644 0.0013687661 -0.0042257952 -0.0079590517 0.016291145 -379.7644 0 1273600 -379.7644 -379.7644 -1.4335024e-07 -0.00024630598 -0.00032209731 0.00056797324 -379.7644 0 1273700 -379.7644 -379.7644 -5.3736341e-08 -2.384428e-07 -3.792497e-07 4.5648348e-07 -379.7644 0 1273795 -379.7644 -379.7644 -3.6087915e-10 4.9230061e-10 -1.6926207e-09 1.176826e-10 -379.7644 0 Loop time of 0.834303 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.76418318 -379.764404901 -379.764404901 Force two-norm initial, final = 0.318597 2.54471e-12 Force max component initial, final = 0.263834 1.47885e-12 Final line search alpha, max atom move = 1 1.47885e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72597 | 0.72597 | 0.72597 | 0.0 | 87.01 Neigh | 0.0079479 | 0.0079479 | 0.0079479 | 0.0 | 0.95 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 2.74 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.10 Other | | 0.07654 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1273795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273795 -379.73682 -379.73682 -3.6293062 -161.69721 14.566948 136.24234 -379.73682 0 1273800 -379.73686 -379.73686 53.330908 9.8355079 119.29755 30.85967 -379.73686 0 1273900 -379.73689 -379.73689 -4.0106171 -4.1929602 -4.9191765 -2.9197146 -379.73689 0 1274000 -379.73689 -379.73689 -5.1171334 -4.8316676 -5.2664647 -5.2532678 -379.73689 0 1274100 -379.73689 -379.73689 0.4598774 -0.10983922 -0.73245441 2.2219258 -379.73689 0 1274200 -379.73689 -379.73689 -0.21953224 0.49436569 -0.36194218 -0.79102024 -379.73689 0 1274300 -379.73689 -379.73689 -0.0025038538 0.0050594758 -0.044057941 0.031486904 -379.73689 0 1274400 -379.73689 -379.73689 0.0011980926 0.0014655089 0.00074124172 0.0013875273 -379.73689 0 1274500 -379.73689 -379.73689 -2.5239372e-07 -2.5418583e-07 -2.220602e-07 -2.8093514e-07 -379.73689 0 1274578 -379.73689 -379.73689 -9.1140624e-09 -7.379302e-09 -6.42197e-09 -1.3540915e-08 -379.73689 0 Loop time of 0.909394 on 1 procs for 783 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 = -379.736816318 -379.736889455 -379.736889455 Force two-norm initial, final = 0.186488 3.08951e-11 Force max component initial, final = 0.141283 1.18305e-11 Final line search alpha, max atom move = 1 1.18305e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79418 | 0.79418 | 0.79418 | 0.0 | 87.33 Neigh | 0.0051117 | 0.0051117 | 0.0051117 | 0.0 | 0.56 Comm | 0.024972 | 0.024972 | 0.024972 | 0.0 | 2.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.10 Other | | 0.08401 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1274578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274578 -379.7328 -379.7328 35.478701 28.961287 -1.8074953 79.282311 -379.7328 0 1274600 -379.73282 -379.73282 -3.9664288 -3.3486227 -3.8664006 -4.6842633 -379.73282 0 1274700 -379.73282 -379.73282 -0.079113946 0.63965991 0.87166073 -1.7486625 -379.73282 0 1274800 -379.73282 -379.73282 0.32807454 0.4205466 1.7425912 -1.1789142 -379.73282 0 1274900 -379.73282 -379.73282 -0.36429925 0.19181853 -0.38568826 -0.89902802 -379.73282 0 1275000 -379.73282 -379.73282 -0.0078553875 -0.010389961 -0.015455549 0.0022793473 -379.73282 0 1275100 -379.73282 -379.73282 0.00077147344 0.0026618062 -0.00024234838 -0.00010503752 -379.73282 0 1275200 -379.73282 -379.73282 -0.00014489339 -0.00034306587 -0.00015716452 6.5550231e-05 -379.73282 0 1275202 -379.73282 -379.73282 9.4867232e-07 5.4593193e-06 4.9566501e-06 -7.5699525e-06 -379.73282 0 Loop time of 0.72921 on 1 procs for 624 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 = -379.732803704 -379.732817483 -379.732817483 Force two-norm initial, final = 0.0744716 3.68476e-08 Force max component initial, final = 0.0692736 7.65179e-09 Final line search alpha, max atom move = 1 7.65179e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.638 | 0.638 | 0.638 | 0.0 | 87.49 Neigh | 0.0036423 | 0.0036423 | 0.0036423 | 0.0 | 0.50 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 2.73 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.0668 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1275202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275202 -379.75279 -379.75279 59.685822 191.50005 -11.269955 -1.1726238 -379.75279 0 1275300 -379.75285 -379.75285 -0.33982202 1.4609259 -2.0266567 -0.45373524 -379.75285 0 1275400 -379.75285 -379.75285 0.11443057 -0.85281183 -0.56508573 1.7611893 -379.75285 0 1275500 -379.75285 -379.75285 -1.1547774 -1.3681814 -0.6942711 -1.4018797 -379.75285 0 1275600 -379.75285 -379.75285 -0.061081734 -0.42384591 0.23465264 0.0059480649 -379.75285 0 1275700 -379.75285 -379.75285 -0.0039534861 -0.0072816727 -0.0044857165 -9.3069024e-05 -379.75285 0 1275800 -379.75285 -379.75285 -0.0086402959 -0.0094513091 -0.0061655302 -0.010304048 -379.75285 0 1275900 -379.75285 -379.75285 -9.2962452e-06 -6.5852458e-05 8.9633747e-05 -5.1670024e-05 -379.75285 0 1276000 -379.75285 -379.75285 4.5659555e-07 -3.5401588e-08 9.8608543e-07 4.1910282e-07 -379.75285 0 1276100 -379.75285 -379.75285 -2.7673878e-08 -5.3485101e-08 2.2375018e-09 -3.1774034e-08 -379.75285 0 1276151 -379.75285 -379.75285 3.4476521e-09 5.7475872e-09 3.798108e-10 4.2155584e-09 -379.75285 0 Loop time of 1.10956 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.752789928 -379.752848896 -379.752848896 Force two-norm initial, final = 0.169963 6.77029e-12 Force max component initial, final = 0.167329 5.02175e-12 Final line search alpha, max atom move = 1 5.02175e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96859 | 0.96859 | 0.96859 | 0.0 | 87.29 Neigh | 0.0060058 | 0.0060058 | 0.0060058 | 0.0 | 0.54 Comm | 0.030509 | 0.030509 | 0.030509 | 0.0 | 2.75 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.10 Other | | 0.1032 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276151 -379.79591 -379.79591 23.621018 216.56432 -10.04704 -135.65423 -379.79591 0 1276200 -379.79623 -379.79623 10.507036 14.657545 17.999848 -1.1362859 -379.79623 0 1276300 -379.79625 -379.79625 0.83868417 -0.12049119 2.6684371 -0.0318934 -379.79625 0 1276400 -379.79625 -379.79625 1.091321 0.65160551 0.96862773 1.6537298 -379.79625 0 1276500 -379.79625 -379.79625 0.027016528 -0.14060319 -0.19227364 0.41392642 -379.79625 0 1276600 -379.79625 -379.79625 -0.036346885 -0.24906043 0.17567004 -0.035650266 -379.79625 0 1276700 -379.79625 -379.79625 -0.044890859 -0.16977644 0.092602085 -0.057498225 -379.79625 0 1276800 -379.79625 -379.79625 0.057264186 0.045401039 0.079747382 0.046644137 -379.79625 0 1276900 -379.79625 -379.79625 -1.7711525e-05 -0.00039709957 0.00065260512 -0.00030864013 -379.79625 0 1277000 -379.79625 -379.79625 -1.8273397e-08 3.6986692e-07 4.508629e-07 -8.7555e-07 -379.79625 0 1277100 -379.79625 -379.79625 -7.2301776e-10 -2.5307171e-09 3.6009014e-11 3.256548e-10 -379.79625 0 1277115 -379.79625 -379.79625 1.4466187e-10 -1.1887567e-09 2.1532992e-10 1.4074124e-09 -379.79625 0 Loop time of 1.19307 on 1 procs for 964 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.79591026 -379.796251543 -379.796251543 Force two-norm initial, final = 0.231277 3.14973e-12 Force max component initial, final = 0.189234 1.22989e-12 Final line search alpha, max atom move = 1 1.22989e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98852 | 0.98852 | 0.98852 | 0.0 | 82.86 Neigh | 0.062828 | 0.062828 | 0.062828 | 0.0 | 5.27 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 2.96 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.10 Other | | 0.1051 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1277115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277115 -379.86222 -379.86222 -66.618498 111.08047 -1.5840264 -309.35194 -379.86222 0 1277200 -379.8632 -379.8632 -16.01307 -2.3989263 -25.826024 -19.81426 -379.8632 0 1277300 -379.86324 -379.86324 0.50970829 -2.253102 0.31508448 3.4671424 -379.86324 0 1277400 -379.86324 -379.86324 -0.00071637998 -0.0039935299 -0.048098794 0.049943184 -379.86324 0 1277500 -379.86324 -379.86324 -7.3867666e-06 -0.00040008266 0.00042887751 -5.095515e-05 -379.86324 0 1277600 -379.86324 -379.86324 6.4354847e-07 1.7181095e-06 -1.5523542e-07 3.6777136e-07 -379.86324 0 1277700 -379.86324 -379.86324 2.4517735e-08 2.5431372e-08 2.5841839e-08 2.2279995e-08 -379.86324 0 1277708 -379.86324 -379.86324 6.2934094e-10 8.4184495e-09 6.0312612e-09 -1.2561688e-08 -379.86324 0 Loop time of 0.755976 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.862215735 -379.863237075 -379.863237075 Force two-norm initial, final = 0.303217 1.77844e-11 Force max component initial, final = 0.270298 1.09766e-11 Final line search alpha, max atom move = 1 1.09766e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6226 | 0.6226 | 0.6226 | 0.0 | 82.36 Neigh | 0.042879 | 0.042879 | 0.042879 | 0.0 | 5.67 Comm | 0.022375 | 0.022375 | 0.022375 | 0.0 | 2.96 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.06731 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277708 -379.95002 -379.95002 -60.51504 197.60364 12.081468 -391.23023 -379.95002 0 1277800 -379.95136 -379.95136 6.0397505 6.9612878 -0.23877747 11.396741 -379.95136 0 1277900 -379.95137 -379.95137 -0.010013082 -0.00017095413 -0.048214983 0.018346692 -379.95137 0 1278000 -379.95137 -379.95137 0.0013790136 0.026589394 -0.014698815 -0.0077535377 -379.95137 0 1278100 -379.95137 -379.95137 2.9972025e-06 1.9698714e-05 2.0705418e-05 -3.1412525e-05 -379.95137 0 1278200 -379.95137 -379.95137 3.0760433e-10 -1.028662e-09 8.4477178e-09 -6.4962428e-09 -379.95137 0 1278255 -379.95137 -379.95137 8.236012e-09 7.5370001e-09 1.6113661e-08 1.0573747e-09 -379.95137 0 Loop time of 0.652859 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.950022032 -379.951370539 -379.951370539 Force two-norm initial, final = 0.39898 1.56527e-11 Force max component initial, final = 0.341783 1.40746e-11 Final line search alpha, max atom move = 1 1.40746e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54513 | 0.54513 | 0.54513 | 0.0 | 83.50 Neigh | 0.029818 | 0.029818 | 0.029818 | 0.0 | 4.57 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 2.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.05807 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 50 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 : 1278255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278255 -380.05057 -380.05057 24.829998 420.13928 13.106861 -358.75614 -380.05057 0 1278300 -380.05157 -380.05157 -14.796468 -14.208639 29.200487 -59.381253 -380.05157 0 1278400 -380.0516 -380.0516 -1.5023869 -1.0702016 -1.3593509 -2.0776081 -380.0516 0 1278500 -380.0516 -380.0516 -0.075180042 -0.25670936 -0.11151637 0.1426856 -380.0516 0 1278600 -380.0516 -380.0516 -0.00074572817 0.0019858934 -0.0021510935 -0.0020719844 -380.0516 0 1278700 -380.0516 -380.0516 5.8406356e-07 -1.0925749e-05 1.1861822e-05 8.1611761e-07 -380.0516 0 1278757 -380.0516 -380.0516 -4.8563112e-08 -5.5571628e-08 -3.7434903e-08 -5.2682806e-08 -380.0516 0 Loop time of 0.618429 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.05056791 -380.051599822 -380.051599822 Force two-norm initial, final = 0.492754 7.48607e-11 Force max component initial, final = 0.366977 4.85237e-11 Final line search alpha, max atom move = 1 4.85237e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51316 | 0.51316 | 0.51316 | 0.0 | 82.98 Neigh | 0.031343 | 0.031343 | 0.031343 | 0.0 | 5.07 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 2.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05505 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1278757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278757 -380.15136 -380.15136 80.171084 541.45263 -34.004251 -266.93513 -380.15136 0 1278800 -380.1519 -380.1519 -9.2899631 -7.311025 -6.7416738 -13.817191 -380.1519 0 1278900 -380.15193 -380.15193 1.0755381 3.4010172 3.0019875 -3.1763904 -380.15193 0 1279000 -380.15193 -380.15193 -0.23638105 -3.0735106 -0.076960355 2.4413278 -380.15193 0 1279100 -380.15193 -380.15193 -1.1353735 -1.0265483 -1.0238021 -1.3557702 -380.15193 0 1279200 -380.15193 -380.15193 -0.014023826 -8.9931101e-05 -0.019379999 -0.022601548 -380.15193 0 1279223 -380.15193 -380.15193 -0.0025689815 -0.002232863 -0.0030675085 -0.0024065731 -380.15193 0 Loop time of 0.542489 on 1 procs for 466 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 = -380.151363157 -380.151929074 -380.151929074 Force two-norm initial, final = 0.533033 4.01787e-06 Force max component initial, final = 0.47291 2.67958e-06 Final line search alpha, max atom move = 1 2.67958e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45958 | 0.45958 | 0.45958 | 0.0 | 84.72 Neigh | 0.017436 | 0.017436 | 0.017436 | 0.0 | 3.21 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 2.89 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.04918 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 33 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 : 1279223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279223 -380.24155 -380.24155 64.358446 476.95585 -129.18511 -154.6954 -380.24155 0 1279300 -380.24178 -380.24178 1.1878735 -7.0176979 0.58312482 9.9981937 -380.24178 0 1279400 -380.24178 -380.24178 0.0975709 1.7417938 0.0032746195 -1.4523557 -380.24178 0 1279500 -380.24179 -380.24179 0.74442229 0.19230014 0.23007147 1.8108953 -380.24179 0 1279600 -380.24179 -380.24179 -0.15668023 -0.1821651 -0.15108391 -0.13679167 -380.24179 0 1279700 -380.24179 -380.24179 -0.00038829311 -0.0012796381 -0.0006610976 0.00077585635 -380.24179 0 1279800 -380.24179 -380.24179 -3.9718224e-05 -3.7429114e-07 -3.2464388e-05 -8.6315994e-05 -380.24179 0 1279900 -380.24179 -380.24179 3.1112776e-08 -2.9963719e-07 6.523958e-07 -2.5942028e-07 -380.24179 0 1280000 -380.24179 -380.24179 3.0905474e-08 1.8745371e-08 3.3348325e-08 4.0622726e-08 -380.24179 0 1280004 -380.24179 -380.24179 1.6119924e-08 5.7323986e-08 -4.7671603e-08 3.8707389e-08 -380.24179 0 Loop time of 0.942036 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241554016 -380.241785454 -380.241785454 Force two-norm initial, final = 0.454182 7.45181e-11 Force max component initial, final = 0.416584 5.0053e-11 Final line search alpha, max atom move = 1 5.0053e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79149 | 0.79149 | 0.79149 | 0.0 | 84.02 Neigh | 0.036041 | 0.036041 | 0.036041 | 0.0 | 3.83 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 2.92 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.08587 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 64 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 : 1280004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280004 -380.31365 -380.31365 57.803735 401.73374 -177.24097 -51.081561 -380.31365 0 1280100 -380.31374 -380.31374 0.31897086 0.10862297 -0.30979881 1.1580884 -380.31374 0 1280200 -380.31374 -380.31374 -0.038878426 0.26650168 -0.3292812 -0.053855758 -380.31374 0 1280300 -380.31374 -380.31374 -0.00040491015 -0.0012298224 -0.014882754 0.014897846 -380.31374 0 1280400 -380.31374 -380.31374 -7.5834002e-07 -9.0419142e-06 -9.5169986e-06 1.6283893e-05 -380.31374 0 1280500 -380.31374 -380.31374 2.5260903e-07 5.7739859e-08 2.4524539e-07 4.5484184e-07 -380.31374 0 1280600 -380.31374 -380.31374 4.2070987e-10 -5.0603163e-09 2.4887673e-09 3.8336786e-09 -380.31374 0 1280620 -380.31374 -380.31374 4.6178931e-09 2.922691e-09 5.3551522e-09 5.5758362e-09 -380.31374 0 Loop time of 0.722432 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313653618 -380.313737403 -380.313737403 Force two-norm initial, final = 0.386395 7.44409e-12 Force max component initial, final = 0.350893 4.87062e-12 Final line search alpha, max atom move = 1 4.87062e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62752 | 0.62752 | 0.62752 | 0.0 | 86.86 Neigh | 0.0062578 | 0.0062578 | 0.0062578 | 0.0 | 0.87 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 2.80 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.06757 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280620 -380.36458 -380.36458 52.496493 336.9316 -168.21596 -11.226164 -380.36458 0 1280700 -380.36463 -380.36463 0.039086915 -0.0065586245 0.047906866 0.075912504 -380.36463 0 1280800 -380.36463 -380.36463 -0.001846928 0.00092055692 -0.0070119557 0.00055061487 -380.36463 0 1280900 -380.36463 -380.36463 -3.6122591e-05 -8.4495498e-05 1.6128491e-05 -4.0000764e-05 -380.36463 0 1281000 -380.36463 -380.36463 3.5769882e-07 5.9395499e-07 9.5696222e-08 3.8344525e-07 -380.36463 0 1281100 -380.36463 -380.36463 -3.172105e-08 -4.4078952e-08 -9.5553295e-08 4.4469095e-08 -380.36463 0 1281200 -380.36463 -380.36463 4.425995e-09 4.5982456e-09 1.2675591e-08 -3.9958519e-09 -380.36463 0 1281244 -380.36463 -380.36463 1.1102127e-09 4.9988853e-10 2.0568285e-09 7.7392102e-10 -380.36463 0 Loop time of 0.73461 on 1 procs for 624 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.364583123 -380.36463024 -380.36463024 Force two-norm initial, final = 0.329095 2.26239e-12 Force max component initial, final = 0.294301 1.79695e-12 Final line search alpha, max atom move = 1 1.79695e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64132 | 0.64132 | 0.64132 | 0.0 | 87.30 Neigh | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.17 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 2.80 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.07058 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1281244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281244 -380.39479 -380.39479 33.957814 250.38221 -129.50165 -19.007125 -380.39479 0 1281300 -380.39482 -380.39482 -0.002783377 -0.016773869 0.18932957 -0.18090583 -380.39482 0 1281400 -380.39482 -380.39482 -0.74474917 -0.800091 -0.62361577 -0.81054073 -380.39482 0 1281500 -380.39482 -380.39482 0.037061743 0.012963691 0.047356876 0.050864663 -380.39482 0 1281512 -380.39482 -380.39482 0.018852775 -0.034285558 0.056156458 0.034687424 -380.39482 0 Loop time of 0.304863 on 1 procs for 268 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394794584 -380.394822736 -380.394822736 Force two-norm initial, final = 0.246842 7.81454e-05 Force max component initial, final = 0.21871 4.90603e-05 Final line search alpha, max atom move = 1 4.90603e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26377 | 0.26377 | 0.26377 | 0.0 | 86.52 Neigh | 0.0038381 | 0.0038381 | 0.0038381 | 0.0 | 1.26 Comm | 0.0085936 | 0.0085936 | 0.0085936 | 0.0 | 2.82 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.10 Other | | 0.0283 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 1281512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281512 -380.40569 -380.40569 12.749029 134.22329 -75.572798 -20.403404 -380.40569 0 1281600 -380.4057 -380.4057 0.34192974 -0.77661522 0.35050868 1.4518958 -380.4057 0 1281700 -380.4057 -380.4057 0.25876369 0.19286152 0.37788348 0.20554606 -380.4057 0 1281800 -380.4057 -380.4057 -0.057226381 -0.10294151 0.06918844 -0.13792607 -380.4057 0 1281900 -380.4057 -380.4057 9.3232594e-05 -0.00014234609 0.00028500705 0.00013703682 -380.4057 0 1282000 -380.4057 -380.4057 -1.0293984e-07 -3.4428609e-06 -2.2506817e-06 5.3847231e-06 -380.4057 0 1282053 -380.4057 -380.4057 1.5905312e-08 1.5543973e-08 1.0243541e-08 2.1928423e-08 -380.4057 0 Loop time of 0.646954 on 1 procs for 541 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 = -380.405687312 -380.405697136 -380.405697136 Force two-norm initial, final = 0.135833 2.59084e-11 Force max component initial, final = 0.117247 1.91555e-11 Final line search alpha, max atom move = 1 1.91555e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56601 | 0.56601 | 0.56601 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 2.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.10 Other | | 0.06205 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1282053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282053 -380.39821 -380.39821 4.247842 15.667811 -14.942138 12.017853 -380.39821 0 1282100 -380.39821 -380.39821 1.0485024 0.27671686 -0.93477751 3.8035679 -380.39821 0 1282200 -380.39821 -380.39821 -0.084173005 -0.8661075 -0.66813145 1.2817199 -380.39821 0 1282300 -380.39821 -380.39821 -0.12946523 -0.23139807 -0.31265969 0.15566206 -380.39821 0 1282400 -380.39821 -380.39821 -0.095664498 -0.083866868 -0.091166963 -0.11195966 -380.39821 0 1282500 -380.39821 -380.39821 -3.4388485e-05 2.5419197e-05 -6.6686333e-05 -6.189832e-05 -380.39821 0 1282600 -380.39821 -380.39821 5.2273844e-07 6.3244246e-07 4.0807661e-07 5.2769625e-07 -380.39821 0 1282700 -380.39821 -380.39821 1.875763e-09 -5.9175077e-09 7.7609092e-09 3.7838875e-09 -380.39821 0 1282765 -380.39821 -380.39821 8.8542607e-10 1.9963292e-10 2.6436875e-09 -1.8704219e-10 -380.39821 0 Loop time of 0.788953 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398205 -380.398209517 -380.398209517 Force two-norm initial, final = 0.0227062 2.63407e-12 Force max component initial, final = 0.0136864 2.30939e-12 Final line search alpha, max atom move = 1 2.30939e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68967 | 0.68967 | 0.68967 | 0.0 | 87.42 Neigh | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.26 Comm | 0.022285 | 0.022285 | 0.022285 | 0.0 | 2.82 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.07401 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1282765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282765 -380.37275 -380.37275 -0.73665913 -104.33619 42.672469 59.45374 -380.37275 0 1282800 -380.37277 -380.37277 -2.0325106 -1.4904574 -4.2820966 -0.32497792 -380.37277 0 1282900 -380.37277 -380.37277 0.025266011 -0.16157922 0.040486905 0.19689035 -380.37277 0 1283000 -380.37277 -380.37277 0.0046857737 0.0055070214 0.0015292948 0.007021005 -380.37277 0 1283100 -380.37277 -380.37277 0.0010948473 0.0015676574 0.00050914312 0.0012077415 -380.37277 0 1283200 -380.37277 -380.37277 -2.1583275e-06 -2.2791463e-06 -2.0540083e-06 -2.1418278e-06 -380.37277 0 1283232 -380.37277 -380.37277 -5.199012e-08 -3.1832268e-08 -2.8936221e-08 -9.5201872e-08 -380.37277 0 Loop time of 0.5358 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372747883 -380.37276828 -380.37276828 Force two-norm initial, final = 0.111823 9.63243e-11 Force max component initial, final = 0.0911418 8.31597e-11 Final line search alpha, max atom move = 1 8.31597e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46489 | 0.46489 | 0.46489 | 0.0 | 86.77 Neigh | 0.0043321 | 0.0043321 | 0.0043321 | 0.0 | 0.81 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 2.86 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.05061 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1283232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283232 -380.32902 -380.32902 4.4365486 -199.6323 94.337982 118.60396 -380.32902 0 1283300 -380.32908 -380.32908 0.34425249 -0.13902501 0.23415458 0.9376279 -380.32908 0 1283400 -380.32908 -380.32908 -0.19070117 -0.43457562 -0.28351025 0.14598236 -380.32908 0 1283500 -380.32908 -380.32908 -0.16445469 -0.18438841 -0.15689381 -0.15208185 -380.32908 0 1283600 -380.32908 -380.32908 0.0045838936 -0.0053004137 0.017038597 0.0020134971 -380.32908 0 1283700 -380.32908 -380.32908 9.0191166e-05 0.00010492559 5.2360089e-05 0.00011328782 -380.32908 0 1283800 -380.32908 -380.32908 -1.9976813e-06 -5.029319e-08 2.8857973e-06 -8.8285479e-06 -380.32908 0 1283900 -380.32908 -380.32908 -6.1297308e-08 3.7026998e-08 -9.9085359e-08 -1.2183356e-07 -380.32908 0 1283937 -380.32908 -380.32908 -4.0937597e-09 -1.4255443e-10 -1.4085909e-08 1.9471848e-09 -380.32908 0 Loop time of 0.848214 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.329021239 -380.329083571 -380.329083571 Force two-norm initial, final = 0.219649 1.35476e-11 Force max component initial, final = 0.174388 1.23037e-11 Final line search alpha, max atom move = 1 1.23037e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73301 | 0.73301 | 0.73301 | 0.0 | 86.42 Neigh | 0.00985 | 0.00985 | 0.00985 | 0.0 | 1.16 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 2.82 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.10 Other | | 0.08045 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1283937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283937 -380.26625 -380.26625 24.394933 -257.39058 133.19755 197.37783 -380.26625 0 1284000 -380.2664 -380.2664 11.520696 12.923506 13.534611 8.1039696 -380.2664 0 1284100 -380.2664 -380.2664 0.54009353 0.70135286 -0.15695527 1.075883 -380.2664 0 1284200 -380.2664 -380.2664 0.55427246 0.91411054 -0.32334564 1.0720525 -380.2664 0 1284300 -380.2664 -380.2664 0.093547653 -0.15057302 0.40177123 0.02944475 -380.2664 0 1284400 -380.2664 -380.2664 0.00036262509 -0.00071012702 0.002533594 -0.00073559172 -380.2664 0 1284500 -380.2664 -380.2664 5.3139351e-05 1.9393841e-05 9.7176092e-05 4.284812e-05 -380.2664 0 1284519 -380.2664 -380.2664 -1.3379362e-05 -1.6291939e-05 -2.4547835e-05 7.0168894e-07 -380.2664 0 Loop time of 0.699897 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.266248042 -380.26640329 -380.26640329 Force two-norm initial, final = 0.308029 2.59888e-08 Force max component initial, final = 0.224844 2.14417e-08 Final line search alpha, max atom move = 1 2.14417e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58765 | 0.58765 | 0.58765 | 0.0 | 83.96 Neigh | 0.027705 | 0.027705 | 0.027705 | 0.0 | 3.96 Comm | 0.020453 | 0.020453 | 0.020453 | 0.0 | 2.92 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.0633 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284519 -380.18467 -380.18467 40.198387 -319.1735 142.29391 297.47475 -380.18467 0 1284600 -380.18505 -380.18505 2.6472824 4.9114237 2.4674919 0.5629316 -380.18505 0 1284700 -380.18505 -380.18505 1.8331442 1.8200391 0.40513206 3.2742616 -380.18505 0 1284800 -380.18505 -380.18505 -0.99781986 -0.58415074 -1.1610669 -1.2482419 -380.18505 0 1284900 -380.18505 -380.18505 0.00022802313 -0.0064699392 -0.0050982296 0.012252238 -380.18505 0 1285000 -380.18505 -380.18505 0.042692517 0.046635319 0.031335738 0.050106494 -380.18505 0 1285100 -380.18505 -380.18505 0.0006310986 0.00049217332 0.00056164705 0.00083947542 -380.18505 0 1285200 -380.18505 -380.18505 0.00050388272 0.00031261958 0.0006510929 0.00054793568 -380.18505 0 1285300 -380.18505 -380.18505 1.5507182e-07 1.6846604e-07 1.2080575e-07 1.7594366e-07 -380.18505 0 1285375 -380.18505 -380.18505 1.5208394e-08 2.2132727e-08 1.6605259e-08 6.8871966e-09 -380.18505 0 Loop time of 1.02597 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.184670443 -380.185050566 -380.185050566 Force two-norm initial, final = 0.405229 2.61634e-11 Force max component initial, final = 0.278821 1.93402e-11 Final line search alpha, max atom move = 1 1.93402e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88723 | 0.88723 | 0.88723 | 0.0 | 86.48 Neigh | 0.012574 | 0.012574 | 0.012574 | 0.0 | 1.23 Comm | 0.028969 | 0.028969 | 0.028969 | 0.0 | 2.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.10 Other | | 0.09603 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1285375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285375 -380.25128 -380.25128 -37.3914 -24.762 271.86714 -359.27934 -380.25128 0 1285400 -380.25177 -380.25177 -5.7315758 -7.5211871 -6.6916491 -2.9818912 -380.25177 0 1285500 -380.25181 -380.25181 2.6961949 1.5550625 2.7138316 3.8196905 -380.25181 0 1285600 -380.25181 -380.25181 -1.4266845 -1.3887779 -1.5842842 -1.3069912 -380.25181 0 1285700 -380.25181 -380.25181 0.67893892 1.7175731 1.1526258 -0.83338217 -380.25181 0 1285800 -380.25181 -380.25181 5.2164727e-05 0.0055089399 -0.00064752345 -0.0047049223 -380.25181 0 1285900 -380.25181 -380.25181 4.0614843e-05 0.00017736602 -6.0163281e-05 4.6417898e-06 -380.25181 0 1286000 -380.25181 -380.25181 2.3969834e-08 1.5184593e-06 -9.5986305e-07 -4.8668679e-07 -380.25181 0 1286100 -380.25181 -380.25181 -1.0430224e-08 -7.7809897e-09 1.3515085e-08 -3.7024766e-08 -380.25181 0 1286106 -380.25181 -380.25181 2.0809448e-09 1.2105492e-09 1.983853e-09 3.0484322e-09 -380.25181 0 Loop time of 0.88197 on 1 procs for 731 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.251280367 -380.251808139 -380.251808139 Force two-norm initial, final = 0.400853 4.37229e-12 Force max component initial, final = 0.313868 2.66354e-12 Final line search alpha, max atom move = 1 2.66354e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74052 | 0.74052 | 0.74052 | 0.0 | 83.96 Neigh | 0.034798 | 0.034798 | 0.034798 | 0.0 | 3.95 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 2.92 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.10 Other | | 0.0799 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286106 -380.16329 -380.16329 14.901732 -423.35793 113.13042 354.93271 -380.16329 0 1286200 -380.16384 -380.16384 2.6819267 8.233582 0.75074655 -0.93854837 -380.16384 0 1286300 -380.16384 -380.16384 0.43299749 0.28318692 0.21734936 0.79845619 -380.16384 0 1286400 -380.16384 -380.16384 0.11009554 0.063771026 0.15734187 0.10917373 -380.16384 0 1286500 -380.16384 -380.16384 -0.0043889677 -0.0036845069 0.018389385 -0.027871781 -380.16384 0 1286600 -380.16384 -380.16384 -0.0004828507 -0.014289872 0.013862186 -0.0010208663 -380.16384 0 1286700 -380.16384 -380.16384 -0.00022636853 -0.00028597282 -0.00025374958 -0.0001393832 -380.16384 0 1286800 -380.16384 -380.16384 1.1359767e-08 -1.9514576e-08 4.1675855e-07 -3.6316467e-07 -380.16384 0 1286819 -380.16384 -380.16384 -2.1184028e-07 1.2955607e-07 -6.007109e-07 -1.6436601e-07 -380.16384 0 Loop time of 0.834144 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.163294992 -380.163841661 -380.163841661 Force two-norm initial, final = 0.497685 6.10938e-10 Force max component initial, final = 0.369835 5.24705e-10 Final line search alpha, max atom move = 1 5.24705e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71186 | 0.71186 | 0.71186 | 0.0 | 85.34 Neigh | 0.021401 | 0.021401 | 0.021401 | 0.0 | 2.57 Comm | 0.023804 | 0.023804 | 0.023804 | 0.0 | 2.85 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.07605 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 35 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 : 1286819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286819 -380.06443 -380.06443 -17.581271 -482.11965 18.099046 411.27679 -380.06443 0 1286900 -380.06529 -380.06529 -6.518781 -2.104743 -5.1085137 -12.343086 -380.06529 0 1287000 -380.06529 -380.06529 0.16508281 0.0056615623 0.054082474 0.43550438 -380.06529 0 1287100 -380.06529 -380.06529 0.12488897 0.14511642 0.14328581 0.086264685 -380.06529 0 1287200 -380.06529 -380.06529 0.14508947 0.20937386 0.18696964 0.038924901 -380.06529 0 1287300 -380.06529 -380.06529 9.0586865e-05 -9.6949666e-06 -0.0005060687 0.00078752426 -380.06529 0 1287400 -380.06529 -380.06529 2.9851759e-05 8.1356597e-07 5.1053046e-05 3.7688663e-05 -380.06529 0 1287419 -380.06529 -380.06529 -1.0233373e-06 1.6925701e-05 -1.3698742e-05 -6.2969711e-06 -380.06529 0 Loop time of 0.722831 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.064427811 -380.065290796 -380.065290796 Force two-norm initial, final = 0.561914 2.05624e-08 Force max component initial, final = 0.421174 1.47907e-08 Final line search alpha, max atom move = 1 1.47907e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60513 | 0.60513 | 0.60513 | 0.0 | 83.72 Neigh | 0.030191 | 0.030191 | 0.030191 | 0.0 | 4.18 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 2.93 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.06548 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287419 -379.96451 -379.96451 20.745058 -359.7592 -15.134184 437.12855 -379.96451 0 1287500 -379.96561 -379.96561 0.13100397 -0.73667374 -0.360404 1.4900896 -379.96561 0 1287600 -379.96562 -379.96562 0.01080471 0.2477535 -0.16365548 -0.051683896 -379.96562 0 1287700 -379.96562 -379.96562 0.00038904342 5.5889147e-05 0.0028047434 -0.0016935023 -379.96562 0 1287800 -379.96562 -379.96562 4.826707e-05 4.7253868e-05 2.2705928e-05 7.4841416e-05 -379.96562 0 1287861 -379.96562 -379.96562 8.3956525e-09 -3.3020679e-10 2.8768729e-09 2.2640291e-08 -379.96562 0 Loop time of 0.545854 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964510376 -379.965615415 -379.965615415 Force two-norm initial, final = 0.507406 2.20804e-11 Force max component initial, final = 0.381872 1.97748e-11 Final line search alpha, max atom move = 1 1.97748e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45706 | 0.45706 | 0.45706 | 0.0 | 83.73 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 4.22 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 2.89 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.04935 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1287861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287861 -379.87366 -379.87366 73.706281 -202.36857 -5.109691 428.5971 -379.87366 0 1287900 -379.87477 -379.87477 12.326884 16.696593 19.327607 0.95645062 -379.87477 0 1288000 -379.87481 -379.87481 -1.6031899 3.0440607 -3.7802947 -4.0733356 -379.87481 0 1288100 -379.87481 -379.87481 -1.1990887 -1.5813153 -0.88138762 -1.1345633 -379.87481 0 1288200 -379.87481 -379.87481 -0.049815324 -0.022981537 -0.21962215 0.093157717 -379.87481 0 1288300 -379.87481 -379.87481 -9.3014755e-06 4.9658271e-05 6.8008298e-05 -0.000145571 -379.87481 0 1288400 -379.87481 -379.87481 -1.7031693e-08 -1.4068263e-07 5.4096694e-08 3.5490858e-08 -379.87481 0 1288412 -379.87481 -379.87481 -1.3288528e-08 -6.0131169e-09 -2.5859176e-08 -7.9932903e-09 -379.87481 0 Loop time of 0.668111 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 = -379.873661021 -379.874812638 -379.874812638 Force two-norm initial, final = 0.430042 4.9211e-11 Force max component initial, final = 0.374435 2.25936e-11 Final line search alpha, max atom move = 1 2.25936e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55084 | 0.55084 | 0.55084 | 0.0 | 82.45 Neigh | 0.037433 | 0.037433 | 0.037433 | 0.0 | 5.60 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.09 Other | | 0.05925 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1288412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288412 -379.79888 -379.79888 54.967128 -203.80298 12.872361 355.83201 -379.79888 0 1288500 -379.79969 -379.79969 -4.5145595 0.66507873 4.5317757 -18.740533 -379.79969 0 1288600 -379.79969 -379.79969 -0.07278505 0.13118891 0.050859532 -0.40040359 -379.79969 0 1288700 -379.79969 -379.79969 -0.001993634 -0.026042177 0.016756622 0.0033046527 -379.79969 0 1288800 -379.79969 -379.79969 1.039519e-06 1.3558618e-06 4.9898693e-07 1.2637082e-06 -379.79969 0 1288900 -379.79969 -379.79969 3.4786102e-09 1.9038031e-08 -3.0055217e-09 -5.5966785e-09 -379.79969 0 1288970 -379.79969 -379.79969 6.0098191e-09 9.0764808e-09 2.7952789e-09 6.1576975e-09 -379.79969 0 Loop time of 0.683238 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.798881757 -379.799689972 -379.799689972 Force two-norm initial, final = 0.370907 1.04113e-11 Force max component initial, final = 0.310894 7.93165e-12 Final line search alpha, max atom move = 1 7.93165e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58044 | 0.58044 | 0.58044 | 0.0 | 84.95 Neigh | 0.020415 | 0.020415 | 0.020415 | 0.0 | 2.99 Comm | 0.019585 | 0.019585 | 0.019585 | 0.0 | 2.87 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.06202 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288970 -379.74179 -379.74179 -15.981533 -314.50218 21.818436 244.73915 -379.74179 0 1289000 -379.74213 -379.74213 3.1287571 -10.988043 8.9522508 11.422063 -379.74213 0 1289100 -379.74215 -379.74215 -2.2608101 -6.2607196 -1.8510022 1.3292915 -379.74215 0 1289200 -379.74215 -379.74215 -1.3155417 -2.2912258 -3.4851895 1.8297903 -379.74215 0 1289300 -379.74216 -379.74216 1.028416 1.0410711 2.0895587 -0.045381754 -379.74216 0 1289400 -379.74216 -379.74216 -0.27582276 -0.25420878 -0.13238112 -0.44087839 -379.74216 0 1289500 -379.74216 -379.74216 8.9157652e-07 7.0622258e-05 0.00024925112 -0.00031719865 -379.74216 0 1289600 -379.74216 -379.74216 7.4574364e-06 7.3756856e-06 4.9382005e-06 1.0058423e-05 -379.74216 0 1289700 -379.74216 -379.74216 3.1281669e-08 7.7513096e-08 4.348909e-08 -2.7157179e-08 -379.74216 0 1289796 -379.74216 -379.74216 -7.2776902e-09 -1.1112134e-08 3.264919e-09 -1.3985856e-08 -379.74216 0 Loop time of 1.00417 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.741793138 -379.742155662 -379.742155662 Force two-norm initial, final = 0.353705 1.59275e-11 Force max component initial, final = 0.274805 1.2219e-11 Final line search alpha, max atom move = 1 1.2219e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86471 | 0.86471 | 0.86471 | 0.0 | 86.11 Neigh | 0.017101 | 0.017101 | 0.017101 | 0.0 | 1.70 Comm | 0.028307 | 0.028307 | 0.028307 | 0.0 | 2.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.09287 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 30 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 : 1289796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289796 -379.70403 -379.70403 -13.826696 -239.85446 21.51884 176.85554 -379.70403 0 1289800 -379.70407 -379.70407 133.92315 142.5167 195.18702 64.065737 -379.70407 0 1289900 -379.70417 -379.70417 0.77364723 0.75830204 0.79158592 0.77105373 -379.70417 0 1290000 -379.70417 -379.70417 -1.1974516 -1.727647 -0.33666711 -1.5280408 -379.70417 0 1290100 -379.70417 -379.70417 0.018575898 0.015445691 0.020093869 0.020188133 -379.70417 0 1290200 -379.70417 -379.70417 -0.0087824386 -0.0090723657 -0.0082194546 -0.0090554955 -379.70417 0 1290238 -379.70417 -379.70417 -6.633564e-07 -4.8207514e-06 3.360151e-06 -5.2946884e-07 -379.70417 0 Loop time of 0.536121 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.704026239 -379.704174359 -379.704174359 Force two-norm initial, final = 0.26316 2.05611e-08 Force max component initial, final = 0.209584 4.78167e-09 Final line search alpha, max atom move = 1 4.78167e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45346 | 0.45346 | 0.45346 | 0.0 | 84.58 Neigh | 0.018242 | 0.018242 | 0.018242 | 0.0 | 3.40 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 2.86 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04839 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1290238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290238 -379.68881 -379.68881 26.234322 -59.072317 10.373794 127.40149 -379.68881 0 1290300 -379.68885 -379.68885 -9.842817 -14.639559 -5.7578777 -9.1310144 -379.68885 0 1290400 -379.68885 -379.68885 -0.05292223 0.00050782843 -0.057602665 -0.10167185 -379.68885 0 1290500 -379.68885 -379.68885 -0.0027868647 -0.00014151955 -0.0050942683 -0.0031248064 -379.68885 0 1290600 -379.68885 -379.68885 2.4356174e-07 1.5235215e-05 1.398902e-05 -2.849355e-05 -379.68885 0 1290700 -379.68885 -379.68885 -1.5326175e-08 -5.0239716e-08 -5.3522848e-09 9.613476e-09 -379.68885 0 1290752 -379.68885 -379.68885 4.4816676e-09 1.0350071e-08 9.2037165e-09 -6.108785e-09 -379.68885 0 Loop time of 0.620238 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.688809915 -379.688853406 -379.688853406 Force two-norm initial, final = 0.123912 1.39878e-11 Force max component initial, final = 0.111324 9.04458e-12 Final line search alpha, max atom move = 1 9.04458e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5351 | 0.5351 | 0.5351 | 0.0 | 86.27 Neigh | 0.0086551 | 0.0086551 | 0.0086551 | 0.0 | 1.40 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 2.84 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.05816 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1290752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290752 -379.69783 -379.69783 63.890175 128.65524 -1.3301885 64.345473 -379.69783 0 1290800 -379.69785 -379.69785 0.064898969 1.3071161 5.5367901 -6.6492093 -379.69785 0 1290900 -379.69785 -379.69785 0.0019698452 0.18277681 -0.11846297 -0.058404306 -379.69785 0 1291000 -379.69785 -379.69785 -0.0007110178 0.0010939344 -0.00090381103 -0.0023231768 -379.69785 0 1291100 -379.69785 -379.69785 -0.00011987853 -0.00014248976 7.462488e-06 -0.00022460832 -379.69785 0 1291200 -379.69785 -379.69785 8.6307539e-09 -1.7860431e-08 4.4403104e-08 -6.5041108e-10 -379.69785 0 1291261 -379.69785 -379.69785 2.0739312e-09 1.9199737e-08 3.9783433e-09 -1.6956287e-08 -379.69785 0 Loop time of 0.591066 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.69782612 -379.697847108 -379.697847108 Force two-norm initial, final = 0.12681 2.28686e-11 Force max component initial, final = 0.112423 1.6777e-11 Final line search alpha, max atom move = 1 1.6777e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51428 | 0.51428 | 0.51428 | 0.0 | 87.01 Neigh | 0.0060086 | 0.0060086 | 0.0060086 | 0.0 | 1.02 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 2.74 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.05387 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291261 -379.73067 -379.73067 64.863632 238.11635 -2.3106694 -41.21479 -379.73067 0 1291300 -379.7308 -379.7308 -13.0217 -12.347082 -20.995304 -5.7227148 -379.7308 0 1291400 -379.73081 -379.73081 -1.0673774 -1.5272004 -0.50771117 -1.1672205 -379.73081 0 1291500 -379.73081 -379.73081 -0.055332895 -0.11045873 -0.0070884137 -0.048451536 -379.73081 0 1291600 -379.73081 -379.73081 4.0375011e-05 9.6182266e-05 -1.7897753e-05 4.2840519e-05 -379.73081 0 1291700 -379.73081 -379.73081 -4.0042001e-07 -5.5782791e-07 -2.2449633e-07 -4.189358e-07 -379.73081 0 1291774 -379.73081 -379.73081 -4.5419849e-09 -3.9823812e-09 -1.0838044e-08 1.1944707e-09 -379.73081 0 Loop time of 0.608676 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.730667492 -379.730809044 -379.730809044 Force two-norm initial, final = 0.215132 1.04369e-11 Force max component initial, final = 0.208082 9.47148e-12 Final line search alpha, max atom move = 1 9.47148e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52211 | 0.52211 | 0.52211 | 0.0 | 85.78 Neigh | 0.014076 | 0.014076 | 0.014076 | 0.0 | 2.31 Comm | 0.017073 | 0.017073 | 0.017073 | 0.0 | 2.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.09 Other | | 0.05474 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291774 -379.78674 -379.78674 -16.87424 160.61185 3.8474309 -215.082 -379.78674 0 1291800 -379.78732 -379.78732 7.5368949 10.307298 12.58502 -0.28163331 -379.78732 0 1291900 -379.7874 -379.7874 -0.060620453 -0.42787382 0.86039961 -0.61438715 -379.7874 0 1292000 -379.7874 -379.7874 -0.75434334 -0.51929256 -0.96000432 -0.78373315 -379.7874 0 1292100 -379.7874 -379.7874 0.0024997051 0.0028441786 0.0015051941 0.0031497425 -379.7874 0 1292200 -379.7874 -379.7874 1.2381606e-05 8.0378094e-06 1.0290228e-05 1.881678e-05 -379.7874 0 1292300 -379.7874 -379.7874 -2.6954884e-08 -3.5394623e-08 -1.9835098e-08 -2.5634932e-08 -379.7874 0 1292398 -379.7874 -379.7874 -1.3985789e-09 -1.9448091e-09 1.8163583e-09 -4.067286e-09 -379.7874 0 Loop time of 0.787043 on 1 procs for 624 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 = -379.786740821 -379.787399365 -379.787399365 Force two-norm initial, final = 0.247694 5.71582e-12 Force max component initial, final = 0.187954 3.55454e-12 Final line search alpha, max atom move = 1 3.55454e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66164 | 0.66164 | 0.66164 | 0.0 | 84.07 Neigh | 0.031597 | 0.031597 | 0.031597 | 0.0 | 4.01 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 2.88 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.07018 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1292398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292398 -379.86637 -379.86637 -79.439266 115.58757 14.370032 -368.2754 -379.86637 0 1292400 -379.86642 -379.86642 -58.215127 -84.635644 -81.695366 -8.3143722 -379.86642 0 1292500 -379.86771 -379.86771 9.4703286 5.364552 25.476436 -2.4300024 -379.86771 0 1292600 -379.86772 -379.86772 0.69130113 1.4530723 -0.80264789 1.423479 -379.86772 0 1292700 -379.86772 -379.86772 -2.0241798 -1.2262869 -1.7621962 -3.0840563 -379.86772 0 1292800 -379.86772 -379.86772 0.0013990041 0.0019463546 0.0011877437 0.0010629139 -379.86772 0 1292900 -379.86772 -379.86772 4.7386008e-05 4.1458682e-05 4.6985887e-05 5.3713456e-05 -379.86772 0 1293000 -379.86772 -379.86772 5.5209406e-07 4.6269329e-08 -3.8030195e-07 1.9903148e-06 -379.86772 0 1293100 -379.86772 -379.86772 -1.6245491e-09 -1.9361839e-09 -6.8607673e-10 -2.2513868e-09 -379.86772 0 1293140 -379.86772 -379.86772 -1.5538837e-09 -1.6163952e-09 -1.3619643e-09 -1.6832916e-09 -379.86772 0 Loop time of 0.912409 on 1 procs for 742 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 = -379.866374432 -379.86772149 -379.86772149 Force two-norm initial, final = 0.355096 2.69388e-12 Force max component initial, final = 0.321789 1.47094e-12 Final line search alpha, max atom move = 1 1.47094e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76945 | 0.76945 | 0.76945 | 0.0 | 84.33 Neigh | 0.034944 | 0.034944 | 0.034944 | 0.0 | 3.83 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 2.86 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.08085 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1293140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293140 -379.96489 -379.96489 -30.68147 290.0944 20.722202 -402.86101 -379.96489 0 1293200 -379.96619 -379.96619 -0.72297328 3.5843644 -19.28181 13.528526 -379.96619 0 1293300 -379.96627 -379.96627 -7.2333431 -8.4723862 -5.8159871 -7.411656 -379.96627 0 1293400 -379.96627 -379.96627 -4.3859394 0.49868479 -3.4811624 -10.175341 -379.96627 0 1293500 -379.96627 -379.96627 -0.00051134369 -0.0011403997 -0.00014434821 -0.00024928319 -379.96627 0 1293600 -379.96627 -379.96627 0.00033327518 0.00035026422 0.00033366148 0.00031589983 -379.96627 0 1293700 -379.96627 -379.96627 6.4310091e-08 2.2668105e-08 2.7189678e-08 1.4307249e-07 -379.96627 0 1293800 -379.96627 -379.96627 -8.4750416e-09 -1.527304e-08 -5.576982e-09 -4.5751031e-09 -379.96627 0 1293900 -379.96627 -379.96627 -5.726657e-09 -5.3748097e-09 -1.1380811e-08 -4.2435001e-10 -379.96627 0 1293908 -379.96627 -379.96627 2.2594158e-09 -2.0725151e-09 -1.4867124e-09 1.0337475e-08 -379.96627 0 Loop time of 0.968367 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964892631 -379.966269646 -379.966269646 Force two-norm initial, final = 0.44861 9.47613e-12 Force max component initial, final = 0.351941 9.03236e-12 Final line search alpha, max atom move = 1 9.03236e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79696 | 0.79696 | 0.79696 | 0.0 | 82.30 Neigh | 0.058684 | 0.058684 | 0.058684 | 0.0 | 6.06 Comm | 0.028452 | 0.028452 | 0.028452 | 0.0 | 2.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.08324 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293908 -380.07098 -380.07098 47.133465 490.91166 -3.050498 -346.46077 -380.07098 0 1294000 -380.07191 -380.07191 -25.41388 -32.629767 -19.252449 -24.359423 -380.07191 0 1294100 -380.07192 -380.07192 0.31849925 0.19138413 -1.3026017 2.0667153 -380.07192 0 1294200 -380.07193 -380.07193 -0.11748988 0.60662048 0.2867831 -1.2458732 -380.07193 0 1294300 -380.07193 -380.07193 -0.077690603 -0.041253407 -0.13717312 -0.054645278 -380.07193 0 1294400 -380.07193 -380.07193 0.0010597242 -0.0097013936 -0.0076503429 0.020530909 -380.07193 0 1294500 -380.07193 -380.07193 8.9067764e-05 6.6107454e-05 5.5823409e-05 0.00014527243 -380.07193 0 1294600 -380.07193 -380.07193 4.2388742e-06 4.6840117e-06 1.9987684e-06 6.0338424e-06 -380.07193 0 1294700 -380.07193 -380.07193 4.3213497e-09 1.9232127e-09 3.6711803e-10 1.0673718e-08 -380.07193 0 1294750 -380.07193 -380.07193 3.6414743e-09 6.5431973e-09 -3.9146e-10 4.7726855e-09 -380.07193 0 Loop time of 1.10879 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.070980947 -380.071925503 -380.071925503 Force two-norm initial, final = 0.533424 8.12083e-12 Force max component initial, final = 0.428804 5.71333e-12 Final line search alpha, max atom move = 1 5.71333e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89022 | 0.89022 | 0.89022 | 0.0 | 80.29 Neigh | 0.089635 | 0.089635 | 0.089635 | 0.0 | 8.08 Comm | 0.033394 | 0.033394 | 0.033394 | 0.0 | 3.01 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.09 Other | | 0.09437 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 153 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294750 -380.17211 -380.17211 60.260945 513.44293 -82.20407 -250.45602 -380.17211 0 1294800 -380.1726 -380.1726 0.017240237 -0.35552411 -3.5735537 3.9807985 -380.1726 0 1294900 -380.17261 -380.17261 0.019566481 -0.46519692 -1.8194664 2.3433628 -380.17261 0 1295000 -380.17261 -380.17261 0.37058188 0.32835548 0.32018275 0.4632074 -380.17261 0 1295100 -380.17261 -380.17261 0.045707054 0.034883779 0.12275384 -0.020516457 -380.17261 0 1295200 -380.17261 -380.17261 -3.6271019e-06 8.0121113e-06 6.2072733e-05 -8.096615e-05 -380.17261 0 1295276 -380.17261 -380.17261 1.3049613e-05 6.1974438e-05 -9.0323544e-06 -1.3793245e-05 -380.17261 0 Loop time of 0.643748 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.172111723 -380.172608368 -380.172608368 Force two-norm initial, final = 0.50873 6.5976e-08 Force max component initial, final = 0.448469 5.41133e-08 Final line search alpha, max atom move = 1 5.41133e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54962 | 0.54962 | 0.54962 | 0.0 | 85.38 Neigh | 0.018555 | 0.018555 | 0.018555 | 0.0 | 2.88 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 2.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.09 Other | | 0.05682 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295276 -380.25887 -380.25887 49.850257 427.81029 -149.09479 -129.16473 -380.25887 0 1295300 -380.25903 -380.25903 6.17427 -1.0640194 12.424326 7.1625037 -380.25903 0 1295400 -380.25904 -380.25904 -0.40942902 0.8072375 -0.66455872 -1.3709658 -380.25904 0 1295500 -380.25904 -380.25904 0.062882027 0.04705141 0.080949453 0.060645218 -380.25904 0 1295600 -380.25904 -380.25904 -0.052346103 -0.03586972 -0.15628501 0.035116424 -380.25904 0 1295700 -380.25904 -380.25904 1.8754213e-05 1.4161992e-05 1.1339091e-05 3.0761555e-05 -380.25904 0 1295800 -380.25904 -380.25904 1.1585756e-08 3.9328578e-08 1.0834902e-08 -1.5406212e-08 -380.25904 0 1295880 -380.25904 -380.25904 -5.6900127e-09 -4.3424686e-09 -6.664069e-09 -6.0635006e-09 -380.25904 0 Loop time of 0.733814 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.258865037 -380.259044425 -380.259044425 Force two-norm initial, final = 0.413057 9.28831e-12 Force max component initial, final = 0.373676 5.82198e-12 Final line search alpha, max atom move = 1 5.82198e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63028 | 0.63028 | 0.63028 | 0.0 | 85.89 Neigh | 0.016092 | 0.016092 | 0.016092 | 0.0 | 2.19 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 2.79 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.06615 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295880 -380.32591 -380.32591 54.467021 364.66836 -153.29004 -47.977254 -380.32591 0 1295900 -380.32598 -380.32598 -10.831172 -12.002324 -14.52056 -5.9706309 -380.32598 0 1296000 -380.32598 -380.32598 0.13614868 0.69429901 0.070109915 -0.35596289 -380.32598 0 1296100 -380.32598 -380.32598 0.051760757 0.069803964 0.0092721743 0.076206134 -380.32598 0 1296200 -380.32598 -380.32598 0.00063012848 0.00060261318 0.0013522903 -6.4518048e-05 -380.32598 0 1296300 -380.32598 -380.32598 -4.118891e-07 -7.0335021e-07 -1.4228356e-07 -3.9003354e-07 -380.32598 0 1296356 -380.32598 -380.32598 1.6649129e-08 7.1388278e-08 1.4492657e-07 -1.6636746e-07 -380.32598 0 Loop time of 0.586198 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.325913716 -380.325979035 -380.325979035 Force two-norm initial, final = 0.348255 2.04155e-10 Force max component initial, final = 0.31853 1.45331e-10 Final line search alpha, max atom move = 1 1.45331e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51247 | 0.51247 | 0.51247 | 0.0 | 87.42 Neigh | 0.0029368 | 0.0029368 | 0.0029368 | 0.0 | 0.50 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 2.72 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.05421 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296356 -380.37225 -380.37225 43.405913 292.60357 -120.82172 -41.564107 -380.37225 0 1296400 -380.37229 -380.37229 0.38597713 4.0847699 -5.4819257 2.5550871 -380.37229 0 1296500 -380.37229 -380.37229 -0.64026585 -0.93977537 -0.3449203 -0.63610187 -380.37229 0 1296600 -380.37229 -380.37229 -0.0042059341 -0.00023284633 -0.0090660891 -0.0033188669 -380.37229 0 1296700 -380.37229 -380.37229 -5.9259589e-06 -1.3985204e-05 -2.8269997e-06 -9.6567303e-07 -380.37229 0 1296800 -380.37229 -380.37229 -1.9125445e-07 -1.7337995e-07 -2.0944347e-07 -1.9093994e-07 -380.37229 0 1296900 -380.37229 -380.37229 5.9759843e-09 7.4699284e-09 3.1953436e-09 7.262681e-09 -380.37229 0 1296905 -380.37229 -380.37229 -2.1735428e-09 8.4568074e-10 -2.5712845e-09 -4.7950246e-09 -380.37229 0 Loop time of 0.663966 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372252416 -380.372291131 -380.372291131 Force two-norm initial, final = 0.278933 5.64571e-12 Force max component initial, final = 0.255591 4.18879e-12 Final line search alpha, max atom move = 1 4.18879e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58032 | 0.58032 | 0.58032 | 0.0 | 87.40 Neigh | 0.0035849 | 0.0035849 | 0.0035849 | 0.0 | 0.54 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 2.72 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.06123 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1296905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296905 -380.39901 -380.39901 19.307901 188.01789 -72.316134 -57.778054 -380.39901 0 1297000 -380.39903 -380.39903 -0.078562403 4.8086952 -4.3205962 -0.72378623 -380.39903 0 1297100 -380.39903 -380.39903 -0.026179001 -0.022280627 -0.25392128 0.1976649 -380.39903 0 1297200 -380.39903 -380.39903 -0.018787954 -0.15295337 0.042565691 0.054023821 -380.39903 0 1297269 -380.39903 -380.39903 7.9603585e-05 0.077192818 -0.040212487 -0.03674152 -380.39903 0 Loop time of 0.461801 on 1 procs for 364 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 = -380.399010297 -380.399032031 -380.399032031 Force two-norm initial, final = 0.18314 8.27637e-05 Force max component initial, final = 0.164239 6.74216e-05 Final line search alpha, max atom move = 1 6.74216e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40411 | 0.40411 | 0.40411 | 0.0 | 87.51 Neigh | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.51 Comm | 0.01238 | 0.01238 | 0.01238 | 0.0 | 2.68 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.09 Other | | 0.04245 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1297269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297269 -380.40723 -380.40723 2.8058718 66.450205 -14.727427 -43.305162 -380.40723 0 1297300 -380.40724 -380.40724 1.7204943 2.2843961 1.6785663 1.1985205 -380.40724 0 1297400 -380.40724 -380.40724 0.71620553 0.068657238 2.7759391 -0.69597978 -380.40724 0 1297500 -380.40724 -380.40724 -0.016720088 0.0097709487 -0.094653414 0.034722201 -380.40724 0 1297600 -380.40724 -380.40724 0.001204518 0.021224612 0.0077751077 -0.025386166 -380.40724 0 1297700 -380.40724 -380.40724 5.6446486e-06 5.9082582e-06 5.4135921e-06 5.6120957e-06 -380.40724 0 1297773 -380.40724 -380.40724 -3.1755124e-09 -6.1132486e-09 1.3919174e-09 -4.8052059e-09 -380.40724 0 Loop time of 0.592685 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.407233037 -380.40724001 -380.40724001 Force two-norm initial, final = 0.07061 9.13439e-12 Force max component initial, final = 0.0580466 5.33987e-12 Final line search alpha, max atom move = 1 5.33987e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52033 | 0.52033 | 0.52033 | 0.0 | 87.79 Neigh | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.21 Comm | 0.016205 | 0.016205 | 0.016205 | 0.0 | 2.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.05421 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1297773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297773 -380.3973 -380.3973 -1.2645862 -51.201284 45.455943 1.9515826 -380.3973 0 1297800 -380.39731 -380.39731 0.91958462 1.8424417 -0.21797103 1.1342832 -380.39731 0 1297900 -380.39731 -380.39731 0.86733289 2.238316 0.28444072 0.079241919 -380.39731 0 1298000 -380.39731 -380.39731 0.78568598 1.1513999 0.74155797 0.4641001 -380.39731 0 1298100 -380.39731 -380.39731 0.32497212 0.36682759 0.36367209 0.24441668 -380.39731 0 1298200 -380.39731 -380.39731 0.0015522305 -0.01778735 0.021279559 0.0011644822 -380.39731 0 1298300 -380.39731 -380.39731 -0.0026189572 -0.0032912511 -0.0015844447 -0.0029811757 -380.39731 0 1298400 -380.39731 -380.39731 1.7227532e-05 2.4395515e-05 1.0923927e-05 1.6363153e-05 -380.39731 0 1298500 -380.39731 -380.39731 1.7530299e-07 1.746519e-07 1.6637796e-07 1.848791e-07 -380.39731 0 1298600 -380.39731 -380.39731 2.4396732e-08 9.5295621e-08 1.2911432e-08 -3.5016858e-08 -380.39731 0 1298700 -380.39731 -380.39731 -1.6555652e-09 -1.1889235e-09 -1.550826e-09 -2.2269461e-09 -380.39731 0 1298709 -380.39731 -380.39731 1.5914062e-09 1.392849e-09 1.882118e-09 1.4992516e-09 -380.39731 0 Loop time of 1.14268 on 1 procs for 936 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.397302854 -380.397307148 -380.397307148 Force two-norm initial, final = 0.0599613 2.95457e-12 Force max component initial, final = 0.0447261 1.64403e-12 Final line search alpha, max atom move = 1 1.64403e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 87.85 Neigh | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.11 Comm | 0.030474 | 0.030474 | 0.030474 | 0.0 | 2.67 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.11 Other | | 0.1057 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1298709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298709 -380.36903 -380.36903 -0.26138526 -161.66364 99.649875 61.229614 -380.36903 0 1298800 -380.36906 -380.36906 0.87919903 0.91304366 0.99888492 0.72566852 -380.36906 0 1298900 -380.36906 -380.36906 0.8058951 -1.1584541 1.5775988 1.9985406 -380.36906 0 1299000 -380.36906 -380.36906 0.56740534 0.66548793 0.49547462 0.54125346 -380.36906 0 1299100 -380.36906 -380.36906 0.53187206 0.84895201 -0.51317374 1.2598379 -380.36906 0 1299200 -380.36906 -380.36906 -0.019790628 -0.020467779 -0.013521206 -0.0253829 -380.36906 0 1299300 -380.36906 -380.36906 0.0013162015 -0.0020838562 0.002226987 0.0038054736 -380.36906 0 1299400 -380.36906 -380.36906 -3.3113097e-05 3.4002507e-05 -4.2634162e-05 -9.0707637e-05 -380.36906 0 1299500 -380.36906 -380.36906 -5.8337119e-09 -7.9814111e-09 -1.0276765e-09 -8.4920482e-09 -380.36906 0 1299600 -380.36906 -380.36906 1.5269866e-08 1.6279257e-08 1.05728e-08 1.8957542e-08 -380.36906 0 1299601 -380.36906 -380.36906 -1.6201295e-09 -9.5083813e-09 -1.436587e-08 1.9013863e-08 -380.36906 0 Loop time of 1.03795 on 1 procs for 892 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.369030447 -380.369056958 -380.369056958 Force two-norm initial, final = 0.174523 2.25179e-11 Force max component initial, final = 0.141219 1.66087e-11 Final line search alpha, max atom move = 1 1.66087e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91105 | 0.91105 | 0.91105 | 0.0 | 87.77 Neigh | 0.0039058 | 0.0039058 | 0.0039058 | 0.0 | 0.38 Comm | 0.027981 | 0.027981 | 0.027981 | 0.0 | 2.70 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.10 Other | | 0.0938 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1299601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299601 -380.32155 -380.32155 15.415221 -233.2608 143.85972 135.64675 -380.32155 0 1299700 -380.32163 -380.32163 2.0082311 4.6143715 4.4477448 -3.0374229 -380.32163 0 1299800 -380.32163 -380.32163 -0.22196143 -0.44071947 -0.5059502 0.28078537 -380.32163 0 1299900 -380.32163 -380.32163 0.066205794 0.1281955 0.1426207 -0.072198824 -380.32163 0 1300000 -380.32163 -380.32163 -0.04274217 -0.022020605 -0.066313011 -0.039892893 -380.32163 0 1300100 -380.32163 -380.32163 -2.2132494e-06 -8.9178388e-05 -6.8999852e-05 0.00015153849 -380.32163 0 1300200 -380.32163 -380.32163 -1.5016235e-06 -9.7279548e-07 -2.143917e-06 -1.3881581e-06 -380.32163 0 1300300 -380.32163 -380.32163 -2.1581436e-09 -2.751422e-09 -3.4395713e-09 -2.8343756e-10 -380.32163 0 1300365 -380.32163 -380.32163 9.2613839e-09 -4.1569385e-11 -1.3050291e-08 4.0876012e-08 -380.32163 0 Loop time of 0.933907 on 1 procs for 764 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.321551998 -380.321632141 -380.321632141 Force two-norm initial, final = 0.267788 3.96157e-11 Force max component initial, final = 0.203762 3.57045e-11 Final line search alpha, max atom move = 1 3.57045e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81173 | 0.81173 | 0.81173 | 0.0 | 86.92 Neigh | 0.010012 | 0.010012 | 0.010012 | 0.0 | 1.07 Comm | 0.025599 | 0.025599 | 0.025599 | 0.0 | 2.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.08554 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300365 -380.25418 -380.25418 37.989514 -281.72473 166.12116 229.57211 -380.25418 0 1300400 -380.25438 -380.25438 -4.2970282 -1.905042 2.9092786 -13.895321 -380.25438 0 1300500 -380.25439 -380.25439 4.4265284 5.1049901 7.9945115 0.18008378 -380.25439 0 1300600 -380.25439 -380.25439 -0.75199576 -0.36655803 -0.61195331 -1.2774759 -380.25439 0 1300700 -380.25439 -380.25439 -1.1712943 -1.277983 -0.6998487 -1.5360512 -380.25439 0 1300769 -380.25439 -380.25439 -8.821834e-05 -0.00026583912 -5.0044346e-05 5.1228447e-05 -380.25439 0 Loop time of 0.514132 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.254182436 -380.254387541 -380.254387541 Force two-norm initial, final = 0.351145 9.52657e-07 Force max component initial, final = 0.246101 2.35011e-07 Final line search alpha, max atom move = 1 2.35011e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43498 | 0.43498 | 0.43498 | 0.0 | 84.60 Neigh | 0.018235 | 0.018235 | 0.018235 | 0.0 | 3.55 Comm | 0.014675 | 0.014675 | 0.014675 | 0.0 | 2.85 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04568 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1300769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300769 -380.16836 -380.16836 36.388656 -366.38554 142.5604 332.99111 -380.16836 0 1300800 -380.16883 -380.16883 -18.935717 -17.586848 -14.81096 -24.409342 -380.16883 0 1300900 -380.16885 -380.16885 -0.0014188363 -0.76313483 -0.13331671 0.89219502 -380.16885 0 1301000 -380.16885 -380.16885 0.083722621 -0.0032629892 0.47673045 -0.2222996 -380.16885 0 1301100 -380.16885 -380.16885 0.0011494764 0.0196161 -0.029790319 0.013622648 -380.16885 0 1301200 -380.16885 -380.16885 -0.00015052957 -0.00046679457 0.00022850563 -0.00021329978 -380.16885 0 1301300 -380.16885 -380.16885 1.1196539e-08 5.391406e-08 -7.9556848e-09 -1.2368757e-08 -380.16885 0 1301400 -380.16885 -380.16885 -3.6858631e-08 -2.0997508e-08 -4.0500171e-08 -4.9078214e-08 -380.16885 0 1301443 -380.16885 -380.16885 -1.9509896e-09 -1.0267748e-09 -6.4104415e-09 1.5842476e-09 -380.16885 0 Loop time of 0.838874 on 1 procs for 674 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 = -380.168363961 -380.16884745 -380.16884745 Force two-norm initial, final = 0.455067 6.57849e-12 Force max component initial, final = 0.320066 5.5994e-12 Final line search alpha, max atom move = 1 5.5994e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71976 | 0.71976 | 0.71976 | 0.0 | 85.80 Neigh | 0.017914 | 0.017914 | 0.017914 | 0.0 | 2.14 Comm | 0.023364 | 0.023364 | 0.023364 | 0.0 | 2.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.0769 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1301443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301443 -380.06888 -380.06888 0.60054288 -467.54968 66.692532 402.65877 -380.06888 0 1301500 -380.06971 -380.06971 26.920006 82.503322 -16.500486 14.757181 -380.06971 0 1301600 -380.06972 -380.06972 2.564719 5.7885788 0.77762656 1.1279515 -380.06972 0 1301700 -380.06972 -380.06972 -0.030932466 -0.095781889 0.13558071 -0.13259622 -380.06972 0 1301800 -380.06972 -380.06972 -8.1675693e-05 0.0045755249 -0.0014001721 -0.0034203799 -380.06972 0 1301900 -380.06972 -380.06972 7.9106239e-08 -1.1786481e-07 -1.6835472e-07 5.2353825e-07 -380.06972 0 1302000 -380.06972 -380.06972 -8.3975248e-09 -7.9742369e-09 2.6587051e-09 -1.9877043e-08 -380.06972 0 1302015 -380.06972 -380.06972 1.0725007e-09 -2.5143909e-08 1.1750871e-09 2.7186324e-08 -380.06972 0 Loop time of 0.722513 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 = -380.068876319 -380.069722572 -380.069722572 Force two-norm initial, final = 0.550383 3.41016e-11 Force max component initial, final = 0.408454 2.37453e-11 Final line search alpha, max atom move = 1 2.37453e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61737 | 0.61737 | 0.61737 | 0.0 | 85.45 Neigh | 0.01832 | 0.01832 | 0.01832 | 0.0 | 2.54 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 2.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.11 Other | | 0.0657 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1302015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302015 -379.96423 -379.96423 4.378987 -418.4386 1.8685939 429.70697 -379.96423 0 1302100 -379.96534 -379.96534 -1.6863436 -2.606729 -1.4052399 -1.0470618 -379.96534 0 1302200 -379.96535 -379.96535 0.30678449 1.7656247 3.7201224 -4.5653936 -379.96535 0 1302300 -379.96535 -379.96535 1.1360675 0.86734921 0.8439848 1.6968686 -379.96535 0 1302400 -379.96535 -379.96535 0.016200429 0.061597673 -0.016315653 0.003319266 -379.96535 0 1302500 -379.96535 -379.96535 1.1028205e-06 1.5004862e-05 -2.9388792e-05 1.7692391e-05 -379.96535 0 1302600 -379.96535 -379.96535 -9.7760316e-08 -2.0539551e-07 -1.4577742e-07 5.7891982e-08 -379.96535 0 1302635 -379.96535 -379.96535 -2.2377055e-08 1.2044208e-08 -5.8021501e-08 -2.1153874e-08 -379.96535 0 Loop time of 0.782851 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964234206 -379.965346561 -379.965346561 Force two-norm initial, final = 0.536016 5.87846e-11 Force max component initial, final = 0.375399 5.0687e-11 Final line search alpha, max atom move = 1 5.0687e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6497 | 0.6497 | 0.6497 | 0.0 | 82.99 Neigh | 0.041137 | 0.041137 | 0.041137 | 0.0 | 5.25 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.06841 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1302635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302635 -379.865 -379.865 55.67194 -260.29525 -10.549876 437.86095 -379.865 0 1302700 -379.86623 -379.86623 -5.3253897 12.423099 -17.952099 -10.447169 -379.86623 0 1302800 -379.86626 -379.86626 1.4956102 -2.309661 2.1529317 4.6435598 -379.86626 0 1302900 -379.86626 -379.86626 -0.036501713 0.30041682 -0.27147077 -0.13845118 -379.86626 0 1303000 -379.86626 -379.86626 -0.00093367432 6.0909377e-05 -0.00047494934 -0.002386983 -379.86626 0 1303100 -379.86626 -379.86626 -2.5729954e-07 -1.5617269e-06 -4.9479617e-07 1.2846244e-06 -379.86626 0 1303200 -379.86626 -379.86626 -9.7706954e-09 8.0452723e-09 -4.8084362e-08 1.0727003e-08 -379.86626 0 1303300 -379.86626 -379.86626 -7.0279656e-09 2.3681055e-09 -1.3306371e-08 -1.0145631e-08 -379.86626 0 1303387 -379.86626 -379.86626 1.4720675e-08 2.2521139e-08 -4.3683971e-09 2.6009282e-08 -379.86626 0 Loop time of 0.92182 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.864999006 -379.866255357 -379.866255357 Force two-norm initial, final = 0.461351 3.33329e-11 Force max component initial, final = 0.382535 2.27199e-11 Final line search alpha, max atom move = 1 2.27199e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78203 | 0.78203 | 0.78203 | 0.0 | 84.84 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 3.31 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 2.83 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.09 Other | | 0.08213 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 53 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 : 1303387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303387 -379.78022 -379.78022 79.017752 -170.02243 3.7562286 403.31946 -379.78022 0 1303400 -379.78115 -379.78115 13.528172 29.352806 -27.010234 38.241943 -379.78115 0 1303500 -379.7813 -379.7813 1.6845492 2.3244041 0.77090515 1.9583385 -379.7813 0 1303600 -379.7813 -379.7813 0.71319945 0.54174523 2.2724368 -0.67458373 -379.7813 0 1303700 -379.7813 -379.7813 -0.077288877 -0.22682371 0.46840997 -0.47345289 -379.7813 0 1303800 -379.7813 -379.7813 -0.0045765962 0.0015426881 -0.0035889148 -0.011683562 -379.7813 0 1303900 -379.7813 -379.7813 -0.00071371497 -0.00067446863 -0.0004979592 -0.00096871708 -379.7813 0 1304000 -379.7813 -379.7813 -8.4062976e-08 -1.7680958e-06 1.2292369e-06 2.8666999e-07 -379.7813 0 1304072 -379.7813 -379.7813 -1.9206916e-08 1.423887e-08 -1.3318027e-08 -5.8541591e-08 -379.7813 0 Loop time of 0.870149 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780215303 -379.78130261 -379.78130261 Force two-norm initial, final = 0.398195 5.56592e-11 Force max component initial, final = 0.352387 5.11444e-11 Final line search alpha, max atom move = 1 5.11444e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73493 | 0.73493 | 0.73493 | 0.0 | 84.46 Neigh | 0.031469 | 0.031469 | 0.031469 | 0.0 | 3.62 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 2.87 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.10 Other | | 0.07778 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 55 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 : 1304072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304072 -379.71374 -379.71374 15.550467 -274.9092 17.508658 304.05194 -379.71374 0 1304100 -379.7143 -379.7143 5.4783094 26.142718 0.2657042 -9.9734945 -379.7143 0 1304200 -379.71433 -379.71433 0.88938168 1.8912527 0.62151236 0.15538 -379.71433 0 1304300 -379.71433 -379.71433 -2.5065924 -1.7019238 -3.1386641 -2.6791893 -379.71433 0 1304400 -379.71433 -379.71433 0.060475458 0.040018276 -0.40091552 0.54232362 -379.71433 0 1304500 -379.71433 -379.71433 0.19326136 0.31143226 0.12020633 0.14814548 -379.71433 0 1304600 -379.71433 -379.71433 0.00080740019 0.0010508951 0.00025003898 0.0011212665 -379.71433 0 1304700 -379.71433 -379.71433 0.00013210731 -0.00013596434 0.00025856828 0.00027371799 -379.71433 0 1304800 -379.71433 -379.71433 5.2074617e-06 5.9522157e-06 4.0417295e-06 5.6284399e-06 -379.71433 0 1304900 -379.71433 -379.71433 -9.1185655e-09 -1.1762521e-08 -3.0888101e-09 -1.2504365e-08 -379.71433 0 1304968 -379.71433 -379.71433 -3.7596232e-09 -1.010621e-08 -1.116061e-09 -5.6598988e-11 -379.71433 0 Loop time of 1.08431 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.713743779 -379.714331322 -379.714331322 Force two-norm initial, final = 0.366768 9.24305e-12 Force max component initial, final = 0.265684 8.83273e-12 Final line search alpha, max atom move = 1 8.83273e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92253 | 0.92253 | 0.92253 | 0.0 | 85.08 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 3.03 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 2.83 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.09 Other | | 0.09707 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304968 -379.66608 -379.66608 -18.310343 -298.62281 23.966608 219.72517 -379.66608 0 1305000 -379.66631 -379.66631 0.30366768 1.6502839 -20.908909 20.169628 -379.66631 0 1305100 -379.66633 -379.66633 1.7874485 2.5349808 3.6272241 -0.79985932 -379.66633 0 1305200 -379.66633 -379.66633 1.9836403 3.2592952 2.4785249 0.21310067 -379.66633 0 1305300 -379.66633 -379.66633 1.0714967 1.536961 1.7602584 -0.082729295 -379.66633 0 1305400 -379.66633 -379.66633 -0.0087740971 -0.081676029 0.011613163 0.043740575 -379.66633 0 1305500 -379.66633 -379.66633 0.012708077 0.01135404 0.01530447 0.011465719 -379.66633 0 1305600 -379.66633 -379.66633 -0.00032714987 -2.7237021e-05 3.5785536e-05 -0.00098999813 -379.66633 0 1305700 -379.66633 -379.66633 1.2627867e-05 1.2085282e-05 1.2177038e-05 1.3621281e-05 -379.66633 0 1305800 -379.66633 -379.66633 -1.3573138e-10 4.13575e-09 1.1309105e-09 -5.6738547e-09 -379.66633 0 1305805 -379.66633 -379.66633 -7.1892655e-10 1.5888096e-08 7.2247156e-09 -2.5269592e-08 -379.66633 0 Loop time of 1.02844 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.666075835 -379.666333525 -379.666333525 Force two-norm initial, final = 0.327796 2.90252e-11 Force max component initial, final = 0.260954 2.20794e-11 Final line search alpha, max atom move = 1 2.20794e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88126 | 0.88126 | 0.88126 | 0.0 | 85.69 Neigh | 0.023427 | 0.023427 | 0.023427 | 0.0 | 2.28 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 2.81 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.10 Other | | 0.0937 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305805 -379.63994 -379.63994 15.352463 -147.3298 20.70093 172.68626 -379.63994 0 1305900 -379.64004 -379.64004 -3.6642732 -6.249153 2.3959352 -7.1396018 -379.64004 0 1306000 -379.64005 -379.64005 0.0079692577 0.0076429165 0.046078829 -0.029813972 -379.64005 0 1306100 -379.64005 -379.64005 -0.00012875296 -0.0036941141 0.00086709582 0.0024407593 -379.64005 0 1306200 -379.64005 -379.64005 -7.538121e-05 0.00030603548 -0.0004216335 -0.00011054562 -379.64005 0 1306300 -379.64005 -379.64005 4.4296636e-10 9.4918499e-10 2.4197568e-10 1.3773841e-10 -379.64005 0 1306307 -379.64005 -379.64005 2.5563034e-09 -3.0835225e-09 4.8811593e-12 1.0747551e-08 -379.64005 0 Loop time of 0.619767 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.639941822 -379.640047968 -379.640047968 Force two-norm initial, final = 0.200686 1.06132e-11 Force max component initial, final = 0.150907 9.3914e-12 Final line search alpha, max atom move = 1 9.3914e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52841 | 0.52841 | 0.52841 | 0.0 | 85.26 Neigh | 0.016978 | 0.016978 | 0.016978 | 0.0 | 2.74 Comm | 0.017602 | 0.017602 | 0.017602 | 0.0 | 2.84 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.05609 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306307 -379.63792 -379.63792 60.870293 49.973842 9.7177323 122.91931 -379.63792 0 1306400 -379.63795 -379.63795 1.6475305 1.5923985 3.2001484 0.15004472 -379.63795 0 1306500 -379.63795 -379.63795 0.14907805 0.45299036 1.4341928 -1.4399491 -379.63795 0 1306600 -379.63795 -379.63795 -0.23126669 0.24739274 -0.31140305 -0.62978975 -379.63795 0 1306700 -379.63795 -379.63795 -0.0082653519 0.051741732 0.027300151 -0.10383794 -379.63795 0 1306800 -379.63795 -379.63795 -0.001167959 -0.002987178 -0.00051048204 -6.2171106e-06 -379.63795 0 1306900 -379.63795 -379.63795 -2.8940469e-07 4.6303845e-06 -6.1434785e-06 6.4487993e-07 -379.63795 0 1306907 -379.63795 -379.63795 1.5084044e-07 -9.8958736e-07 4.481584e-07 9.9395029e-07 -379.63795 0 Loop time of 0.727641 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.637918713 -379.637950794 -379.637950794 Force two-norm initial, final = 0.11696 5.40305e-09 Force max component initial, final = 0.10742 1.58016e-09 Final line search alpha, max atom move = 1 1.58016e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62805 | 0.62805 | 0.62805 | 0.0 | 86.31 Neigh | 0.011833 | 0.011833 | 0.011833 | 0.0 | 1.63 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 2.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.06669 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1306907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306907 -379.66043 -379.66043 86.112676 212.75835 5.1900188 40.389656 -379.66043 0 1307000 -379.66048 -379.66048 -2.2965902 -2.3108266 -2.2132248 -2.3657191 -379.66048 0 1307100 -379.66048 -379.66048 -0.39678476 -2.217535 0.23601443 0.79116631 -379.66048 0 1307200 -379.66048 -379.66048 -0.77724425 -1.0627008 -0.69513414 -0.57389779 -379.66048 0 1307300 -379.66048 -379.66048 -0.020991902 -0.030746342 -0.033434193 0.001204829 -379.66048 0 1307400 -379.66048 -379.66048 -0.00032081755 0.0013802986 -0.0016420574 -0.00070069382 -379.66048 0 1307500 -379.66048 -379.66048 1.3155983e-05 3.427021e-06 2.0316137e-05 1.572479e-05 -379.66048 0 1307555 -379.66048 -379.66048 -5.6613339e-06 -6.6054836e-06 -5.9857349e-06 -4.3927833e-06 -379.66048 0 Loop time of 0.765606 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.660427927 -379.660478976 -379.660478976 Force two-norm initial, final = 0.191148 9.88262e-09 Force max component initial, final = 0.185941 5.77252e-09 Final line search alpha, max atom move = 1 5.77252e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67059 | 0.67059 | 0.67059 | 0.0 | 87.59 Neigh | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.28 Comm | 0.020862 | 0.020862 | 0.020862 | 0.0 | 2.72 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.11 Other | | 0.07102 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1307555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307555 -379.70651 -379.70651 43.913531 230.25824 9.141615 -107.65926 -379.70651 0 1307600 -379.70683 -379.70683 1.9241938 5.2267168 5.4145348 -4.8686702 -379.70683 0 1307700 -379.70684 -379.70684 -2.2344131 -5.0902604 -1.5759889 -0.03699001 -379.70684 0 1307800 -379.70684 -379.70684 0.072902352 0.42095423 0.14931325 -0.35156043 -379.70684 0 1307900 -379.70684 -379.70684 0.0078063836 0.0087278683 0.015090677 -0.00039939391 -379.70684 0 1308000 -379.70684 -379.70684 1.5457956e-06 5.0426034e-06 -3.4185329e-05 3.3780112e-05 -379.70684 0 1308100 -379.70684 -379.70684 1.1999458e-08 -1.0914133e-08 -1.2470761e-08 5.9383267e-08 -379.70684 0 1308200 -379.70684 -379.70684 7.8391834e-09 8.7029775e-09 1.4196769e-08 6.1780392e-10 -379.70684 0 1308300 -379.70684 -379.70684 -3.390838e-09 -7.641895e-09 3.9823154e-09 -6.5129345e-09 -379.70684 0 1308323 -379.70684 -379.70684 1.2615037e-09 2.777172e-09 1.2010326e-09 -1.9369369e-10 -379.70684 0 Loop time of 0.96499 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.706512926 -379.706839978 -379.706839978 Force two-norm initial, final = 0.229826 3.74274e-12 Force max component initial, final = 0.201244 2.42686e-12 Final line search alpha, max atom move = 1 2.42686e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82426 | 0.82426 | 0.82426 | 0.0 | 85.42 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 2.53 Comm | 0.027319 | 0.027319 | 0.027319 | 0.0 | 2.83 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.10 Other | | 0.08782 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308323 -379.77648 -379.77648 -61.970967 104.8073 15.030365 -305.75057 -379.77648 0 1308400 -379.77758 -379.77758 -5.5137894 -14.130542 -12.924912 10.514086 -379.77758 0 1308500 -379.77758 -379.77758 1.3232317 -1.3295813 -0.53831574 5.8375921 -379.77758 0 1308600 -379.77759 -379.77759 -0.46926278 -0.088121855 1.3851419 -2.7048084 -379.77759 0 1308700 -379.77759 -379.77759 0.80670872 0.60055984 1.1101437 0.70942264 -379.77759 0 1308800 -379.77759 -379.77759 -0.010820403 -0.012088356 0.0041493835 -0.024522237 -379.77759 0 1308900 -379.77759 -379.77759 -0.00048144586 0.00092244443 -0.0078335987 0.0054668167 -379.77759 0 1309000 -379.77759 -379.77759 0.00024707401 6.4961081e-05 0.00057761646 9.8644491e-05 -379.77759 0 1309100 -379.77759 -379.77759 -2.6407499e-06 -1.5985431e-06 -3.6622941e-06 -2.6614124e-06 -379.77759 0 1309200 -379.77759 -379.77759 3.7500868e-09 -1.5920356e-10 1.2650718e-09 1.0144392e-08 -379.77759 0 1309210 -379.77759 -379.77759 -1.0634324e-09 -3.1692706e-09 -4.2271472e-09 4.2061205e-09 -379.77759 0 Loop time of 1.10477 on 1 procs for 887 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 = -379.776481062 -379.777590228 -379.777590228 Force two-norm initial, final = 0.299882 6.17392e-12 Force max component initial, final = 0.267212 3.69356e-12 Final line search alpha, max atom move = 1 3.69356e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.919 | 0.919 | 0.919 | 0.0 | 83.19 Neigh | 0.054322 | 0.054322 | 0.054322 | 0.0 | 4.92 Comm | 0.032534 | 0.032534 | 0.032534 | 0.0 | 2.94 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.09 Other | | 0.0977 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1309210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309210 -379.86949 -379.86949 -79.264343 163.79499 19.025511 -420.61353 -379.86949 0 1309300 -379.87109 -379.87109 -3.2777036 -12.30837 13.110127 -10.634868 -379.87109 0 1309400 -379.87112 -379.87112 -1.4476301 -1.6727009 -1.087665 -1.5825246 -379.87112 0 1309500 -379.87112 -379.87112 1.1189961 1.1298878 2.0353284 0.1917721 -379.87112 0 1309600 -379.87112 -379.87112 -0.007449102 -0.0096143113 -0.0036253476 -0.0091076469 -379.87112 0 1309700 -379.87112 -379.87112 -7.1505447e-05 -0.00020474543 0.00043860417 -0.00044837508 -379.87112 0 1309800 -379.87112 -379.87112 -6.0270706e-07 -3.8446309e-07 -8.709986e-07 -5.5265948e-07 -379.87112 0 1309900 -379.87112 -379.87112 1.4776865e-08 8.1320511e-09 3.0755283e-09 3.3123016e-08 -379.87112 0 1309986 -379.87112 -379.87112 -7.3175151e-09 1.0367466e-08 -2.0336902e-09 -3.0286321e-08 -379.87112 0 Loop time of 0.953847 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.869487995 -379.871117425 -379.871117425 Force two-norm initial, final = 0.412871 3.04584e-11 Force max component initial, final = 0.36753 2.6467e-11 Final line search alpha, max atom move = 1 2.6467e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79932 | 0.79932 | 0.79932 | 0.0 | 83.80 Neigh | 0.040254 | 0.040254 | 0.040254 | 0.0 | 4.22 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 2.92 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.08535 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309986 -379.97753 -379.97753 -15.163519 369.93793 5.1481938 -420.57668 -379.97753 0 1310000 -379.97868 -379.97868 -3.4673348 40.358998 104.28991 -155.05091 -379.97868 0 1310100 -379.97895 -379.97895 4.5921542 15.68484 13.872823 -15.7812 -379.97895 0 1310200 -379.97896 -379.97896 0.7074505 0.73972415 0.35505278 1.0275746 -379.97896 0 1310300 -379.97896 -379.97896 -0.039665928 -0.13249769 -0.054203341 0.067703243 -379.97896 0 1310400 -379.97896 -379.97896 -0.0075225472 -0.0074557838 -0.0072424788 -0.0078693789 -379.97896 0 1310500 -379.97896 -379.97896 -1.597783e-07 -9.7454645e-08 -2.1627872e-07 -1.6560152e-07 -379.97896 0 1310575 -379.97896 -379.97896 2.2239128e-09 1.8625673e-09 9.6414633e-10 3.8450247e-09 -379.97896 0 Loop time of 0.756692 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.977527499 -379.978956356 -379.978956356 Force two-norm initial, final = 0.503006 7.2673e-12 Force max component initial, final = 0.367424 3.35974e-12 Final line search alpha, max atom move = 1 3.35974e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60695 | 0.60695 | 0.60695 | 0.0 | 80.21 Neigh | 0.06051 | 0.06051 | 0.06051 | 0.0 | 8.00 Comm | 0.023194 | 0.023194 | 0.023194 | 0.0 | 3.07 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.09 Other | | 0.06523 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310575 -380.08775 -380.08775 37.241446 508.02262 -46.296335 -350.00195 -380.08775 0 1310600 -380.08861 -380.08861 69.340928 98.026055 72.73054 37.26619 -380.08861 0 1310700 -380.08868 -380.08868 13.602954 18.353252 7.3019475 15.153661 -380.08868 0 1310800 -380.08868 -380.08868 1.3239799 1.9915416 0.98526716 0.99513092 -380.08868 0 1310900 -380.08869 -380.08869 0.51814829 -0.24055768 0.072303261 1.7226993 -380.08869 0 1311000 -380.08869 -380.08869 -0.2181276 -0.20655047 -0.13781226 -0.31002008 -380.08869 0 1311100 -380.08869 -380.08869 -0.0002180541 -0.00011720655 -0.00020499962 -0.00033195614 -380.08869 0 1311154 -380.08869 -380.08869 -1.9244251e-05 -0.00013936428 -0.0001758288 0.00025746032 -380.08869 0 Loop time of 0.707915 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.087750644 -380.088685476 -380.088685476 Force two-norm initial, final = 0.548881 3.77666e-07 Force max component initial, final = 0.443768 2.24946e-07 Final line search alpha, max atom move = 1 2.24946e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5954 | 0.5954 | 0.5954 | 0.0 | 84.11 Neigh | 0.027201 | 0.027201 | 0.027201 | 0.0 | 3.84 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 2.89 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.06403 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311154 -380.18855 -380.18855 40.873743 467.91911 -110.5897 -234.70818 -380.18855 0 1311200 -380.18898 -380.18898 8.3091817 -4.5037885 7.5305159 21.900818 -380.18898 0 1311300 -380.18899 -380.18899 0.1982378 0.21957407 -0.080962802 0.45610212 -380.18899 0 1311400 -380.18899 -380.18899 0.035986524 0.029887764 0.12715442 -0.049082617 -380.18899 0 1311500 -380.18899 -380.18899 0.014377185 0.0046262603 0.025587137 0.012918158 -380.18899 0 1311562 -380.18899 -380.18899 0.0007484404 -0.00074685328 0.0061199673 -0.0031277928 -380.18899 0 Loop time of 0.483001 on 1 procs for 408 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 = -380.188550785 -380.188989267 -380.188989267 Force two-norm initial, final = 0.471861 6.08306e-06 Force max component initial, final = 0.408724 5.34666e-06 Final line search alpha, max atom move = 1 5.34666e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40929 | 0.40929 | 0.40929 | 0.0 | 84.74 Neigh | 0.014745 | 0.014745 | 0.014745 | 0.0 | 3.05 Comm | 0.014183 | 0.014183 | 0.014183 | 0.0 | 2.94 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.10 Other | | 0.04422 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 30 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 : 1311562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311562 -380.27249 -380.27249 48.118192 390.78766 -130.55882 -115.87427 -380.27249 0 1311600 -380.27263 -380.27263 0.60330253 -1.9036812 11.361784 -7.6481955 -380.27263 0 1311700 -380.27263 -380.27263 -0.73388955 -0.27516491 -0.94940006 -0.97710369 -380.27263 0 1311800 -380.27263 -380.27263 -0.59642071 -0.59833164 -0.63077596 -0.56015454 -380.27263 0 1311900 -380.27263 -380.27263 0.031136797 0.08204085 0.055407577 -0.044038036 -380.27263 0 1312000 -380.27263 -380.27263 -0.00073122687 0.0015443004 -0.0013147366 -0.0024232444 -380.27263 0 1312026 -380.27263 -380.27263 0.017464123 0.017850356 0.014630628 0.019911387 -380.27263 0 Loop time of 0.54416 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272489824 -380.272632722 -380.272632722 Force two-norm initial, final = 0.375188 2.66667e-05 Force max component initial, final = 0.341351 1.73944e-05 Final line search alpha, max atom move = 1 1.73944e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46699 | 0.46699 | 0.46699 | 0.0 | 85.82 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 1.96 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 2.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.10 Other | | 0.05029 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312026 -380.33645 -380.33645 49.499862 327.49161 -104.78881 -74.203219 -380.33645 0 1312100 -380.33651 -380.33651 -0.17614613 -0.58129364 0.13866072 -0.085805479 -380.33651 0 1312200 -380.33651 -380.33651 -0.64905219 -0.83695595 -0.45117485 -0.65902577 -380.33651 0 1312300 -380.33651 -380.33651 -0.0025698098 0.0012468136 -0.0036186916 -0.0053375513 -380.33651 0 1312400 -380.33651 -380.33651 -0.000385267 -0.0013915783 0.0014504961 -0.0012147188 -380.33651 0 1312500 -380.33651 -380.33651 -2.0198265e-08 -1.6647334e-06 2.250948e-07 1.3790438e-06 -380.33651 0 1312585 -380.33651 -380.33651 -1.4743803e-09 5.9027626e-09 6.093968e-09 -1.6419872e-08 -380.33651 0 Loop time of 0.64764 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.336448371 -380.336509897 -380.336509897 Force two-norm initial, final = 0.30754 1.77074e-11 Force max component initial, final = 0.286068 1.43443e-11 Final line search alpha, max atom move = 1 1.43443e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55988 | 0.55988 | 0.55988 | 0.0 | 86.45 Neigh | 0.0077877 | 0.0077877 | 0.0077877 | 0.0 | 1.20 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 2.81 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.06101 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1312585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312585 -380.38072 -380.38072 29.017973 237.72212 -59.151988 -91.516209 -380.38072 0 1312600 -380.38075 -380.38075 10.120333 29.275401 -13.700945 14.786542 -380.38075 0 1312700 -380.38076 -380.38076 0.06406016 0.11794825 -0.12412868 0.19836091 -380.38076 0 1312800 -380.38076 -380.38076 0.19489809 0.35680984 0.035036786 0.19284764 -380.38076 0 1312900 -380.38076 -380.38076 0.032918993 0.01254338 0.010509854 0.075703744 -380.38076 0 1313000 -380.38076 -380.38076 8.240688e-06 0.00013848787 -0.00014006453 2.6298722e-05 -380.38076 0 1313021 -380.38076 -380.38076 1.486068e-05 4.9544921e-05 3.4907317e-05 -3.9870197e-05 -380.38076 0 Loop time of 0.496882 on 1 procs for 436 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 = -380.380717552 -380.380763215 -380.380763215 Force two-norm initial, final = 0.228672 3.19128e-07 Force max component initial, final = 0.207658 9.56982e-08 Final line search alpha, max atom move = 1 9.56982e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42873 | 0.42873 | 0.42873 | 0.0 | 86.28 Neigh | 0.0072663 | 0.0072663 | 0.0072663 | 0.0 | 1.46 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 2.85 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.10 Other | | 0.04614 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1313021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313021 -380.40636 -380.40636 4.1722746 118.18331 -5.675194 -99.991289 -380.40636 0 1313100 -380.40639 -380.40639 -0.38540842 -0.25263652 -0.59133988 -0.31224885 -380.40639 0 1313200 -380.40639 -380.40639 0.042480156 0.28957343 -0.72333818 0.56120521 -380.40639 0 1313300 -380.40639 -380.40639 0.0090595057 -0.021594647 -0.033418848 0.082192012 -380.40639 0 1313400 -380.40639 -380.40639 0.0015370742 0.0046363862 -0.00091979745 0.00089463375 -380.40639 0 1313500 -380.40639 -380.40639 1.1070019e-05 -0.00012947552 0.00013560614 2.7079441e-05 -380.40639 0 1313600 -380.40639 -380.40639 1.3871257e-08 4.9474968e-08 -1.4903421e-08 7.0422234e-09 -380.40639 0 1313700 -380.40639 -380.40639 -1.6726608e-10 -8.2637403e-09 -5.3466339e-09 1.3108576e-08 -380.40639 0 1313771 -380.40639 -380.40639 3.7543689e-10 6.1519326e-09 1.7413108e-09 -6.7669327e-09 -380.40639 0 Loop time of 0.846372 on 1 procs for 750 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.406355806 -380.406390601 -380.406390601 Force two-norm initial, final = 0.135779 8.63296e-12 Force max component initial, final = 0.103238 5.91158e-12 Final line search alpha, max atom move = 1 5.91158e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73427 | 0.73427 | 0.73427 | 0.0 | 86.75 Neigh | 0.0081224 | 0.0081224 | 0.0081224 | 0.0 | 0.96 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 2.82 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07912 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313771 -380.41376 -380.41376 -4.5588795 -1.2630788 53.5601 -65.97366 -380.41376 0 1313800 -380.41377 -380.41377 1.7347776 -2.1794173 4.0361856 3.3475646 -380.41377 0 1313900 -380.41377 -380.41377 -0.12325808 1.6597932 -0.51341397 -1.5161534 -380.41377 0 1314000 -380.41377 -380.41377 0.65752708 1.5478261 -0.036719749 0.46147494 -380.41377 0 1314100 -380.41377 -380.41377 -0.85889961 -1.0968618 -0.59680201 -0.88303501 -380.41377 0 1314200 -380.41377 -380.41377 -0.042101272 -0.043941058 -0.038809011 -0.043553748 -380.41377 0 1314300 -380.41377 -380.41377 -5.0869716e-06 -0.00024985015 0.00021502933 1.9559899e-05 -380.41377 0 1314400 -380.41377 -380.41377 3.267034e-05 1.8719598e-05 3.9876915e-05 3.9414507e-05 -380.41377 0 1314500 -380.41377 -380.41377 2.5312143e-08 -8.5311096e-07 8.5821828e-07 7.0829105e-08 -380.41377 0 1314600 -380.41377 -380.41377 -4.8952568e-08 -9.325037e-08 1.2606827e-08 -6.621416e-08 -380.41377 0 1314640 -380.41377 -380.41377 2.4779081e-09 3.76337e-09 6.1869751e-10 3.0516569e-09 -380.41377 0 Loop time of 0.982364 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413755539 -380.413772072 -380.413772072 Force two-norm initial, final = 0.0747189 6.74605e-12 Force max component initial, final = 0.0576302 3.28739e-12 Final line search alpha, max atom move = 1 3.28739e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8558 | 0.8558 | 0.8558 | 0.0 | 87.12 Neigh | 0.0049639 | 0.0049639 | 0.0049639 | 0.0 | 0.51 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 2.80 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.10 Other | | 0.0929 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1314640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314640 -380.40266 -380.40266 -3.6422193 -116.6582 111.85083 -6.1192882 -380.40266 0 1314700 -380.40267 -380.40267 -0.49913616 -0.15648908 -1.4581565 0.11723711 -380.40267 0 1314800 -380.40267 -380.40267 0.0043300729 -0.0032755037 0.060051182 -0.043785459 -380.40267 0 1314900 -380.40267 -380.40267 0.0023509748 0.0047298789 0.0019997604 0.00032328522 -380.40267 0 1315000 -380.40267 -380.40267 5.6289951e-05 6.160093e-05 5.2562658e-05 5.4706264e-05 -380.40267 0 1315100 -380.40267 -380.40267 -5.0177667e-08 -1.9843239e-07 1.6460847e-07 -1.1670908e-07 -380.40267 0 1315196 -380.40267 -380.40267 8.8756007e-10 4.1392944e-09 2.9986052e-09 -4.4752194e-09 -380.40267 0 Loop time of 0.648275 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402661912 -380.402674883 -380.402674883 Force two-norm initial, final = 0.141351 6.62223e-12 Force max component initial, final = 0.101904 3.90921e-12 Final line search alpha, max atom move = 1 3.90921e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56541 | 0.56541 | 0.56541 | 0.0 | 87.22 Neigh | 0.0025086 | 0.0025086 | 0.0025086 | 0.0 | 0.39 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 2.82 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.06131 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1315196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315196 -380.37224 -380.37224 7.4298419 -206.73033 159.94211 69.077751 -380.37224 0 1315200 -380.37227 -380.37227 4.8289935 51.962282 -37.199001 -0.27630141 -380.37227 0 1315300 -380.37228 -380.37228 0.17561967 -0.90590294 1.3108769 0.12188505 -380.37228 0 1315400 -380.37228 -380.37228 1.4202251 0.78036627 2.0957918 1.3845171 -380.37228 0 1315500 -380.37228 -380.37228 -0.3252243 -0.15896633 -0.48266332 -0.33404324 -380.37228 0 1315600 -380.37228 -380.37228 0.042180727 0.047572453 0.010428585 0.068541143 -380.37228 0 1315700 -380.37228 -380.37228 0.0017137639 0.0036042143 0.0012898039 0.00024727355 -380.37228 0 1315800 -380.37228 -380.37228 0.00057833917 -0.00019094191 0.0030188774 -0.001092918 -380.37228 0 1315865 -380.37228 -380.37228 5.9931065e-06 4.6460282e-05 7.6452252e-05 -0.00010493321 -380.37228 0 Loop time of 0.78833 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372240392 -380.372279159 -380.372279159 Force two-norm initial, final = 0.236313 2.28896e-07 Force max component initial, final = 0.180583 9.16582e-08 Final line search alpha, max atom move = 1 9.16582e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68259 | 0.68259 | 0.68259 | 0.0 | 86.59 Neigh | 0.0083499 | 0.0083499 | 0.0083499 | 0.0 | 1.06 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 2.81 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.07433 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1315865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315865 -380.32133 -380.32133 29.531425 -259.3231 189.72778 158.18959 -380.32133 0 1315900 -380.32143 -380.32143 1.7384751 -2.246469 0.70382129 6.758073 -380.32143 0 1316000 -380.32143 -380.32143 0.88912723 0.34057121 2.1064958 0.22031471 -380.32143 0 1316100 -380.32143 -380.32143 0.19756034 0.16098836 -0.070031302 0.50172396 -380.32143 0 1316200 -380.32143 -380.32143 -0.040300033 -0.099216552 -0.054094371 0.032410825 -380.32143 0 1316300 -380.32143 -380.32143 5.5521904e-06 -4.2107928e-05 -0.00011896071 0.00017772521 -380.32143 0 1316378 -380.32143 -380.32143 1.5211642e-07 -1.0713691e-06 8.0830453e-07 7.1941381e-07 -380.32143 0 Loop time of 0.589154 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.32132723 -380.32143069 -380.32143069 Force two-norm initial, final = 0.313563 4.19493e-09 Force max component initial, final = 0.226526 9.36091e-10 Final line search alpha, max atom move = 1 9.36091e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50414 | 0.50414 | 0.50414 | 0.0 | 85.57 Neigh | 0.010681 | 0.010681 | 0.010681 | 0.0 | 1.81 Comm | 0.017423 | 0.017423 | 0.017423 | 0.0 | 2.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.11 Other | | 0.05616 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316378 -380.24999 -380.24999 41.677593 -316.7887 181.97803 259.84345 -380.24999 0 1316400 -380.25022 -380.25022 -1.8213005 -3.7284202 -16.559511 14.82403 -380.25022 0 1316500 -380.25024 -380.25024 -0.12596075 1.37372 -0.59137634 -1.1602259 -380.25024 0 1316600 -380.25024 -380.25024 -0.72338191 1.0486924 -1.772258 -1.4465802 -380.25024 0 1316700 -380.25024 -380.25024 -0.033408998 0.0095015612 -0.097223352 -0.012505203 -380.25024 0 1316800 -380.25024 -380.25024 5.1818253e-05 0.0012402647 0.0018400735 -0.0029248834 -380.25024 0 1316900 -380.25024 -380.25024 5.0706686e-06 1.414962e-05 1.1615746e-05 -1.055336e-05 -380.25024 0 1317000 -380.25024 -380.25024 -7.4773606e-09 -4.0446779e-09 -1.6109994e-08 -2.2774102e-09 -380.25024 0 1317065 -380.25024 -380.25024 6.8909515e-09 6.9294948e-10 4.9393619e-09 1.5040543e-08 -380.25024 0 Loop time of 0.815696 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.249985917 -380.250242265 -380.250242265 Force two-norm initial, final = 0.393985 1.5098e-11 Force max component initial, final = 0.27673 1.31373e-11 Final line search alpha, max atom move = 1 1.31373e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69862 | 0.69862 | 0.69862 | 0.0 | 85.65 Neigh | 0.016882 | 0.016882 | 0.016882 | 0.0 | 2.07 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 2.88 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.07582 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317065 -380.31732 -380.31732 -73.283977 -53.257151 250.46367 -417.05845 -380.31732 0 1317100 -380.31794 -380.31794 -28.829439 -77.338304 -6.780273 -2.36974 -380.31794 0 1317200 -380.31798 -380.31798 -0.10882612 -0.18701461 -0.26769452 0.12823076 -380.31798 0 1317300 -380.31798 -380.31798 -0.13866896 -0.16023778 -0.12412178 -0.13164732 -380.31798 0 1317400 -380.31798 -380.31798 -0.11125785 -0.11528846 -0.077715727 -0.14076938 -380.31798 0 1317500 -380.31798 -380.31798 -0.00032488894 0.0072706091 -0.0093958302 0.0011505542 -380.31798 0 1317599 -380.31798 -380.31798 8.9342458e-08 1.0399275e-05 -6.5045214e-06 -3.6267257e-06 -380.31798 0 Loop time of 0.652835 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.317324922 -380.317979043 -380.317979043 Force two-norm initial, final = 0.434921 1.15166e-08 Force max component initial, final = 0.364332 9.08427e-09 Final line search alpha, max atom move = 1 9.08427e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54289 | 0.54289 | 0.54289 | 0.0 | 83.16 Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 4.71 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 2.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.05916 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1317599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317599 -380.23844 -380.23844 -4.4425609 -431.25712 108.48838 309.44106 -380.23844 0 1317600 -380.23853 -380.23853 5.1622564 -16.770724 67.798292 -35.540799 -380.23853 0 1317700 -380.2388 -380.2388 -0.10151794 -1.5256062 -0.39017965 1.611232 -380.2388 0 1317800 -380.2388 -380.2388 0.022331083 0.022281485 0.024841685 0.019870079 -380.2388 0 1317900 -380.2388 -380.2388 0.00058504683 0.00013195935 0.00079437197 0.00082880916 -380.2388 0 1318000 -380.2388 -380.2388 2.0419581e-08 -8.0494603e-06 5.3246153e-06 2.7861037e-06 -380.2388 0 1318100 -380.2388 -380.2388 -3.6114567e-09 -1.6941324e-08 9.5951659e-09 -3.4882118e-09 -380.2388 0 1318200 -380.2388 -380.2388 -6.8740343e-09 -3.6234364e-08 8.5119996e-09 7.1002618e-09 -380.2388 0 1318247 -380.2388 -380.2388 1.657878e-09 7.6327406e-10 1.5446475e-09 2.6657125e-09 -380.2388 0 Loop time of 0.805729 on 1 procs for 648 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 = -380.23844016 -380.238798124 -380.238798124 Force two-norm initial, final = 0.475995 3.54777e-12 Force max component initial, final = 0.376714 2.32816e-12 Final line search alpha, max atom move = 1 2.32816e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68065 | 0.68065 | 0.68065 | 0.0 | 84.48 Neigh | 0.025674 | 0.025674 | 0.025674 | 0.0 | 3.19 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 2.90 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.10 Other | | 0.07503 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 43 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 : 1318247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318247 -380.14748 -380.14748 -16.902307 -482.52379 23.691411 408.12546 -380.14748 0 1318300 -380.14817 -380.14817 5.8566608 -2.4548321 9.4854811 10.539333 -380.14817 0 1318400 -380.14819 -380.14819 3.3564118 5.584587 3.3102674 1.1743809 -380.14819 0 1318500 -380.1482 -380.1482 -1.4046854 -0.99328279 -2.2741565 -0.946617 -380.1482 0 1318600 -380.1482 -380.1482 0.19418632 -2.1949428 1.7203201 1.0571817 -380.1482 0 1318700 -380.1482 -380.1482 -0.014224724 -0.019825266 -0.032506353 0.0096574462 -380.1482 0 1318800 -380.1482 -380.1482 -0.0022072753 -0.002549966 -0.0024405454 -0.0016313144 -380.1482 0 1318864 -380.1482 -380.1482 -0.001983821 -0.0068182338 0.0042571896 -0.0033904186 -380.1482 0 Loop time of 0.750348 on 1 procs for 617 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.14748467 -380.148195643 -380.148195643 Force two-norm initial, final = 0.558417 9.19003e-06 Force max component initial, final = 0.421496 5.95772e-06 Final line search alpha, max atom move = 1 5.95772e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62755 | 0.62755 | 0.62755 | 0.0 | 83.64 Neigh | 0.032731 | 0.032731 | 0.032731 | 0.0 | 4.36 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 2.93 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.06722 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1318864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318864 -380.05379 -380.05379 32.984537 -367.05979 1.5682363 464.44516 -380.05379 0 1318900 -380.05479 -380.05479 -3.4987916 -0.020171663 -11.13745 0.66124687 -380.05479 0 1319000 -380.05482 -380.05482 -0.0088651146 0.21071539 0.39402838 -0.63133911 -380.05482 0 1319100 -380.05482 -380.05482 -0.25487052 -0.11144581 -0.1694345 -0.48373125 -380.05482 0 1319200 -380.05482 -380.05482 0.0046440842 0.00058784775 -0.048740354 0.062084759 -380.05482 0 1319300 -380.05482 -380.05482 -4.4992553e-07 -1.2147899e-05 -2.152415e-05 3.2322272e-05 -380.05482 0 1319400 -380.05482 -380.05482 4.4811378e-09 -1.1637973e-08 1.4994347e-07 -1.2486209e-07 -380.05482 0 1319500 -380.05482 -380.05482 1.4457017e-08 3.2717739e-08 8.0478518e-09 2.6054597e-09 -380.05482 0 1319518 -380.05482 -380.05482 1.5737724e-09 3.6070949e-09 6.2270659e-10 4.9151557e-10 -380.05482 0 Loop time of 0.807683 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.053786787 -380.054823131 -380.054823131 Force two-norm initial, final = 0.527864 5.30732e-12 Force max component initial, final = 0.405703 3.1517e-12 Final line search alpha, max atom move = 1 3.1517e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6836 | 0.6836 | 0.6836 | 0.0 | 84.64 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 3.15 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 2.88 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.07436 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319518 -379.96726 -379.96726 86.56666 -206.97449 14.095523 452.57894 -379.96726 0 1319600 -379.96836 -379.96836 -3.3608203 -3.3358351 -4.3752505 -2.3713752 -379.96836 0 1319700 -379.96837 -379.96837 0.19973036 1.0739095 0.21440909 -0.68912746 -379.96837 0 1319800 -379.96837 -379.96837 0.057211828 0.512835 -0.21516753 -0.12603199 -379.96837 0 1319900 -379.96837 -379.96837 -0.026383216 -0.02330651 -0.023774206 -0.032068931 -379.96837 0 1320000 -379.96837 -379.96837 -0.0014982673 -0.0017418553 -0.0012995239 -0.0014534226 -379.96837 0 1320100 -379.96837 -379.96837 -1.8721726e-06 -9.7990827e-07 -2.9329351e-06 -1.7036744e-06 -379.96837 0 1320143 -379.96837 -379.96837 -5.702734e-08 -7.4628277e-09 -1.8578867e-08 -1.4504032e-07 -379.96837 0 Loop time of 0.750942 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.967261901 -379.968368876 -379.968368876 Force two-norm initial, final = 0.449417 1.3446e-10 Force max component initial, final = 0.395353 1.26686e-10 Final line search alpha, max atom move = 1 1.26686e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63546 | 0.63546 | 0.63546 | 0.0 | 84.62 Neigh | 0.02515 | 0.02515 | 0.02515 | 0.0 | 3.35 Comm | 0.021533 | 0.021533 | 0.021533 | 0.0 | 2.87 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.06779 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320143 -379.89501 -379.89501 60.414623 -208.05215 27.964363 361.33166 -379.89501 0 1320200 -379.89576 -379.89576 13.981447 11.846418 18.633701 11.464223 -379.89576 0 1320300 -379.89577 -379.89577 0.34348439 0.96605006 0.092238689 -0.027835577 -379.89577 0 1320382 -379.89577 -379.89577 -0.041626077 -0.062686772 0.10513414 -0.16732559 -379.89577 0 Loop time of 0.312531 on 1 procs for 239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.895007622 -379.89577315 -379.89577315 Force two-norm initial, final = 0.377008 0.000184499 Force max component initial, final = 0.315671 0.000146166 Final line search alpha, max atom move = 1 0.000146166 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24128 | 0.24128 | 0.24128 | 0.0 | 77.20 Neigh | 0.035246 | 0.035246 | 0.035246 | 0.0 | 11.28 Comm | 0.0098302 | 0.0098302 | 0.0098302 | 0.0 | 3.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.09 Other | | 0.02585 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1320382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320382 -379.83902 -379.83902 -18.539472 -316.78357 29.129312 232.03584 -379.83902 0 1320400 -379.83932 -379.83932 -6.4092037 -8.4849052 2.835418 -13.578124 -379.83932 0 1320500 -379.83935 -379.83935 2.1724122 1.1810088 2.9026259 2.4336018 -379.83935 0 1320600 -379.83935 -379.83935 0.56569329 -0.38868452 1.1359637 0.94980064 -379.83935 0 1320700 -379.83935 -379.83935 0.013022393 0.093070961 -0.053927541 -7.6240681e-05 -379.83935 0 1320800 -379.83935 -379.83935 1.3497671e-06 -9.9224967e-06 3.2960125e-05 -1.8988327e-05 -379.83935 0 1320900 -379.83935 -379.83935 -1.1770908e-09 2.4612746e-09 -5.708915e-09 -2.836318e-10 -379.83935 0 1320922 -379.83935 -379.83935 -6.9135522e-09 -9.3265255e-09 -8.3207809e-09 -3.0933502e-09 -379.83935 0 Loop time of 0.649691 on 1 procs for 540 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 = -379.839024937 -379.839354107 -379.839354107 Force two-norm initial, final = 0.348919 1.22864e-11 Force max component initial, final = 0.276771 8.14999e-12 Final line search alpha, max atom move = 1 8.14999e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55455 | 0.55455 | 0.55455 | 0.0 | 85.36 Neigh | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.54 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 2.85 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05933 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320922 -379.80145 -379.80145 -26.04909 -245.17913 19.650833 147.38102 -379.80145 0 1321000 -379.80157 -379.80157 4.4100059 2.6456352 6.5510477 4.0333349 -379.80157 0 1321100 -379.80157 -379.80157 1.5314557 2.5909432 1.1804044 0.82301943 -379.80157 0 1321200 -379.80157 -379.80157 0.3456337 0.12208603 0.37670337 0.53811171 -379.80157 0 1321300 -379.80157 -379.80157 0.010553698 0.0066585847 0.0069091413 0.018093367 -379.80157 0 1321400 -379.80157 -379.80157 1.1562015e-07 2.4483476e-05 -2.8174236e-05 4.0376207e-06 -379.80157 0 1321411 -379.80157 -379.80157 -2.352179e-07 3.1543983e-06 -4.5772638e-06 7.1721183e-07 -379.80157 0 Loop time of 0.591606 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.801453733 -379.801569797 -379.801569797 Force two-norm initial, final = 0.252447 8.09118e-09 Force max component initial, final = 0.214213 3.99898e-09 Final line search alpha, max atom move = 1 3.99898e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50978 | 0.50978 | 0.50978 | 0.0 | 86.17 Neigh | 0.010255 | 0.010255 | 0.010255 | 0.0 | 1.73 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.82 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05419 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321411 -379.78578 -379.78578 5.033555 -69.565391 0.89596406 83.770092 -379.78578 0 1321500 -379.7858 -379.7858 0.17799666 0.37345135 0.033076611 0.12746201 -379.7858 0 1321600 -379.7858 -379.7858 -0.0047009017 -0.006739449 -0.0077381553 0.00037489929 -379.7858 0 1321700 -379.7858 -379.7858 0.002356951 0.0019976838 0.0033117478 0.0017614213 -379.7858 0 1321800 -379.7858 -379.7858 -3.3066875e-05 -3.9864499e-05 -4.1131013e-05 -1.8205113e-05 -379.7858 0 1321900 -379.7858 -379.7858 5.9718215e-08 5.4782488e-08 5.4116266e-08 7.0255889e-08 -379.7858 0 1321925 -379.7858 -379.7858 1.1977628e-09 -1.7924477e-09 4.135026e-10 4.9722336e-09 -379.7858 0 Loop time of 0.613423 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.785781791 -379.78580214 -379.78580214 Force two-norm initial, final = 0.0957606 7.23904e-12 Force max component initial, final = 0.0731896 4.34405e-12 Final line search alpha, max atom move = 1 4.34405e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53263 | 0.53263 | 0.53263 | 0.0 | 86.83 Neigh | 0.006376 | 0.006376 | 0.006376 | 0.0 | 1.04 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 2.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.10 Other | | 0.05663 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321925 -379.7938 -379.7938 36.82229 115.36206 -17.500731 12.605544 -379.7938 0 1322000 -379.79382 -379.79382 0.64477211 0.24995084 1.0865873 0.59777814 -379.79382 0 1322100 -379.79382 -379.79382 -0.50811085 0.38297571 -0.44679361 -1.4605146 -379.79382 0 1322200 -379.79382 -379.79382 0.012191111 0.0026743571 0.013693255 0.020205719 -379.79382 0 1322300 -379.79382 -379.79382 0.0030451126 0.0039566094 0.0018529752 0.0033257532 -379.79382 0 1322400 -379.79382 -379.79382 -3.2991397e-10 8.4833696e-10 1.3798117e-08 -1.5636196e-08 -379.79382 0 1322464 -379.79382 -379.79382 -3.6935002e-09 -7.5169687e-09 2.4932526e-10 -3.8128572e-09 -379.79382 0 Loop time of 0.646264 on 1 procs for 539 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 = -379.793800938 -379.793824821 -379.793824821 Force two-norm initial, final = 0.104245 1.1578e-11 Force max component initial, final = 0.100792 6.56731e-12 Final line search alpha, max atom move = 1 6.56731e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56442 | 0.56442 | 0.56442 | 0.0 | 87.34 Neigh | 0.0037544 | 0.0037544 | 0.0037544 | 0.0 | 0.58 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 2.72 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05977 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1322464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322464 -379.82513 -379.82513 35.367332 223.26001 -25.485805 -91.672208 -379.82513 0 1322500 -379.8253 -379.8253 -1.0562506 -11.024162 7.2623555 0.5930543 -379.8253 0 1322600 -379.82531 -379.82531 4.8014188 1.4868052 4.4317231 8.4857281 -379.82531 0 1322700 -379.82531 -379.82531 -1.0398361 -1.0257272 -2.1307177 0.036936534 -379.82531 0 1322800 -379.82531 -379.82531 -0.18413756 0.086423045 0.35766372 -0.99649945 -379.82531 0 1322900 -379.82531 -379.82531 0.12059851 0.078073766 0.16184569 0.12187606 -379.82531 0 1323000 -379.82531 -379.82531 1.4479341e-05 -6.3790768e-06 -5.3678612e-05 0.00010349571 -379.82531 0 1323100 -379.82531 -379.82531 3.3707288e-07 3.2125795e-07 3.9947598e-07 2.9048469e-07 -379.82531 0 1323200 -379.82531 -379.82531 8.360731e-09 6.3496778e-09 9.5087976e-09 9.2237176e-09 -379.82531 0 1323254 -379.82531 -379.82531 -4.0427525e-09 -1.7977952e-08 3.4000664e-09 2.4496284e-09 -379.82531 0 Loop time of 0.963313 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.825126515 -379.825308938 -379.825308938 Force two-norm initial, final = 0.216763 1.68712e-11 Force max component initial, final = 0.195066 1.57056e-11 Final line search alpha, max atom move = 1 1.57056e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83781 | 0.83781 | 0.83781 | 0.0 | 86.97 Neigh | 0.0087209 | 0.0087209 | 0.0087209 | 0.0 | 0.91 Comm | 0.026689 | 0.026689 | 0.026689 | 0.0 | 2.77 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.09 Other | | 0.08901 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323254 -379.87904 -379.87904 -40.787506 152.76873 -23.594129 -251.53711 -379.87904 0 1323300 -379.87967 -379.87967 8.2208329 -1.3227655 17.502644 8.48262 -379.87967 0 1323400 -379.87971 -379.87971 10.506567 1.8811465 9.6830514 19.955502 -379.87971 0 1323500 -379.87972 -379.87972 3.7784713 3.2051489 -0.61195192 8.7422169 -379.87972 0 1323600 -379.87973 -379.87973 4.6059145 2.6841281 8.5409924 2.5926229 -379.87973 0 1323700 -379.87974 -379.87974 2.5160735 3.7647528 0.37925434 3.4042134 -379.87974 0 1323800 -379.87974 -379.87974 0.74468958 1.0660234 -0.5001978 1.6682432 -379.87974 0 1323900 -379.87974 -379.87974 0.28914493 0.51309407 -0.032211203 0.38655192 -379.87974 0 1324000 -379.87974 -379.87974 0.19231208 0.19030085 0.21104961 0.1755858 -379.87974 0 1324100 -379.87974 -379.87974 0.0010813598 0.0032634944 0.0011031747 -0.0011225898 -379.87974 0 1324200 -379.87974 -379.87974 5.84862e-06 7.6121303e-06 2.291188e-06 7.6425417e-06 -379.87974 0 1324300 -379.87974 -379.87974 8.4577209e-07 8.6520615e-06 -3.1999776e-06 -2.9147676e-06 -379.87974 0 1324400 -379.87974 -379.87974 1.191377e-08 1.1728933e-08 1.2435744e-08 1.1576632e-08 -379.87974 0 1324457 -379.87974 -379.87974 -2.8618369e-08 -1.0797328e-08 -3.8710736e-08 -3.6347044e-08 -379.87974 0 Loop time of 1.46049 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.879042945 -379.879740252 -379.879740252 Force two-norm initial, final = 0.270636 4.78296e-11 Force max component initial, final = 0.219769 3.38174e-11 Final line search alpha, max atom move = 1 3.38174e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 83.86 Neigh | 0.061413 | 0.061413 | 0.061413 | 0.0 | 4.20 Comm | 0.042339 | 0.042339 | 0.042339 | 0.0 | 2.90 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.09 Other | | 0.1304 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324457 -379.95521 -379.95521 -83.632824 136.07781 -11.792947 -375.18334 -379.95521 0 1324500 -379.95627 -379.95627 -62.603713 -117.75982 -35.399338 -34.651979 -379.95627 0 1324600 -379.95644 -379.95644 2.2821363 -4.7904543 1.3968771 10.239986 -379.95644 0 1324700 -379.95644 -379.95644 6.8610789 6.3378139 4.8878728 9.35755 -379.95644 0 1324800 -379.95645 -379.95645 -0.4813753 -1.2753328 -0.72604923 0.55725615 -379.95645 0 1324900 -379.95645 -379.95645 -0.021221827 -0.10132109 0.054523963 -0.016868358 -379.95645 0 1325000 -379.95645 -379.95645 1.3870311e-05 4.4023997e-05 -4.1167494e-05 3.8754429e-05 -379.95645 0 1325042 -379.95645 -379.95645 3.227782e-06 -5.4734105e-06 1.1257575e-05 3.8991821e-06 -379.95645 0 Loop time of 0.773577 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.955210177 -379.956449404 -379.956449404 Force two-norm initial, final = 0.364882 1.2084e-08 Force max component initial, final = 0.327759 9.83259e-09 Final line search alpha, max atom move = 1 9.83259e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62324 | 0.62324 | 0.62324 | 0.0 | 80.57 Neigh | 0.060607 | 0.060607 | 0.060607 | 0.0 | 7.83 Comm | 0.023361 | 0.023361 | 0.023361 | 0.0 | 3.02 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.09 Other | | 0.06558 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1325042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325042 -380.04776 -380.04776 -13.445186 330.65209 1.3219253 -372.30958 -380.04776 0 1325100 -380.04882 -380.04882 -12.50599 -14.578166 -5.6357701 -17.304034 -380.04882 0 1325200 -380.04886 -380.04886 0.024439231 1.010615 -0.071064865 -0.86623246 -380.04886 0 1325300 -380.04886 -380.04886 -1.9870447 -1.5630816 -2.3290064 -2.069046 -380.04886 0 1325400 -380.04886 -380.04886 -0.002892577 -0.015551857 0.04944637 -0.042572243 -380.04886 0 1325467 -380.04886 -380.04886 0.057086864 0.080996143 0.010986757 0.079277691 -380.04886 0 Loop time of 0.565076 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 = -380.047764063 -380.048864313 -380.048864313 Force two-norm initial, final = 0.446734 0.00010575 Force max component initial, final = 0.325191 7.07234e-05 Final line search alpha, max atom move = 1 7.07234e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46 | 0.46 | 0.46 | 0.0 | 81.40 Neigh | 0.038857 | 0.038857 | 0.038857 | 0.0 | 6.88 Comm | 0.016788 | 0.016788 | 0.016788 | 0.0 | 2.97 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.04883 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1325467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325467 -380.14503 -380.14503 74.67172 520.69634 -13.800118 -282.88106 -380.14503 0 1325500 -380.1456 -380.1456 -7.3454744 2.9520322 8.5018443 -33.4903 -380.1456 0 1325600 -380.14566 -380.14566 3.2349798 4.4686533 2.729398 2.5068882 -380.14566 0 1325700 -380.14566 -380.14566 -0.17694604 -0.62701987 -0.55606833 0.65225009 -380.14566 0 1325800 -380.14566 -380.14566 -0.071839885 0.58198115 -0.21116484 -0.58633597 -380.14566 0 1325900 -380.14566 -380.14566 0.19122075 0.27755485 0.15367382 0.14243358 -380.14566 0 1326000 -380.14566 -380.14566 0.00040900886 -0.0014496453 0.00030222135 0.0023744505 -380.14566 0 1326100 -380.14566 -380.14566 1.7300687e-06 -1.5418188e-06 -2.1962017e-05 2.8694041e-05 -380.14566 0 1326200 -380.14566 -380.14566 1.6464325e-08 3.1030973e-07 2.3986198e-07 -5.0077874e-07 -380.14566 0 1326300 -380.14566 -380.14566 -8.4961135e-09 -2.3820288e-09 -1.6364213e-08 -6.7420987e-09 -380.14566 0 1326366 -380.14566 -380.14566 -1.5214136e-11 9.3119354e-10 2.3970434e-10 -1.2165403e-09 -380.14566 0 Loop time of 1.10313 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.145032974 -380.145658313 -380.145658313 Force two-norm initial, final = 0.523226 1.94216e-12 Force max component initial, final = 0.454752 1.06271e-12 Final line search alpha, max atom move = 1 1.06271e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94553 | 0.94553 | 0.94553 | 0.0 | 85.71 Neigh | 0.026589 | 0.026589 | 0.026589 | 0.0 | 2.41 Comm | 0.030785 | 0.030785 | 0.030785 | 0.0 | 2.79 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.09 Other | | 0.09895 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326366 -380.23553 -380.23553 91.560962 526.532 -87.921913 -163.9272 -380.23553 0 1326400 -380.23578 -380.23578 -27.802531 -24.030625 -33.120565 -26.256403 -380.23578 0 1326500 -380.23579 -380.23579 -0.67150093 1.6482523 1.4659956 -5.1287506 -380.23579 0 1326600 -380.23579 -380.23579 1.7270255 -0.28931864 2.2072009 3.2631943 -380.23579 0 1326700 -380.23579 -380.23579 1.0776567 1.1541837 1.3779802 0.70080609 -380.23579 0 1326800 -380.23579 -380.23579 -0.011735199 -0.026369886 0.0025322257 -0.011367937 -380.23579 0 1326900 -380.23579 -380.23579 -0.00072170334 -0.0014148629 -0.0007337974 -1.6449696e-05 -380.23579 0 1327000 -380.23579 -380.23579 -9.1517954e-06 -1.7493425e-05 -4.8046284e-05 3.8084322e-05 -380.23579 0 1327100 -380.23579 -380.23579 -2.2135839e-07 -1.0811156e-06 2.4016736e-07 1.7687303e-07 -380.23579 0 1327154 -380.23579 -380.23579 -2.8997458e-09 -4.1713366e-09 -1.0447037e-09 -3.483197e-09 -380.23579 0 Loop time of 0.960193 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.235534527 -380.235787303 -380.235787303 Force two-norm initial, final = 0.489604 6.51179e-12 Force max component initial, final = 0.45985 3.64197e-12 Final line search alpha, max atom move = 1 3.64197e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82655 | 0.82655 | 0.82655 | 0.0 | 86.08 Neigh | 0.019815 | 0.019815 | 0.019815 | 0.0 | 2.06 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 2.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.09 Other | | 0.08606 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327154 -380.31045 -380.31045 73.138712 450.00994 -175.64876 -54.945043 -380.31045 0 1327200 -380.31055 -380.31055 0.78505171 1.1554443 -2.0282711 3.2279819 -380.31055 0 1327300 -380.31055 -380.31055 0.0082493923 -1.3776605 -0.26016753 1.6625762 -380.31055 0 1327400 -380.31055 -380.31055 0.28601956 0.019742081 0.29360584 0.54471078 -380.31055 0 1327500 -380.31055 -380.31055 0.016852464 0.029052784 0.036815861 -0.015311252 -380.31055 0 1327600 -380.31055 -380.31055 -4.3682784e-07 -2.8754904e-05 3.0833395e-05 -3.3889742e-06 -380.31055 0 1327700 -380.31055 -380.31055 -2.2819207e-08 -2.4201198e-08 -2.4354888e-08 -1.9901535e-08 -380.31055 0 1327773 -380.31055 -380.31055 -8.7794528e-10 8.2721378e-09 -1.2285068e-08 1.3790939e-09 -380.31055 0 Loop time of 0.757958 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.310453687 -380.310551315 -380.310551315 Force two-norm initial, final = 0.424909 1.40115e-11 Force max component initial, final = 0.393036 1.07323e-11 Final line search alpha, max atom move = 1 1.07323e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65836 | 0.65836 | 0.65836 | 0.0 | 86.86 Neigh | 0.0077994 | 0.0077994 | 0.0077994 | 0.0 | 1.03 Comm | 0.020835 | 0.020835 | 0.020835 | 0.0 | 2.75 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.07006 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327773 -380.36452 -380.36452 60.658053 378.00691 -206.7048 10.672046 -380.36452 0 1327800 -380.36458 -380.36458 0.040637472 -0.025172284 -0.15942077 0.30650548 -380.36458 0 1327900 -380.36458 -380.36458 -0.009396691 -0.0090705496 -0.012137486 -0.0069820372 -380.36458 0 1327969 -380.36458 -380.36458 0.0011202685 0.01220901 0.006492302 -0.015340506 -380.36458 0 Loop time of 0.242526 on 1 procs for 196 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 = -380.364515713 -380.364577764 -380.364577764 Force two-norm initial, final = 0.376442 1.80575e-05 Force max component initial, final = 0.330164 1.33997e-05 Final line search alpha, max atom move = 1 1.33997e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21145 | 0.21145 | 0.21145 | 0.0 | 87.19 Neigh | 0.0021086 | 0.0021086 | 0.0021086 | 0.0 | 0.87 Comm | 0.0065384 | 0.0065384 | 0.0065384 | 0.0 | 2.70 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.09 Other | | 0.02217 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1327969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327969 -380.39676 -380.39676 45.333355 302.06661 -187.63394 21.56739 -380.39676 0 1328000 -380.3968 -380.3968 0.48302834 -0.38353302 0.40794701 1.424671 -380.3968 0 1328100 -380.3968 -380.3968 -0.47791569 -0.39007566 -0.69397976 -0.34969163 -380.3968 0 1328200 -380.3968 -380.3968 -0.033592029 -0.50993098 0.44466412 -0.035509223 -380.3968 0 1328300 -380.3968 -380.3968 0.07055434 0.10981693 0.054405304 0.047440783 -380.3968 0 1328400 -380.3968 -380.3968 -0.008980967 -0.01201833 -0.0067929113 -0.0081316597 -380.3968 0 1328455 -380.3968 -380.3968 -0.0001601387 -0.00032965305 0.0014934273 -0.0016441903 -380.3968 0 Loop time of 0.59186 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396755417 -380.396802328 -380.396802328 Force two-norm initial, final = 0.311304 1.97572e-06 Force max component initial, final = 0.263846 1.4362e-06 Final line search alpha, max atom move = 1 1.4362e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52034 | 0.52034 | 0.52034 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 2.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.10 Other | | 0.05482 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1328455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328455 -380.40846 -380.40846 25.179634 198.65161 -141.16794 18.055229 -380.40846 0 1328500 -380.40849 -380.40849 0.018580457 0.31828037 2.1419459 -2.4044849 -380.40849 0 1328600 -380.40849 -380.40849 0.13304451 0.79239539 0.18447735 -0.57773919 -380.40849 0 1328700 -380.40849 -380.40849 0.10387099 0.16056681 0.20165815 -0.050611986 -380.40849 0 1328800 -380.40849 -380.40849 0.091686652 0.13446483 0.1164872 0.024107926 -380.40849 0 1328900 -380.40849 -380.40849 0.00024786443 0.00087890236 0.00047691244 -0.00061222152 -380.40849 0 1329000 -380.40849 -380.40849 2.471387e-09 -7.6033689e-08 -8.808506e-08 1.7153291e-07 -380.40849 0 1329100 -380.40849 -380.40849 -4.5249019e-09 -3.9986932e-09 -3.9841214e-09 -5.5918911e-09 -380.40849 0 1329149 -380.40849 -380.40849 1.4597824e-09 3.4761452e-09 1.6520744e-09 -7.4887228e-10 -380.40849 0 Loop time of 0.819301 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408461427 -380.408487963 -380.408487963 Force two-norm initial, final = 0.213707 5.30199e-12 Force max component initial, final = 0.173522 3.03606e-12 Final line search alpha, max atom move = 1 3.03606e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71996 | 0.71996 | 0.71996 | 0.0 | 87.88 Neigh | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.14 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 2.71 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.07502 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1329149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329149 -380.40107 -380.40107 12.13947 78.974891 -81.672116 39.115634 -380.40107 0 1329200 -380.40109 -380.40109 -1.9931042 -1.4677479 -3.6235512 -0.88801348 -380.40109 0 1329300 -380.40109 -380.40109 -0.56859081 -0.44838559 -0.73273456 -0.52465228 -380.40109 0 1329400 -380.40109 -380.40109 -0.00021112819 -0.00026093742 -0.0014253595 0.0010529123 -380.40109 0 1329422 -380.40109 -380.40109 -0.0018849927 -0.00090888378 -0.0024904961 -0.0022555981 -380.40109 0 Loop time of 0.338218 on 1 procs for 273 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 = -380.401071548 -380.401090166 -380.401090166 Force two-norm initial, final = 0.105694 3.07313e-06 Force max component initial, final = 0.0713423 2.17567e-06 Final line search alpha, max atom move = 1 2.17567e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29364 | 0.29364 | 0.29364 | 0.0 | 86.82 Neigh | 0.0033741 | 0.0033741 | 0.0033741 | 0.0 | 1.00 Comm | 0.0093238 | 0.0093238 | 0.0093238 | 0.0 | 2.76 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.10 Other | | 0.0315 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329422 -380.37557 -380.37557 4.9165295 -41.709647 -21.784718 78.243953 -380.37557 0 1329500 -380.3756 -380.3756 -9.7537604 -6.3369555 -9.0946654 -13.82966 -380.3756 0 1329600 -380.3756 -380.3756 0.62938511 1.0108738 0.29827278 0.57900871 -380.3756 0 1329700 -380.3756 -380.3756 0.0073420575 -0.5639266 0.36716167 0.2187911 -380.3756 0 1329800 -380.3756 -380.3756 -0.0072034333 -0.0069571978 -0.0065732168 -0.0080798854 -380.3756 0 1329898 -380.3756 -380.3756 5.467805e-05 0.00012341294 -1.9970765e-05 6.0591976e-05 -380.3756 0 Loop time of 0.575194 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375569162 -380.3756003 -380.3756003 Force two-norm initial, final = 0.0812878 1.21783e-07 Force max component initial, final = 0.0683489 1.07811e-07 Final line search alpha, max atom move = 1 1.07811e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49748 | 0.49748 | 0.49748 | 0.0 | 86.49 Neigh | 0.0088282 | 0.0088282 | 0.0088282 | 0.0 | 1.53 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 2.75 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.05241 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1329898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329898 -380.33235 -380.33235 0.48207571 -156.05698 34.631243 122.87197 -380.33235 0 1329900 -380.33237 -380.33237 7.6640384 11.256771 -6.5234601 18.258804 -380.33237 0 1330000 -380.33242 -380.33242 3.2940941 3.965973 3.1716578 2.7446516 -380.33242 0 1330100 -380.33242 -380.33242 0.13123138 -0.012430951 -0.64666844 1.0527935 -380.33242 0 1330200 -380.33242 -380.33242 -0.20523488 -0.13644215 -0.44863252 -0.03062996 -380.33242 0 1330300 -380.33242 -380.33242 0.00049175278 -0.0053121848 0.0070182627 -0.00023081955 -380.33242 0 1330400 -380.33242 -380.33242 -1.4230527e-05 -1.6607801e-05 -3.1872938e-05 5.789159e-06 -380.33242 0 1330421 -380.33242 -380.33242 1.7407228e-06 3.1331667e-05 2.264943e-05 -4.8758928e-05 -380.33242 0 Loop time of 0.652577 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.332354123 -380.33241786 -380.33241786 Force two-norm initial, final = 0.177289 6.39964e-08 Force max component initial, final = 0.136323 4.25904e-08 Final line search alpha, max atom move = 1 4.25904e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56579 | 0.56579 | 0.56579 | 0.0 | 86.70 Neigh | 0.0089982 | 0.0089982 | 0.0089982 | 0.0 | 1.38 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 2.75 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.10 Other | | 0.05906 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1330421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330421 -380.27106 -380.27106 10.896595 -233.50112 83.131407 183.0595 -380.27106 0 1330500 -380.2712 -380.2712 0.29402803 4.3416155 1.9884444 -5.4479759 -380.2712 0 1330600 -380.2712 -380.2712 2.495533 1.745252 1.5468809 4.1944662 -380.2712 0 1330700 -380.2712 -380.2712 -0.15184518 0.15518532 1.1963217 -1.8070426 -380.2712 0 1330800 -380.2712 -380.2712 0.43049652 0.6621474 0.0026092053 0.62673295 -380.2712 0 1330900 -380.2712 -380.2712 -0.016781676 -0.032424866 -0.034701549 0.016781389 -380.2712 0 1331000 -380.2712 -380.2712 -0.00072026719 -0.0021917928 0.0018833905 -0.0018523992 -380.2712 0 1331100 -380.2712 -380.2712 4.7163087e-05 4.3683394e-05 7.0985633e-05 2.6820234e-05 -380.2712 0 1331200 -380.2712 -380.2712 8.0764237e-08 1.1410207e-08 2.1304827e-07 1.783423e-08 -380.2712 0 1331283 -380.2712 -380.2712 6.5980175e-09 8.3743158e-09 6.4644959e-09 4.9552407e-09 -380.2712 0 Loop time of 1.05369 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.271062688 -380.271198403 -380.271198403 Force two-norm initial, final = 0.27097 1.08781e-11 Force max component initial, final = 0.203977 7.3169e-12 Final line search alpha, max atom move = 1 7.3169e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91783 | 0.91783 | 0.91783 | 0.0 | 87.11 Neigh | 0.0090532 | 0.0090532 | 0.0090532 | 0.0 | 0.86 Comm | 0.028955 | 0.028955 | 0.028955 | 0.0 | 2.75 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.10 Other | | 0.09664 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1331283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331283 -380.1915 -380.1915 30.39795 -291.18129 112.89802 269.47712 -380.1915 0 1331300 -380.19178 -380.19178 -5.5174072 0.16104591 -11.549959 -5.1633087 -380.19178 0 1331400 -380.19181 -380.19181 -1.0861877 0.15469297 -0.75036654 -2.6628895 -380.19181 0 1331500 -380.19181 -380.19181 1.2181328 0.49217718 2.2517938 0.91042728 -380.19181 0 1331600 -380.19181 -380.19181 0.066644291 0.021929585 0.10758716 0.070416124 -380.19181 0 1331649 -380.19181 -380.19181 -0.061127006 -0.060669535 -0.062838201 -0.059873282 -380.19181 0 Loop time of 0.454974 on 1 procs for 366 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.191496642 -380.191812138 -380.191812138 Force two-norm initial, final = 0.364354 9.27625e-05 Force max component initial, final = 0.254368 5.48888e-05 Final line search alpha, max atom move = 1 5.48888e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38274 | 0.38274 | 0.38274 | 0.0 | 84.12 Neigh | 0.017944 | 0.017944 | 0.017944 | 0.0 | 3.94 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 2.87 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.09 Other | | 0.04071 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331649 -380.0953 -380.0953 25.432766 -389.86301 102.94629 363.21502 -380.0953 0 1331700 -380.09597 -380.09597 -2.2522825 -2.2172787 -2.3853307 -2.1542381 -380.09597 0 1331800 -380.09598 -380.09598 1.794955 2.3994546 2.2376935 0.74771679 -380.09598 0 1331900 -380.09598 -380.09598 0.30016152 0.63187077 0.5102092 -0.24159541 -380.09598 0 1332000 -380.09598 -380.09598 -0.031790686 0.022983876 -0.086258414 -0.032097518 -380.09598 0 1332027 -380.09598 -380.09598 0.046687993 0.17764223 -0.089279668 0.051701416 -380.09598 0 Loop time of 0.468405 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.095302832 -380.095983644 -380.095983644 Force two-norm initial, final = 0.48172 0.000180223 Force max component initial, final = 0.340583 0.000155238 Final line search alpha, max atom move = 1 0.000155238 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39504 | 0.39504 | 0.39504 | 0.0 | 84.34 Neigh | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.85 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 2.81 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.04161 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332027 -379.98723 -379.98723 15.813404 -451.37755 70.580757 428.23701 -379.98723 0 1332100 -379.98834 -379.98834 -0.75258952 1.5491012 2.4507569 -6.2576267 -379.98834 0 1332200 -379.98834 -379.98834 -1.7202902 -0.7989095 -2.096298 -2.2656631 -379.98834 0 1332300 -379.98834 -379.98834 -0.014809361 -0.61498017 0.126896 0.44365608 -379.98834 0 1332400 -379.98834 -379.98834 0.0055457922 -0.0022794525 0.0005318688 0.01838496 -379.98834 0 1332500 -379.98834 -379.98834 -6.3323929e-06 -6.8578824e-06 4.8536129e-06 -1.6992909e-05 -379.98834 0 1332600 -379.98834 -379.98834 6.820735e-09 1.2769791e-08 1.3514182e-09 6.3409964e-09 -379.98834 0 1332609 -379.98834 -379.98834 2.9132446e-10 4.5048243e-09 3.6057946e-09 -7.2366456e-09 -379.98834 0 Loop time of 0.730198 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.987225566 -379.988344552 -379.988344552 Force two-norm initial, final = 0.558699 1.11861e-11 Force max component initial, final = 0.394334 6.3209e-12 Final line search alpha, max atom move = 1 6.3209e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62074 | 0.62074 | 0.62074 | 0.0 | 85.01 Neigh | 0.022458 | 0.022458 | 0.022458 | 0.0 | 3.08 Comm | 0.02075 | 0.02075 | 0.02075 | 0.0 | 2.84 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.06543 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1332609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332609 -379.87604 -379.87604 45.052752 -366.29945 41.806978 459.65073 -379.87604 0 1332700 -379.87748 -379.87748 5.1392428 7.7770031 2.9082882 4.732437 -379.87748 0 1332800 -379.87749 -379.87749 0.0023964326 -1.9874666 -0.62331137 2.6179672 -379.87749 0 1332900 -379.87749 -379.87749 -0.1743762 -0.79751138 0.26142154 0.01296125 -379.87749 0 1333000 -379.87749 -379.87749 -0.052857439 -0.061080175 -0.074923715 -0.022568427 -379.87749 0 1333054 -379.87749 -379.87749 -0.00054177932 -0.00011378979 -0.00035133005 -0.0011602181 -379.87749 0 Loop time of 0.589236 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.876041571 -379.877486184 -379.877486184 Force two-norm initial, final = 0.531101 3.19697e-06 Force max component initial, final = 0.401575 1.01347e-06 Final line search alpha, max atom move = 1 1.01347e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48087 | 0.48087 | 0.48087 | 0.0 | 81.61 Neigh | 0.039082 | 0.039082 | 0.039082 | 0.0 | 6.63 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 2.97 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.0512 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1333054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333054 -379.77263 -379.77263 84.877824 -225.28925 19.529778 460.39295 -379.77263 0 1333100 -379.7741 -379.7741 34.85837 20.295767 37.34518 46.934163 -379.7741 0 1333200 -379.77416 -379.77416 5.5508887 5.6065041 -0.641949 11.688111 -379.77416 0 1333300 -379.77416 -379.77416 -0.15543077 -1.8010442 -0.11846826 1.4532202 -379.77416 0 1333400 -379.77416 -379.77416 -0.9869805 -1.2431799 -2.1141709 0.39640936 -379.77416 0 1333500 -379.77416 -379.77416 0.0011248227 -0.011493484 0.020099307 -0.0052313548 -379.77416 0 1333600 -379.77416 -379.77416 0.0011451761 0.0017156591 0.00068898004 0.0010308891 -379.77416 0 1333700 -379.77416 -379.77416 5.350848e-07 2.888947e-07 3.1706562e-07 9.9929407e-07 -379.77416 0 1333800 -379.77416 -379.77416 -1.2237243e-08 -7.1722262e-09 -1.0832485e-08 -1.8707018e-08 -379.77416 0 1333854 -379.77416 -379.77416 1.4130968e-09 1.8062833e-09 2.8727717e-09 -4.3976459e-10 -379.77416 0 Loop time of 1.03831 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772630316 -379.774160395 -379.774160395 Force two-norm initial, final = 0.46736 4.22091e-12 Force max component initial, final = 0.402253 2.51023e-12 Final line search alpha, max atom move = 1 2.51023e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8404 | 0.8404 | 0.8404 | 0.0 | 80.94 Neigh | 0.076843 | 0.076843 | 0.076843 | 0.0 | 7.40 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 3.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.09 Other | | 0.08851 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1333854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333854 -379.68581 -379.68581 93.301017 -162.54486 20.344667 422.10325 -379.68581 0 1333900 -379.68703 -379.68703 -1.7443679 9.2456399 -6.0545367 -8.424207 -379.68703 0 1334000 -379.68707 -379.68707 0.85757001 0.16326742 2.3378381 0.071604516 -379.68707 0 1334100 -379.68707 -379.68707 0.26554156 -0.33371283 2.5205469 -1.3902094 -379.68707 0 1334200 -379.68708 -379.68708 0.037804185 0.44350303 -0.8816301 0.55153963 -379.68708 0 1334300 -379.68708 -379.68708 0.0079366505 0.011940927 -0.043482348 0.055351373 -379.68708 0 1334400 -379.68708 -379.68708 1.4264604e-05 1.2639347e-05 4.2528291e-05 -1.2373826e-05 -379.68708 0 1334500 -379.68708 -379.68708 1.1568133e-05 3.9599358e-06 1.226316e-05 1.8481303e-05 -379.68708 0 1334600 -379.68708 -379.68708 -1.7805317e-07 1.2513591e-07 -2.4950917e-07 -4.0978623e-07 -379.68708 0 1334626 -379.68708 -379.68708 -2.8003651e-09 -2.033745e-09 4.3956051e-09 -1.0762955e-08 -379.68708 0 Loop time of 0.97245 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.685814232 -379.687075137 -379.687075137 Force two-norm initial, final = 0.412367 2.31517e-11 Force max component initial, final = 0.368846 9.40431e-12 Final line search alpha, max atom move = 1 9.40431e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82414 | 0.82414 | 0.82414 | 0.0 | 84.75 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 3.24 Comm | 0.027884 | 0.027884 | 0.027884 | 0.0 | 2.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.08784 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334626 -379.61884 -379.61884 22.946061 -283.71516 27.055888 325.49746 -379.61884 0 1334700 -379.6195 -379.6195 -6.8041027 -14.371641 -8.2306928 2.1900257 -379.6195 0 1334800 -379.61952 -379.61952 -0.20208511 0.56202069 0.58383239 -1.7521084 -379.61952 0 1334900 -379.61952 -379.61952 0.43015119 0.94380354 0.13315458 0.21349546 -379.61952 0 1335000 -379.61952 -379.61952 0.0021437678 -0.0059255284 0.013662352 -0.00130552 -379.61952 0 1335100 -379.61952 -379.61952 -0.00018322679 -0.0020226011 -0.0011619766 0.0026348973 -379.61952 0 1335200 -379.61952 -379.61952 9.2689579e-05 0.00013196109 0.00020190734 -5.5799701e-05 -379.61952 0 1335300 -379.61952 -379.61952 -1.7155025e-05 -2.4704471e-05 -6.629257e-06 -2.0131345e-05 -379.61952 0 1335400 -379.61952 -379.61952 8.3056041e-09 4.9846544e-09 8.464666e-09 1.1467492e-08 -379.61952 0 1335500 -379.61952 -379.61952 1.1493402e-08 5.4927715e-09 5.2438664e-09 2.3743568e-08 -379.61952 0 1335530 -379.61952 -379.61952 -1.4791797e-09 -1.5102154e-09 -7.2871757e-10 -2.1986061e-09 -379.61952 0 Loop time of 1.10638 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.618844414 -379.619520287 -379.619520287 Force two-norm initial, final = 0.386303 2.90709e-12 Force max component initial, final = 0.284469 1.92126e-12 Final line search alpha, max atom move = 1 1.92126e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95077 | 0.95077 | 0.95077 | 0.0 | 85.94 Neigh | 0.023176 | 0.023176 | 0.023176 | 0.0 | 2.09 Comm | 0.030717 | 0.030717 | 0.030717 | 0.0 | 2.78 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.10 Other | | 0.1004 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335530 -379.57182 -379.57182 -5.7615646 -298.13089 31.326108 249.52009 -379.57182 0 1335600 -379.57213 -379.57213 18.131955 39.906745 15.307623 -0.81850376 -379.57213 0 1335700 -379.57214 -379.57214 1.3657296 -0.68324155 2.2637373 2.5166932 -379.57214 0 1335800 -379.57214 -379.57214 -0.52668299 -0.55953812 -0.35435642 -0.66615444 -379.57214 0 1335900 -379.57214 -379.57214 0.00058391787 -0.0042304423 -0.0014487822 0.0074309781 -379.57214 0 1335988 -379.57214 -379.57214 0.00054150098 0.0010816583 0.00095452694 -0.00041168228 -379.57214 0 Loop time of 0.603608 on 1 procs for 458 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.571820018 -379.572137114 -379.572137114 Force two-norm initial, final = 0.344095 1.33829e-06 Force max component initial, final = 0.260573 9.45597e-07 Final line search alpha, max atom move = 1 9.45597e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50069 | 0.50069 | 0.50069 | 0.0 | 82.95 Neigh | 0.030985 | 0.030985 | 0.030985 | 0.0 | 5.13 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 2.91 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.05372 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335988 -379.54735 -379.54735 33.814462 -134.5129 27.936678 208.01961 -379.54735 0 1336000 -379.54746 -379.54746 1.6318292 -7.0253561 6.2216528 5.699191 -379.54746 0 1336100 -379.5475 -379.5475 0.27135875 -0.32390386 4.6589326 -3.5209524 -379.5475 0 1336200 -379.5475 -379.5475 -0.072266403 -0.11992108 0.088149991 -0.18502812 -379.5475 0 1336300 -379.5475 -379.5475 -0.0048629924 0.035692784 0.034773911 -0.085055672 -379.5475 0 1336400 -379.5475 -379.5475 -3.9688461e-06 -0.00076809079 0.00099005912 -0.00023387487 -379.5475 0 1336500 -379.5475 -379.5475 -5.7868874e-06 -5.9567205e-06 -5.2601464e-06 -6.1437953e-06 -379.5475 0 1336547 -379.5475 -379.5475 -3.4022051e-09 -1.7291516e-08 1.2067113e-08 -4.9822125e-09 -379.5475 0 Loop time of 0.709156 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547346664 -379.547497968 -379.547497968 Force two-norm initial, final = 0.219575 1.96636e-11 Force max component initial, final = 0.181822 1.5116e-11 Final line search alpha, max atom move = 1 1.5116e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58843 | 0.58843 | 0.58843 | 0.0 | 82.98 Neigh | 0.036632 | 0.036632 | 0.036632 | 0.0 | 5.17 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 2.95 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.06232 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1336547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336547 -379.5478 -379.5478 82.420584 72.307452 18.056464 156.89784 -379.5478 0 1336600 -379.54785 -379.54785 -1.9382206 -2.0026245 -2.663879 -1.1481583 -379.54785 0 1336700 -379.54786 -379.54786 -1.4715347 -0.56805522 -2.1172015 -1.7293473 -379.54786 0 1336800 -379.54786 -379.54786 -0.037328123 0.037017166 -0.19536377 0.046362236 -379.54786 0 1336900 -379.54786 -379.54786 -3.7684863e-06 0.0012568521 -0.0010034312 -0.00026472632 -379.54786 0 1337000 -379.54786 -379.54786 -2.1103527e-06 -2.1371632e-06 -2.0911431e-06 -2.1027516e-06 -379.54786 0 1337100 -379.54786 -379.54786 -1.2072683e-08 5.8108046e-08 -4.6303144e-09 -8.969578e-08 -379.54786 0 1337158 -379.54786 -379.54786 7.5740166e-09 7.057476e-09 -2.3975286e-09 1.8062102e-08 -379.54786 0 Loop time of 0.735423 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547800745 -379.54785743 -379.54785743 Force two-norm initial, final = 0.1526 1.72325e-11 Force max component initial, final = 0.137147 1.57884e-11 Final line search alpha, max atom move = 1 1.57884e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63993 | 0.63993 | 0.63993 | 0.0 | 87.02 Neigh | 0.0062537 | 0.0062537 | 0.0062537 | 0.0 | 0.85 Comm | 0.020328 | 0.020328 | 0.020328 | 0.0 | 2.76 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.10 Other | | 0.06805 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337158 -379.57327 -379.57327 103.26809 235.32719 11.965973 62.51109 -379.57327 0 1337200 -379.57332 -379.57332 0.28413609 -0.21043896 5.4287633 -4.365916 -379.57332 0 1337300 -379.57333 -379.57333 -0.56441428 -0.32530543 -0.16695168 -1.2009857 -379.57333 0 1337400 -379.57333 -379.57333 -0.12360206 -0.14180314 -0.15568254 -0.073320494 -379.57333 0 1337500 -379.57333 -379.57333 0.046013914 0.027598887 0.0056614931 0.10478136 -379.57333 0 1337600 -379.57333 -379.57333 0.0032408477 0.0013304509 0.0022550844 0.0061370077 -379.57333 0 1337661 -379.57333 -379.57333 -6.858186e-06 1.5490679e-05 -4.0432295e-05 4.3670585e-06 -379.57333 0 Loop time of 0.618892 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.573271181 -379.573325833 -379.573325833 Force two-norm initial, final = 0.214699 3.98556e-08 Force max component initial, final = 0.205719 3.5349e-08 Final line search alpha, max atom move = 1 3.5349e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53896 | 0.53896 | 0.53896 | 0.0 | 87.08 Neigh | 0.0040269 | 0.0040269 | 0.0040269 | 0.0 | 0.65 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 2.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.05802 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1337661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337661 -379.62252 -379.62252 49.470506 245.44071 9.9941484 -107.02334 -379.62252 0 1337700 -379.62286 -379.62286 3.3639762 -1.4700881 3.5666034 7.9954132 -379.62286 0 1337800 -379.62287 -379.62287 4.1798369 3.7799748 3.053543 5.7059929 -379.62287 0 1337900 -379.62288 -379.62288 3.0802517 4.1339823 6.8874169 -1.7806442 -379.62288 0 1338000 -379.62288 -379.62288 1.0478281 1.4509102 1.1396785 0.55289567 -379.62288 0 1338100 -379.62288 -379.62288 -0.022961531 -0.018110162 -0.028473082 -0.022301349 -379.62288 0 1338200 -379.62288 -379.62288 -0.0016189107 -0.001807107 -0.0016306118 -0.0014190133 -379.62288 0 1338300 -379.62288 -379.62288 -7.2609783e-05 2.9520999e-05 2.0171206e-05 -0.00026752155 -379.62288 0 1338400 -379.62288 -379.62288 3.4788149e-06 3.6205027e-06 3.3706657e-06 3.4452764e-06 -379.62288 0 1338492 -379.62288 -379.62288 -2.0887809e-09 6.4980823e-09 -2.4561144e-09 -1.0308311e-08 -379.62288 0 Loop time of 1.04937 on 1 procs for 831 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 = -379.622518215 -379.622876725 -379.622876725 Force two-norm initial, final = 0.24165 2.49345e-11 Force max component initial, final = 0.214572 9.01257e-12 Final line search alpha, max atom move = 1 9.01257e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8623 | 0.8623 | 0.8623 | 0.0 | 82.17 Neigh | 0.062998 | 0.062998 | 0.062998 | 0.0 | 6.00 Comm | 0.031093 | 0.031093 | 0.031093 | 0.0 | 2.96 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.09 Other | | 0.09183 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338492 -379.69598 -379.69598 -79.269419 94.471294 3.2575264 -335.53708 -379.69598 0 1338500 -379.69682 -379.69682 -132.89099 -211.38455 -129.39039 -57.898037 -379.69682 0 1338600 -379.69729 -379.69729 1.1111461 3.39382 -3.5434223 3.4830407 -379.69729 0 1338700 -379.6973 -379.6973 3.0481903 1.7667292 4.6230153 2.7548262 -379.6973 0 1338800 -379.6973 -379.6973 0.01480426 0.047451485 -0.036501629 0.033462925 -379.6973 0 1338900 -379.6973 -379.6973 -4.2239958e-05 0.00031484444 -0.0004196087 -2.1955617e-05 -379.6973 0 1339000 -379.6973 -379.6973 -1.042008e-06 -1.0537876e-06 -1.0117544e-06 -1.0604819e-06 -379.6973 0 1339100 -379.6973 -379.6973 -1.262145e-08 -1.8184111e-08 2.7009198e-09 -2.2381159e-08 -379.6973 0 1339164 -379.6973 -379.6973 8.2464361e-10 1.2989597e-09 3.3081843e-09 -2.1332131e-09 -379.6973 0 Loop time of 0.853915 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.695977033 -379.697295431 -379.697295431 Force two-norm initial, final = 0.322609 5.20598e-12 Force max component initial, final = 0.293323 2.8913e-12 Final line search alpha, max atom move = 1 2.8913e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70725 | 0.70725 | 0.70725 | 0.0 | 82.82 Neigh | 0.044389 | 0.044389 | 0.044389 | 0.0 | 5.20 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.96 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.09 Other | | 0.076 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1339164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339164 -379.7937 -379.7937 -127.69691 113.2715 -12.417656 -483.94457 -379.7937 0 1339200 -379.79567 -379.79567 -9.7246488 -15.620202 -13.278202 -0.27554224 -379.79567 0 1339300 -379.7958 -379.7958 0.52791066 3.1607639 0.83865861 -2.4156906 -379.7958 0 1339400 -379.79581 -379.79581 3.4640054 5.2915887 5.8172991 -0.71687161 -379.79581 0 1339500 -379.79581 -379.79581 -0.57569934 -0.9468026 -0.097793051 -0.68250238 -379.79581 0 1339600 -379.79581 -379.79581 0.028791651 0.025374644 0.024409842 0.036590465 -379.79581 0 1339700 -379.79581 -379.79581 0.00027036906 -3.7855535e-05 0.00020884384 0.00064011887 -379.79581 0 1339800 -379.79581 -379.79581 4.010733e-05 0.00010309341 4.443637e-05 -2.7207792e-05 -379.79581 0 1339900 -379.79581 -379.79581 5.9457452e-09 2.2949472e-07 -2.3837071e-07 2.6713221e-08 -379.79581 0 1340000 -379.79581 -379.79581 6.2256945e-10 -1.9898492e-09 2.3023767e-09 1.5551809e-09 -379.79581 0 1340023 -379.79581 -379.79581 -5.5996516e-10 -1.8671917e-09 -1.4974907e-09 1.6847869e-09 -379.79581 0 Loop time of 1.06818 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.79370231 -379.795808205 -379.795808205 Force two-norm initial, final = 0.454968 4.9506e-12 Force max component initial, final = 0.422968 1.63137e-12 Final line search alpha, max atom move = 1 1.63137e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90202 | 0.90202 | 0.90202 | 0.0 | 84.44 Neigh | 0.036752 | 0.036752 | 0.036752 | 0.0 | 3.44 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 2.89 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.10 Other | | 0.09734 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340023 -379.90854 -379.90854 -83.772731 295.39035 -39.173066 -507.53548 -379.90854 0 1340100 -379.91055 -379.91055 -0.019943374 -6.4560421 9.9872196 -3.5910077 -379.91055 0 1340200 -379.91056 -379.91056 -0.59095382 0.029779833 0.15672791 -1.9593692 -379.91056 0 1340300 -379.91056 -379.91056 0.020661087 0.0020593389 0.028941662 0.030982259 -379.91056 0 1340400 -379.91056 -379.91056 -0.00080262426 0.0015118591 -0.0029480894 -0.00097164244 -379.91056 0 1340500 -379.91056 -379.91056 -4.9342141e-05 -5.0369373e-05 -4.5671616e-05 -5.1985434e-05 -379.91056 0 1340600 -379.91056 -379.91056 -2.6325552e-08 -7.7874819e-08 1.2289282e-07 -1.2399466e-07 -379.91056 0 1340699 -379.91056 -379.91056 -1.4014782e-09 -1.1851739e-09 -6.1144521e-11 -2.9581163e-09 -379.91056 0 Loop time of 0.833237 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.908538399 -379.910564126 -379.910564126 Force two-norm initial, final = 0.532362 3.79253e-12 Force max component initial, final = 0.44347 2.58513e-12 Final line search alpha, max atom move = 1 2.58513e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69842 | 0.69842 | 0.69842 | 0.0 | 83.82 Neigh | 0.03365 | 0.03365 | 0.03365 | 0.0 | 4.04 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 2.96 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.10 Other | | 0.07559 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340699 -380.02775 -380.02775 -7.4657348 467.99435 -57.389606 -433.00195 -380.02775 0 1340700 -380.02787 -380.02787 12.608475 18.602804 -56.826154 76.048773 -380.02787 0 1340800 -380.02914 -380.02914 -0.75751768 -0.90958867 -16.329011 14.966046 -380.02914 0 1340900 -380.02915 -380.02915 -0.081202751 -0.67920463 -0.60022341 1.0358198 -380.02915 0 1341000 -380.02915 -380.02915 0.00020717281 -0.017195702 -0.015566913 0.033384134 -380.02915 0 1341100 -380.02915 -380.02915 0.00035280999 -0.00028150736 0.00051037744 0.00082955988 -380.02915 0 1341200 -380.02915 -380.02915 2.3624145e-07 6.4997162e-07 -3.484689e-07 4.0722164e-07 -380.02915 0 1341300 -380.02915 -380.02915 -6.3566689e-09 -5.4179717e-09 -9.2531185e-09 -4.3989166e-09 -380.02915 0 1341356 -380.02915 -380.02915 1.7481284e-09 4.0436008e-09 4.6739962e-09 -3.4732117e-09 -380.02915 0 Loop time of 0.812134 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.027749508 -380.029146389 -380.029146389 Force two-norm initial, final = 0.571676 6.41706e-12 Force max component initial, final = 0.408845 4.08349e-12 Final line search alpha, max atom move = 1 4.08349e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67882 | 0.67882 | 0.67882 | 0.0 | 83.58 Neigh | 0.036087 | 0.036087 | 0.036087 | 0.0 | 4.44 Comm | 0.023651 | 0.023651 | 0.023651 | 0.0 | 2.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.07264 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 61 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 : 1341356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341356 -380.13925 -380.13925 31.158575 479.17457 -75.40008 -310.29876 -380.13925 0 1341400 -380.13994 -380.13994 -4.880857 -4.7825387 10.811363 -20.671395 -380.13994 0 1341500 -380.13996 -380.13996 -0.13714629 -0.11174541 -0.21695098 -0.082742493 -380.13996 0 1341600 -380.13996 -380.13996 -0.071710524 -0.034944043 -0.2702811 0.090093574 -380.13996 0 1341700 -380.13996 -380.13996 0.41288748 0.4314128 0.66369633 0.14355331 -380.13996 0 1341800 -380.13996 -380.13996 -0.00017161259 -0.0011200443 -0.00099108099 0.0015962875 -380.13996 0 1341900 -380.13996 -380.13996 5.8271479e-06 4.3188146e-05 5.555212e-06 -3.1261914e-05 -380.13996 0 1342000 -380.13996 -380.13996 -1.9562013e-06 -4.6372839e-06 2.2188217e-07 -1.453202e-06 -380.13996 0 1342100 -380.13996 -380.13996 5.3773946e-08 1.8020466e-07 1.4094394e-07 -1.5982676e-07 -380.13996 0 1342148 -380.13996 -380.13996 -5.4042331e-09 5.4735442e-08 -4.0632058e-08 -3.0316084e-08 -380.13996 0 Loop time of 0.976653 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.139246335 -380.139963983 -380.139963983 Force two-norm initial, final = 0.510393 6.5428e-11 Force max component initial, final = 0.41858 4.77965e-11 Final line search alpha, max atom move = 1 4.77965e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82501 | 0.82501 | 0.82501 | 0.0 | 84.47 Neigh | 0.032677 | 0.032677 | 0.032677 | 0.0 | 3.35 Comm | 0.028082 | 0.028082 | 0.028082 | 0.0 | 2.88 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.08975 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1342148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342148 -380.23541 -380.23541 42.511795 394.04258 -78.389091 -188.1181 -380.23541 0 1342200 -380.23567 -380.23567 -25.76224 -33.607823 -14.863806 -28.815092 -380.23567 0 1342300 -380.23568 -380.23568 -1.7331537 -0.36571144 -1.5505343 -3.2832153 -380.23568 0 1342400 -380.23568 -380.23568 0.64263894 0.37054236 2.1136269 -0.55625242 -380.23568 0 1342500 -380.23568 -380.23568 0.035083154 0.01245053 -0.17357166 0.26637059 -380.23568 0 1342600 -380.23568 -380.23568 -0.0041344349 -0.0036871272 -0.0044669441 -0.0042492333 -380.23568 0 1342700 -380.23568 -380.23568 -2.2427911e-06 9.9187305e-07 -3.892429e-06 -3.8278174e-06 -380.23568 0 1342800 -380.23568 -380.23568 -1.1065464e-06 -1.3158867e-06 -1.0483401e-06 -9.5541235e-07 -380.23568 0 1342900 -380.23568 -380.23568 -1.3823369e-08 5.4093521e-09 -2.2550521e-08 -2.4328937e-08 -380.23568 0 1343000 -380.23568 -380.23568 -5.9094377e-10 3.2333944e-09 -3.0192436e-09 -1.9869821e-09 -380.23568 0 1343068 -380.23568 -380.23568 -1.0228046e-09 -4.368493e-09 -8.4854792e-10 2.1486272e-09 -380.23568 0 Loop time of 1.09533 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.23541285 -380.235682763 -380.235682763 Force two-norm initial, final = 0.390796 7.03189e-12 Force max component initial, final = 0.344208 3.81498e-12 Final line search alpha, max atom move = 1 3.81498e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9177 | 0.9177 | 0.9177 | 0.0 | 83.78 Neigh | 0.04535 | 0.04535 | 0.04535 | 0.0 | 4.14 Comm | 0.032255 | 0.032255 | 0.032255 | 0.0 | 2.94 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.10 Other | | 0.09872 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 80 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 : 1343068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343068 -380.31287 -380.31287 43.793037 321.72583 -43.917866 -146.42885 -380.31287 0 1343100 -380.31299 -380.31299 6.4759163 10.19794 10.417386 -1.1875764 -380.31299 0 1343200 -380.31299 -380.31299 -2.7918288 -4.6414247 0.15078283 -3.8848444 -380.31299 0 1343300 -380.313 -380.313 0.4875575 1.8297856 0.11122441 -0.47833753 -380.313 0 1343400 -380.313 -380.313 -0.048298405 -0.58047083 0.33508019 0.10049542 -380.313 0 1343500 -380.313 -380.313 -0.0014981956 0.0001142861 0.010234842 -0.014843715 -380.313 0 1343600 -380.313 -380.313 -8.4312774e-06 -8.0536976e-05 -5.1788811e-05 0.00010703196 -380.313 0 1343700 -380.313 -380.313 1.1736176e-06 1.5110184e-06 5.1593263e-07 1.4939016e-06 -380.313 0 1343800 -380.313 -380.313 -7.5539628e-09 -7.4230842e-09 -1.793786e-08 2.6990558e-09 -380.313 0 1343858 -380.313 -380.313 3.1997457e-09 3.5245392e-09 3.258039e-09 2.8166588e-09 -380.313 0 Loop time of 0.895003 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.312868558 -380.312995432 -380.312995432 Force two-norm initial, final = 0.31242 6.18445e-12 Force max component initial, final = 0.28104 3.07818e-12 Final line search alpha, max atom move = 1 3.07818e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77517 | 0.77517 | 0.77517 | 0.0 | 86.61 Neigh | 0.0095785 | 0.0095785 | 0.0095785 | 0.0 | 1.07 Comm | 0.025453 | 0.025453 | 0.025453 | 0.0 | 2.84 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.08372 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343858 -380.37145 -380.37145 20.663363 225.23508 6.6275359 -169.87253 -380.37145 0 1343900 -380.37156 -380.37156 13.011751 16.982567 27.800941 -5.7482543 -380.37156 0 1344000 -380.37157 -380.37157 -0.16439535 0.064308532 -1.9172498 1.3597552 -380.37157 0 1344100 -380.37157 -380.37157 1.1620514 1.2243188 1.833598 0.42823736 -380.37157 0 1344200 -380.37157 -380.37157 -0.12889588 -0.12889345 -0.049469772 -0.20832442 -380.37157 0 1344300 -380.37157 -380.37157 2.9328051e-05 0.00097432117 0.0010833258 -0.0019696628 -380.37157 0 1344400 -380.37157 -380.37157 4.0409507e-08 -1.2719618e-07 5.7439368e-07 -3.2596897e-07 -380.37157 0 1344500 -380.37157 -380.37157 3.9257851e-09 -8.0931021e-09 2.7894431e-08 -8.023974e-09 -380.37157 0 1344526 -380.37157 -380.37157 -1.0332804e-08 -9.9845382e-09 -2.4327642e-09 -1.8581109e-08 -380.37157 0 Loop time of 0.786109 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371453949 -380.371569545 -380.371569545 Force two-norm initial, final = 0.247647 1.89936e-11 Force max component initial, final = 0.196755 1.62335e-11 Final line search alpha, max atom move = 1 1.62335e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67826 | 0.67826 | 0.67826 | 0.0 | 86.28 Neigh | 0.010159 | 0.010159 | 0.010159 | 0.0 | 1.29 Comm | 0.022126 | 0.022126 | 0.022126 | 0.0 | 2.81 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.11 Other | | 0.07457 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344526 -380.41176 -380.41176 -4.9325796 102.6975 62.471416 -179.96665 -380.41176 0 1344600 -380.41187 -380.41187 0.014443651 3.711909 -10.13743 6.4688524 -380.41187 0 1344700 -380.41187 -380.41187 1.0896552 0.32138728 0.69009635 2.2574819 -380.41187 0 1344800 -380.41187 -380.41187 0.89611825 -0.599961 0.49977906 2.7885367 -380.41187 0 1344900 -380.41187 -380.41187 -0.59298846 -0.62347747 -0.51003735 -0.64545057 -380.41187 0 1345000 -380.41187 -380.41187 0.0026033002 0.0020798152 0.0016600791 0.0040700064 -380.41187 0 1345100 -380.41187 -380.41187 1.30187e-08 1.0622487e-07 1.4799607e-07 -2.1516484e-07 -380.41187 0 1345197 -380.41187 -380.41187 8.3013325e-09 3.7095933e-08 2.4533766e-08 -3.6725702e-08 -380.41187 0 Loop time of 0.80977 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411758887 -380.411874548 -380.411874548 Force two-norm initial, final = 0.190603 5.14967e-11 Force max component initial, final = 0.157209 3.24016e-11 Final line search alpha, max atom move = 1 3.24016e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6897 | 0.6897 | 0.6897 | 0.0 | 85.17 Neigh | 0.019633 | 0.019633 | 0.019633 | 0.0 | 2.42 Comm | 0.023543 | 0.023543 | 0.023543 | 0.0 | 2.91 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.07599 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1345197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345197 -380.43361 -380.43361 -12.712724 -18.051148 120.9188 -141.00583 -380.43361 0 1345200 -380.43362 -380.43362 -0.34670138 28.674666 -21.00008 -8.7146904 -380.43362 0 1345300 -380.43369 -380.43369 -0.95409537 1.7649109 -1.1833127 -3.4438843 -380.43369 0 1345400 -380.43369 -380.43369 0.1151855 0.28205695 0.32531502 -0.26181545 -380.43369 0 1345500 -380.43369 -380.43369 0.0096041318 -0.0090808715 0.0058381526 0.032055114 -380.43369 0 1345600 -380.43369 -380.43369 -0.00019102345 -0.00011202496 -0.00022437012 -0.00023667528 -380.43369 0 1345700 -380.43369 -380.43369 -2.959489e-07 -1.9234543e-07 2.8071551e-06 -3.5026564e-06 -380.43369 0 1345776 -380.43369 -380.43369 -2.060183e-08 -2.8808187e-08 -1.4954498e-08 -1.8042805e-08 -380.43369 0 Loop time of 0.673746 on 1 procs for 579 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 = -380.433609144 -380.433689689 -380.433689689 Force two-norm initial, final = 0.164383 3.44036e-11 Force max component initial, final = 0.123172 2.51642e-11 Final line search alpha, max atom move = 1 2.51642e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57001 | 0.57001 | 0.57001 | 0.0 | 84.60 Neigh | 0.021523 | 0.021523 | 0.021523 | 0.0 | 3.19 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 2.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.0618 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345776 -380.43614 -380.43614 -6.641808 -130.51661 178.92696 -68.335777 -380.43614 0 1345800 -380.43618 -380.43618 1.8090625 2.7096218 0.34194451 2.3756213 -380.43618 0 1345900 -380.43618 -380.43618 -2.7678757 -1.1536806 -3.4141487 -3.7357977 -380.43618 0 1346000 -380.43618 -380.43618 0.057473512 0.047940777 -0.1289623 0.25344206 -380.43618 0 1346100 -380.43618 -380.43618 -0.063997248 -0.043524431 -0.036015185 -0.11245213 -380.43618 0 1346200 -380.43618 -380.43618 -0.0011321506 0.0032178726 -0.0052438772 -0.0013704472 -380.43618 0 1346300 -380.43618 -380.43618 -1.9006899e-06 -2.0641348e-06 -8.4722938e-07 -2.7907055e-06 -380.43618 0 1346362 -380.43618 -380.43618 -2.8371061e-09 -9.3485716e-09 1.8575363e-09 -1.0202829e-09 -380.43618 0 Loop time of 0.678204 on 1 procs for 586 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 = -380.43614055 -380.436183683 -380.436183683 Force two-norm initial, final = 0.202957 1.64772e-11 Force max component initial, final = 0.156293 8.1667e-12 Final line search alpha, max atom move = 1 8.1667e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58767 | 0.58767 | 0.58767 | 0.0 | 86.65 Neigh | 0.0053561 | 0.0053561 | 0.0053561 | 0.0 | 0.79 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.86 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.06499 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346362 -380.41807 -380.41807 9.2605393 -217.53337 223.34036 21.974624 -380.41807 0 1346400 -380.41811 -380.41811 -0.010269078 -1.4665046 0.67690614 0.7587912 -380.41811 0 1346500 -380.41811 -380.41811 -0.31884963 0.082546766 -1.6959754 0.65687978 -380.41811 0 1346600 -380.41811 -380.41811 -0.14947389 -0.40745203 -0.088858424 0.047888779 -380.41811 0 1346700 -380.41811 -380.41811 -0.53194051 -0.23522128 -0.44952457 -0.91107569 -380.41811 0 1346800 -380.41811 -380.41811 0.022020703 0.024879235 0.015494782 0.025688093 -380.41811 0 1346900 -380.41811 -380.41811 1.5348036e-06 -2.5745148e-05 2.8302942e-05 2.0466171e-06 -380.41811 0 1346967 -380.41811 -380.41811 8.3024374e-09 5.6421313e-08 5.7631886e-08 -8.9145888e-08 -380.41811 0 Loop time of 0.697738 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.418072541 -380.418113516 -380.418113516 Force two-norm initial, final = 0.273124 1.11295e-10 Force max component initial, final = 0.195085 7.78676e-11 Final line search alpha, max atom move = 1 7.78676e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60886 | 0.60886 | 0.60886 | 0.0 | 87.26 Neigh | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 0.30 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.79 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.10 Other | | 0.06651 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1346967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346967 -380.37809 -380.37809 27.543427 -272.58619 238.07516 117.14131 -380.37809 0 1347000 -380.37816 -380.37816 -3.4970684 -7.6381065 -7.6644648 4.811366 -380.37816 0 1347100 -380.37816 -380.37816 1.4688758 2.3240556 1.8079094 0.27466237 -380.37816 0 1347200 -380.37816 -380.37816 -0.058608255 -0.25527707 -0.61024273 0.68969504 -380.37816 0 1347300 -380.37816 -380.37816 -0.07192616 -0.14480068 -0.54569736 0.47471956 -380.37816 0 1347400 -380.37816 -380.37816 -0.0012311803 0.003949479 -0.014135263 0.0064922427 -380.37816 0 1347500 -380.37816 -380.37816 -1.2118052e-06 -3.3742536e-06 1.3734127e-06 -1.6345748e-06 -380.37816 0 1347600 -380.37816 -380.37816 -2.2434612e-08 -2.8350987e-08 -2.1227947e-08 -1.7724904e-08 -380.37816 0 1347665 -380.37816 -380.37816 5.9137329e-09 7.3363252e-09 1.0328782e-11 1.0394545e-08 -380.37816 0 Loop time of 0.825006 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.378087931 -380.378164808 -380.378164808 Force two-norm initial, final = 0.332517 1.36476e-11 Force max component initial, final = 0.238102 9.0792e-12 Final line search alpha, max atom move = 1 9.0792e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71724 | 0.71724 | 0.71724 | 0.0 | 86.94 Neigh | 0.0052354 | 0.0052354 | 0.0052354 | 0.0 | 0.63 Comm | 0.023381 | 0.023381 | 0.023381 | 0.0 | 2.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.10 Other | | 0.07813 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347665 -380.31643 -380.31643 24.98708 -338.02163 201.56179 211.42108 -380.31643 0 1347700 -380.31657 -380.31657 -4.8098757 -16.722894 -1.2282205 3.5214876 -380.31657 0 1347800 -380.31659 -380.31659 -1.1610214 -2.3507358 -2.3034146 1.1710863 -380.31659 0 1347900 -380.31659 -380.31659 0.46332328 0.42805088 0.2695904 0.69232855 -380.31659 0 1348000 -380.31659 -380.31659 0.041512445 0.086650309 0.047453445 -0.0095664199 -380.31659 0 1348100 -380.31659 -380.31659 3.2346745e-05 0.00014478532 0.00022621197 -0.00027395705 -380.31659 0 1348200 -380.31659 -380.31659 2.9842136e-07 -3.0033359e-06 2.725706e-06 1.172894e-06 -380.31659 0 1348284 -380.31659 -380.31659 7.7129915e-09 1.1795235e-08 1.3903889e-08 -2.5601495e-09 -380.31659 0 Loop time of 0.780309 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316426974 -380.316589673 -380.316589673 Force two-norm initial, final = 0.391197 1.99355e-11 Force max component initial, final = 0.295265 1.21433e-11 Final line search alpha, max atom move = 1 1.21433e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63787 | 0.63787 | 0.63787 | 0.0 | 81.75 Neigh | 0.048486 | 0.048486 | 0.048486 | 0.0 | 6.21 Comm | 0.023625 | 0.023625 | 0.023625 | 0.0 | 3.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.06942 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 80 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 : 1348284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348284 -380.38352 -380.38352 -113.11172 -92.771153 213.432 -459.99601 -380.38352 0 1348300 -380.38412 -380.38412 26.187557 44.152932 0.37916767 34.03057 -380.38412 0 1348400 -380.38427 -380.38427 -0.95480635 -0.43817173 -1.5082684 -0.91797892 -380.38427 0 1348500 -380.38427 -380.38427 0.55530433 0.15696083 0.67419556 0.83475659 -380.38427 0 1348600 -380.38427 -380.38427 0.20778154 0.301511 0.40242378 -0.080590152 -380.38427 0 1348700 -380.38427 -380.38427 0.044640223 0.084141079 -0.030954074 0.080733664 -380.38427 0 1348800 -380.38427 -380.38427 5.0426428e-06 -1.4883991e-05 -5.0677168e-06 3.5079637e-05 -380.38427 0 1348900 -380.38427 -380.38427 -4.4284245e-05 3.2237889e-05 -0.00016610294 1.0123196e-06 -380.38427 0 1349000 -380.38427 -380.38427 -4.2809261e-08 -4.7815928e-07 -4.8875073e-07 8.3848223e-07 -380.38427 0 1349100 -380.38427 -380.38427 3.3394795e-09 -6.6174173e-10 2.2178329e-09 8.4623473e-09 -380.38427 0 1349105 -380.38427 -380.38427 -3.7246972e-09 -1.6025132e-09 -1.5966935e-09 -7.974885e-09 -380.38427 0 Loop time of 0.964824 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383516306 -380.384271775 -380.384271775 Force two-norm initial, final = 0.458414 1.21886e-11 Force max component initial, final = 0.401818 6.96728e-12 Final line search alpha, max atom move = 1 6.96728e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81704 | 0.81704 | 0.81704 | 0.0 | 84.68 Neigh | 0.030153 | 0.030153 | 0.030153 | 0.0 | 3.13 Comm | 0.02823 | 0.02823 | 0.02823 | 0.0 | 2.93 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.10 Other | | 0.08825 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349105 -380.31369 -380.31369 -15.376796 -430.17123 117.96676 266.07409 -380.31369 0 1349200 -380.31392 -380.31392 6.9357964 1.4986235 16.032296 3.27647 -380.31392 0 1349300 -380.31393 -380.31393 1.0307978 1.4009172 2.9230724 -1.2315962 -380.31393 0 1349400 -380.31393 -380.31393 0.054759916 0.48232516 -0.039725536 -0.27831988 -380.31393 0 1349500 -380.31393 -380.31393 -0.2539779 -0.18188806 -0.33468214 -0.24536351 -380.31393 0 1349569 -380.31393 -380.31393 -0.069833942 -0.053893883 -0.081127666 -0.074480275 -380.31393 0 Loop time of 0.567117 on 1 procs for 464 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313688013 -380.313928625 -380.313928625 Force two-norm initial, final = 0.455096 0.000107651 Force max component initial, final = 0.375735 7.08511e-05 Final line search alpha, max atom move = 1 7.08511e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47935 | 0.47935 | 0.47935 | 0.0 | 84.52 Neigh | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.28 Comm | 0.016459 | 0.016459 | 0.016459 | 0.0 | 2.90 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.05209 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1349569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349569 -380.23043 -380.23043 5.8844327 -447.26389 59.070722 405.84647 -380.23043 0 1349600 -380.23099 -380.23099 -4.2773897 -4.0479527 -1.9059434 -6.8782729 -380.23099 0 1349700 -380.23103 -380.23103 -0.11354222 -0.43783729 0.031457744 0.065752877 -380.23103 0 1349800 -380.23103 -380.23103 0.082021719 0.12221861 0.067715992 0.056130557 -380.23103 0 1349900 -380.23103 -380.23103 -0.00015959963 0.00013198594 0.0016388266 -0.0022496114 -380.23103 0 1350000 -380.23103 -380.23103 2.7872009e-08 -1.3724592e-07 1.6342196e-07 5.7439987e-08 -380.23103 0 1350095 -380.23103 -380.23103 -9.0988055e-10 -2.1380576e-09 -2.0883926e-09 1.4968085e-09 -380.23103 0 Loop time of 0.644658 on 1 procs for 526 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 = -380.230429161 -380.231034338 -380.231034338 Force two-norm initial, final = 0.534915 5.18427e-12 Force max component initial, final = 0.390659 1.86804e-12 Final line search alpha, max atom move = 1 1.86804e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54507 | 0.54507 | 0.54507 | 0.0 | 84.55 Neigh | 0.020915 | 0.020915 | 0.020915 | 0.0 | 3.24 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.91 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.05913 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350095 -380.14256 -380.14256 63.423088 -354.22921 42.117818 502.38066 -380.14256 0 1350100 -380.14327 -380.14327 -151.30656 -42.711758 -200.545 -210.66292 -380.14327 0 1350200 -380.1436 -380.1436 -0.38230409 -0.57460647 0.075013219 -0.64731903 -380.1436 0 1350300 -380.1436 -380.1436 -0.13164089 0.53471962 -1.0674753 0.137833 -380.1436 0 1350400 -380.1436 -380.1436 -0.30608131 0.20501704 -0.64639502 -0.47686596 -380.1436 0 1350500 -380.1436 -380.1436 -0.41128088 0.33408783 -0.67922359 -0.88870689 -380.1436 0 1350600 -380.1436 -380.1436 -0.0046305703 -0.026208478 0.0095549768 0.0027617903 -380.1436 0 1350700 -380.1436 -380.1436 -0.00041120907 -0.00068012458 -0.00023351227 -0.00031999037 -380.1436 0 1350800 -380.1436 -380.1436 -9.5122462e-09 -1.2598593e-08 -8.0437195e-09 -7.8944262e-09 -380.1436 0 1350900 -380.1436 -380.1436 -1.1108798e-08 -4.3959441e-08 2.1267709e-08 -1.0634663e-08 -380.1436 0 1350928 -380.1436 -380.1436 -1.9508414e-09 -8.7332483e-09 -9.4365725e-10 3.8243812e-09 -380.1436 0 Loop time of 0.995063 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.142558945 -380.143596092 -380.143596092 Force two-norm initial, final = 0.547958 1.02929e-11 Force max component initial, final = 0.438803 7.63019e-12 Final line search alpha, max atom move = 1 7.63019e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85292 | 0.85292 | 0.85292 | 0.0 | 85.72 Neigh | 0.021383 | 0.021383 | 0.021383 | 0.0 | 2.15 Comm | 0.02788 | 0.02788 | 0.02788 | 0.0 | 2.80 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.10 Other | | 0.09164 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350928 -380.06002 -380.06002 116.72353 -206.84004 52.651119 504.35953 -380.06002 0 1351000 -380.06118 -380.06118 -32.892838 -37.774949 -34.954757 -25.948809 -380.06118 0 1351100 -380.06119 -380.06119 -2.9031893 -4.1220255 -2.860267 -1.7272753 -380.06119 0 1351200 -380.06119 -380.06119 0.20143379 1.0281352 0.39050345 -0.81433729 -380.06119 0 1351300 -380.06119 -380.06119 0.016127274 0.092748624 -0.046933966 0.0025671633 -380.06119 0 1351400 -380.06119 -380.06119 -0.00045647093 -6.2943778e-07 -8.3107129e-05 -0.0012856762 -380.06119 0 1351500 -380.06119 -380.06119 -2.6511091e-05 -2.108865e-05 -1.9722134e-05 -3.8722488e-05 -380.06119 0 1351600 -380.06119 -380.06119 -3.676587e-08 -1.0034595e-09 -3.7229772e-08 -7.206438e-08 -380.06119 0 1351700 -380.06119 -380.06119 -3.3794431e-09 -1.8507105e-09 -8.1596772e-09 -1.2794163e-10 -380.06119 0 1351710 -380.06119 -380.06119 -3.8924476e-09 -2.2366259e-09 -8.3199143e-09 -1.1208026e-09 -380.06119 0 Loop time of 0.995354 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.060022968 -380.061193427 -380.061193427 Force two-norm initial, final = 0.491842 1.00755e-11 Force max component initial, final = 0.440556 7.26817e-12 Final line search alpha, max atom move = 1 7.26817e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82346 | 0.82346 | 0.82346 | 0.0 | 82.73 Neigh | 0.052429 | 0.052429 | 0.052429 | 0.0 | 5.27 Comm | 0.02937 | 0.02937 | 0.02937 | 0.0 | 2.95 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.09 Other | | 0.08895 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1351710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351710 -379.99018 -379.99018 76.342894 -217.88529 55.774413 391.13956 -379.99018 0 1351800 -379.99097 -379.99097 3.2958524 2.599165 5.0171693 2.2712229 -379.99097 0 1351900 -379.99098 -379.99098 -0.070012518 0.030043388 -0.30125106 0.06117012 -379.99098 0 1352000 -379.99098 -379.99098 0.29380083 0.23114662 0.30523949 0.34501638 -379.99098 0 1352100 -379.99098 -379.99098 0.0080001419 0.0029011428 0.012609348 0.0084899351 -379.99098 0 1352200 -379.99098 -379.99098 7.9416168e-07 2.6523214e-06 -1.5808567e-06 1.3110203e-06 -379.99098 0 1352300 -379.99098 -379.99098 1.2842505e-07 2.2742179e-07 1.0104839e-11 1.5784324e-07 -379.99098 0 1352400 -379.99098 -379.99098 -1.4165418e-09 2.1767901e-09 -2.5502894e-09 -3.8761261e-09 -379.99098 0 1352435 -379.99098 -379.99098 8.1004677e-10 1.3428028e-09 -1.0840314e-10 1.1957406e-09 -379.99098 0 Loop time of 0.897616 on 1 procs for 725 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 = -379.990184299 -379.99097567 -379.99097567 Force two-norm initial, final = 0.405534 2.40457e-12 Force max component initial, final = 0.341692 1.17327e-12 Final line search alpha, max atom move = 1 1.17327e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75721 | 0.75721 | 0.75721 | 0.0 | 84.36 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 3.66 Comm | 0.02559 | 0.02559 | 0.02559 | 0.0 | 2.85 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.08096 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1352435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352435 -379.93531 -379.93531 -16.057329 -325.73255 42.888944 234.67162 -379.93531 0 1352500 -379.93563 -379.93563 3.3395088 5.5259148 9.5138882 -5.0212765 -379.93563 0 1352600 -379.93564 -379.93564 0.97848689 -0.095732332 3.6061563 -0.57496327 -379.93564 0 1352700 -379.93564 -379.93564 0.56925269 1.4887689 -0.4879327 0.70692185 -379.93564 0 1352800 -379.93564 -379.93564 -0.28554373 -0.52875846 -0.30643968 -0.021433046 -379.93564 0 1352900 -379.93564 -379.93564 -0.03400127 -0.01418617 -0.036707231 -0.051110408 -379.93564 0 1353000 -379.93564 -379.93564 0.00029963353 0.0010752284 0.00058871729 -0.00076504507 -379.93564 0 1353100 -379.93564 -379.93564 0.00024282541 4.2110421e-05 -0.00024018558 0.00092655139 -379.93564 0 1353200 -379.93564 -379.93564 1.1210753e-08 -5.1745653e-08 2.4874655e-08 6.0503258e-08 -379.93564 0 1353287 -379.93564 -379.93564 -3.9743215e-09 5.5453896e-09 -3.5940693e-09 -1.3874285e-08 -379.93564 0 Loop time of 1.03284 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.935313901 -379.935638105 -379.935638105 Force two-norm initial, final = 0.357599 1.63508e-11 Force max component initial, final = 0.284574 1.21196e-11 Final line search alpha, max atom move = 1 1.21196e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87553 | 0.87553 | 0.87553 | 0.0 | 84.77 Neigh | 0.033721 | 0.033721 | 0.033721 | 0.0 | 3.26 Comm | 0.029427 | 0.029427 | 0.029427 | 0.0 | 2.85 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.10 Other | | 0.09295 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353287 -379.89811 -379.89811 -35.597503 -254.01616 20.603948 126.6197 -379.89811 0 1353300 -379.8982 -379.8982 5.2691196 1.0113357 7.4492565 7.3467665 -379.8982 0 1353400 -379.89821 -379.89821 0.4086519 0.18302355 0.5296928 0.51323936 -379.89821 0 1353500 -379.89821 -379.89821 -0.001826992 -0.003928081 -0.0043906396 0.0028377448 -379.89821 0 1353517 -379.89821 -379.89821 0.0058945461 0.066107859 -0.073403624 0.024979404 -379.89821 0 Loop time of 0.281083 on 1 procs for 230 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.898110627 -379.898209628 -379.898209628 Force two-norm initial, final = 0.250419 8.94993e-05 Force max component initial, final = 0.22192 6.4125e-05 Final line search alpha, max atom move = 1 6.4125e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23537 | 0.23537 | 0.23537 | 0.0 | 83.74 Neigh | 0.012542 | 0.012542 | 0.012542 | 0.0 | 4.46 Comm | 0.0083065 | 0.0083065 | 0.0083065 | 0.0 | 2.96 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.10 Other | | 0.02452 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353517 -379.8824 -379.8824 -14.45381 -78.937936 -7.6800792 43.256586 -379.8824 0 1353600 -379.88241 -379.88241 1.2144691 0.80555253 1.6120967 1.225758 -379.88241 0 1353700 -379.88241 -379.88241 -0.047806492 -0.17154735 0.090112171 -0.0619843 -379.88241 0 1353800 -379.88241 -379.88241 4.3915032e-05 0.0011902449 -0.0011181756 5.9675816e-05 -379.88241 0 1353900 -379.88241 -379.88241 1.6666806e-05 -2.5906058e-05 -8.4762719e-05 0.00016066919 -379.88241 0 1354000 -379.88241 -379.88241 6.5743115e-09 1.357308e-09 6.488058e-08 -4.6514954e-08 -379.88241 0 1354005 -379.88241 -379.88241 -6.1039967e-09 3.4607095e-08 -2.6242876e-08 -2.6676209e-08 -379.88241 0 Loop time of 0.579807 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.882403378 -379.882412741 -379.882412741 Force two-norm initial, final = 0.0793628 5.07897e-11 Force max component initial, final = 0.0689625 3.02348e-11 Final line search alpha, max atom move = 1 3.02348e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.507 | 0.507 | 0.507 | 0.0 | 87.44 Neigh | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.36 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 2.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05415 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1354005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354005 -379.89005 -379.89005 10.094028 107.01823 -34.639626 -42.096521 -379.89005 0 1354100 -379.89009 -379.89009 0.45019455 0.55688853 0.43619344 0.35750167 -379.89009 0 1354200 -379.89009 -379.89009 0.036919745 0.096306631 -0.22173844 0.23619105 -379.89009 0 1354300 -379.89009 -379.89009 0.015967072 0.01634302 0.0047284185 0.026829778 -379.89009 0 1354400 -379.89009 -379.89009 -0.014645124 -0.00544856 -0.024238036 -0.014248775 -379.89009 0 1354443 -379.89009 -379.89009 -1.6470884e-05 1.2254416e-06 -3.1448968e-05 -1.9189126e-05 -379.89009 0 Loop time of 0.512836 on 1 procs for 438 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 = -379.890053354 -379.890094689 -379.890094689 Force two-norm initial, final = 0.107312 4.38792e-08 Force max component initial, final = 0.0934935 2.74752e-08 Final line search alpha, max atom move = 1 2.74752e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44523 | 0.44523 | 0.44523 | 0.0 | 86.82 Neigh | 0.0060441 | 0.0060441 | 0.0060441 | 0.0 | 1.18 Comm | 0.014284 | 0.014284 | 0.014284 | 0.0 | 2.79 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.0467 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1354443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354443 -379.92052 -379.92052 3.6777481 215.81102 -53.550381 -151.22739 -379.92052 0 1354500 -379.92076 -379.92076 1.3086601 -13.178412 11.777648 5.3267447 -379.92076 0 1354600 -379.92076 -379.92076 4.0677598 3.3993968 1.6205481 7.1833346 -379.92076 0 1354700 -379.92076 -379.92076 0.026429307 0.022587653 0.018632818 0.038067449 -379.92076 0 1354800 -379.92076 -379.92076 -4.2304349e-06 -0.00064118921 -0.00051045961 0.0011389575 -379.92076 0 1354900 -379.92076 -379.92076 -1.4647251e-08 4.3817082e-07 3.7714393e-07 -8.5925651e-07 -379.92076 0 1355000 -379.92076 -379.92076 -1.9612245e-09 -2.5340285e-09 -2.4594736e-09 -8.9017136e-10 -379.92076 0 1355016 -379.92076 -379.92076 -4.5357469e-09 -6.6750083e-10 -8.2011742e-09 -4.7385655e-09 -379.92076 0 Loop time of 0.70914 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920521382 -379.920764923 -379.920764923 Force two-norm initial, final = 0.240202 8.75575e-12 Force max component initial, final = 0.188536 7.16469e-12 Final line search alpha, max atom move = 1 7.16469e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60757 | 0.60757 | 0.60757 | 0.0 | 85.68 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 2.31 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 2.83 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06422 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355016 -379.97273 -379.97273 -70.328312 152.74818 -61.511723 -302.2214 -379.97273 0 1355100 -379.97349 -379.97349 4.7866403 6.9200199 0.20015936 7.2397415 -379.97349 0 1355200 -379.9735 -379.9735 -0.50918845 0.88265614 -2.2026959 -0.2075256 -379.9735 0 1355300 -379.9735 -379.9735 -0.16503628 -0.29959542 -0.080365565 -0.11514786 -379.9735 0 1355400 -379.9735 -379.9735 0.00033733987 0.00056540468 -2.3725758e-05 0.00047034068 -379.9735 0 1355500 -379.9735 -379.9735 9.2425599e-07 3.348245e-06 -1.7800246e-06 1.2045476e-06 -379.9735 0 1355600 -379.9735 -379.9735 5.8889138e-08 1.7853421e-07 1.4075324e-07 -1.4262003e-07 -379.9735 0 1355700 -379.9735 -379.9735 4.3215435e-09 8.2366623e-09 5.0185584e-09 -2.9059032e-10 -379.9735 0 1355770 -379.9735 -379.9735 -7.4070108e-09 -8.6612934e-09 -9.2019326e-09 -4.3578064e-09 -379.9735 0 Loop time of 0.927395 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.97273419 -379.973501698 -379.973501698 Force two-norm initial, final = 0.312625 1.40626e-11 Force max component initial, final = 0.264016 8.0376e-12 Final line search alpha, max atom move = 1 8.0376e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77998 | 0.77998 | 0.77998 | 0.0 | 84.10 Neigh | 0.038234 | 0.038234 | 0.038234 | 0.0 | 4.12 Comm | 0.026466 | 0.026466 | 0.026466 | 0.0 | 2.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.09 Other | | 0.08169 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1355770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355770 -380.04558 -380.04558 -102.61859 151.6578 -56.008733 -403.50484 -380.04558 0 1355800 -380.04656 -380.04656 11.853366 16.337401 -47.426656 66.649352 -380.04656 0 1355900 -380.04677 -380.04677 -0.88676827 12.134463 -4.7921477 -10.00262 -380.04677 0 1356000 -380.04678 -380.04678 -0.057192635 0.54792979 -0.97097455 0.25146685 -380.04678 0 1356100 -380.04678 -380.04678 0.018639974 -0.12655428 0.096128548 0.086345651 -380.04678 0 1356200 -380.04678 -380.04678 0.022798891 0.051728142 -0.02388525 0.04055378 -380.04678 0 1356300 -380.04678 -380.04678 3.9363169e-07 -4.1511273e-06 8.5377393e-06 -3.205717e-06 -380.04678 0 1356367 -380.04678 -380.04678 -1.6698165e-06 -1.4934396e-06 -7.2335582e-07 -2.792654e-06 -380.04678 0 Loop time of 0.793862 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.045576861 -380.046784654 -380.046784654 Force two-norm initial, final = 0.394339 3.48104e-09 Force max component initial, final = 0.352449 2.43955e-09 Final line search alpha, max atom move = 1 2.43955e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6372 | 0.6372 | 0.6372 | 0.0 | 80.27 Neigh | 0.064291 | 0.064291 | 0.064291 | 0.0 | 8.10 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 3.02 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.06753 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356367 -380.13215 -380.13215 -22.371106 346.79362 -45.045808 -368.86113 -380.13215 0 1356400 -380.13305 -380.13305 -18.778009 -47.088561 32.069666 -41.315133 -380.13305 0 1356500 -380.1331 -380.1331 -6.065357 -0.5313719 -16.150603 -1.5140966 -380.1331 0 1356600 -380.1331 -380.1331 -0.087823568 1.0008532 0.62071382 -1.8850377 -380.1331 0 1356700 -380.1331 -380.1331 -1.0400401 -2.1237415 -1.1164252 0.1200463 -380.1331 0 1356800 -380.1331 -380.1331 0.014517813 0.017200736 0.015746385 0.010606318 -380.1331 0 1356900 -380.1331 -380.1331 -1.6973054e-05 -0.00025448428 -8.4380153e-06 0.00021200313 -380.1331 0 1357000 -380.1331 -380.1331 -1.182385e-05 -1.3836088e-05 -6.3912891e-06 -1.5244173e-05 -380.1331 0 1357100 -380.1331 -380.1331 5.6355944e-07 5.3371867e-07 5.5441832e-07 6.0254134e-07 -380.1331 0 1357138 -380.1331 -380.1331 1.5843032e-08 8.9359838e-08 -3.3463093e-08 -8.3676495e-09 -380.1331 0 Loop time of 0.959859 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.13215163 -380.133102687 -380.133102687 Force two-norm initial, final = 0.453967 1.31817e-10 Force max component initial, final = 0.322134 7.80151e-11 Final line search alpha, max atom move = 1 7.80151e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80915 | 0.80915 | 0.80915 | 0.0 | 84.30 Neigh | 0.037232 | 0.037232 | 0.037232 | 0.0 | 3.88 Comm | 0.027342 | 0.027342 | 0.027342 | 0.0 | 2.85 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.08506 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1357138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357138 -380.22061 -380.22061 66.086604 506.32497 -60.620534 -247.44462 -380.22061 0 1357200 -380.22105 -380.22105 1.264251 1.9729967 15.469568 -13.649811 -380.22105 0 1357300 -380.22106 -380.22106 3.6095891 4.7928428 6.0564 -0.020475473 -380.22106 0 1357400 -380.22106 -380.22106 -2.8540713 -3.7376059 -4.402228 -0.42237998 -380.22106 0 1357500 -380.22106 -380.22106 -0.090806723 0.028110288 -0.031478241 -0.26905222 -380.22106 0 1357600 -380.22106 -380.22106 -0.017191957 0.083098228 -0.02337476 -0.11129934 -380.22106 0 1357700 -380.22106 -380.22106 -8.0220942e-05 -7.9598371e-05 8.2211145e-05 -0.0002432756 -380.22106 0 1357800 -380.22106 -380.22106 -1.1317461e-05 -1.9535015e-05 -1.0193433e-05 -4.2239337e-06 -380.22106 0 1357900 -380.22106 -380.22106 3.8781508e-07 3.4297512e-07 4.0472972e-07 4.1574039e-07 -380.22106 0 1357990 -380.22106 -380.22106 -1.3396931e-09 -6.0437926e-09 -1.7342485e-09 3.7589616e-09 -380.22106 0 Loop time of 1.02474 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.220613953 -380.221060915 -380.221060915 Force two-norm initial, final = 0.498892 7.36771e-12 Force max component initial, final = 0.442146 5.27604e-12 Final line search alpha, max atom move = 1 5.27604e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8888 | 0.8888 | 0.8888 | 0.0 | 86.73 Neigh | 0.014818 | 0.014818 | 0.014818 | 0.0 | 1.45 Comm | 0.027887 | 0.027887 | 0.027887 | 0.0 | 2.72 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.09 Other | | 0.0921 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1357990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357990 -380.30036 -380.30036 104.27953 527.64713 -115.53808 -99.270459 -380.30036 0 1358000 -380.30049 -380.30049 -20.668012 -7.9329039 -83.697806 29.626675 -380.30049 0 1358100 -380.3005 -380.3005 1.6086249 2.5941293 0.23553916 1.9962061 -380.3005 0 1358200 -380.3005 -380.3005 -0.64578607 -0.44136852 -0.94619642 -0.54979326 -380.3005 0 1358300 -380.3005 -380.3005 -0.0074288455 -0.093727298 0.064395363 0.0070453986 -380.3005 0 1358400 -380.3005 -380.3005 -0.0017871484 0.0016748378 0.0038015989 -0.010837882 -380.3005 0 1358500 -380.3005 -380.3005 4.2069717e-07 6.6690146e-07 3.3135311e-07 2.6383695e-07 -380.3005 0 1358600 -380.3005 -380.3005 -8.2472307e-09 -2.9840049e-08 2.0962264e-09 3.0021304e-09 -380.3005 0 1358630 -380.3005 -380.3005 -1.214569e-09 -4.4724506e-09 -5.6618582e-09 6.4906019e-09 -380.3005 0 Loop time of 0.796069 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.300356171 -380.300500436 -380.300500436 Force two-norm initial, final = 0.480189 8.98953e-12 Force max component initial, final = 0.46077 5.66888e-12 Final line search alpha, max atom move = 1 5.66888e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68907 | 0.68907 | 0.68907 | 0.0 | 86.56 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 1.45 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 2.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.10 Other | | 0.07259 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358630 -380.36351 -380.36351 105.35026 493.31215 -188.36177 11.100399 -380.36351 0 1358700 -380.36361 -380.36361 -0.13821943 -0.30940198 0.020462785 -0.12571911 -380.36361 0 1358800 -380.36361 -380.36361 0.0056610979 -0.032958476 0.030328799 0.019612971 -380.36361 0 1358900 -380.36361 -380.36361 4.5959955e-05 0.00071997677 7.669787e-05 -0.00065879478 -380.36361 0 1359000 -380.36361 -380.36361 1.9620007e-05 2.2184925e-05 1.2436501e-05 2.4238595e-05 -380.36361 0 1359083 -380.36361 -380.36361 9.1712854e-08 -1.4384678e-08 1.859843e-07 1.0353894e-07 -380.36361 0 Loop time of 0.537108 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.363514482 -380.363605747 -380.363605747 Force two-norm initial, final = 0.461321 1.8732e-10 Force max component initial, final = 0.430814 1.62468e-10 Final line search alpha, max atom move = 1 1.62468e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46885 | 0.46885 | 0.46885 | 0.0 | 87.29 Neigh | 0.0035241 | 0.0035241 | 0.0035241 | 0.0 | 0.66 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.76 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.10 Other | | 0.0493 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359083 -380.40513 -380.40513 74.17294 407.63745 -249.17345 64.054824 -380.40513 0 1359100 -380.40523 -380.40523 0.11989774 -1.0895906 -0.01976971 1.4690536 -380.40523 0 1359200 -380.40523 -380.40523 -0.65107895 -0.83876342 -0.49902402 -0.61544942 -380.40523 0 1359248 -380.40523 -380.40523 0.00058790873 -0.00037782858 0.0023920958 -0.00025054102 -380.40523 0 Loop time of 0.197892 on 1 procs for 165 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 = -380.405134717 -380.405228537 -380.405228537 Force two-norm initial, final = 0.421264 1.51577e-05 Force max component initial, final = 0.356019 4.61077e-06 Final line search alpha, max atom move = 1 4.61077e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17158 | 0.17158 | 0.17158 | 0.0 | 86.70 Neigh | 0.0025902 | 0.0025902 | 0.0025902 | 0.0 | 1.31 Comm | 0.0054805 | 0.0054805 | 0.0054805 | 0.0 | 2.77 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.09 Other | | 0.01801 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1359248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359248 -380.42391 -380.42391 50.237763 318.95441 -249.43523 81.194109 -380.42391 0 1359300 -380.424 -380.424 4.178369 0.85525392 7.3997577 4.2800952 -380.424 0 1359400 -380.424 -380.424 0.8584756 2.4114948 -0.057519511 0.22145153 -380.424 0 1359500 -380.424 -380.424 0.30604901 0.83428987 -0.041497094 0.12535424 -380.424 0 1359600 -380.424 -380.424 -0.01197816 -0.027139664 -0.030024636 0.021229819 -380.424 0 1359700 -380.424 -380.424 -5.1759638e-06 -0.00011475403 4.3515963e-05 5.5710174e-05 -380.424 0 1359800 -380.424 -380.424 -5.0020497e-07 -7.0119577e-07 -4.1547673e-07 -3.8394241e-07 -380.424 0 1359900 -380.424 -380.424 9.5406288e-09 6.1013748e-09 7.5888899e-09 1.4931622e-08 -380.424 0 1359963 -380.424 -380.424 7.6043527e-09 1.5732204e-09 9.6967432e-09 1.1543094e-08 -380.424 0 Loop time of 0.865543 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423910644 -380.42399841 -380.42399841 Force two-norm initial, final = 0.361167 1.33622e-11 Force max component initial, final = 0.278582 1.00821e-11 Final line search alpha, max atom move = 1 1.00821e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75317 | 0.75317 | 0.75317 | 0.0 | 87.02 Neigh | 0.0088744 | 0.0088744 | 0.0088744 | 0.0 | 1.03 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 2.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Other | | 0.0789 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1359963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359963 -380.42106 -380.42106 32.314914 211.8483 -207.89582 92.992257 -380.42106 0 1360000 -380.42113 -380.42113 0.4560959 -0.85054457 0.20736051 2.0114717 -380.42113 0 1360100 -380.42114 -380.42114 0.077684615 0.48835513 -0.080945424 -0.17435587 -380.42114 0 1360200 -380.42114 -380.42114 0.067561112 0.48509866 -0.12074644 -0.16166889 -380.42114 0 1360257 -380.42114 -380.42114 0.096504375 0.069859631 0.13852612 0.081127379 -380.42114 0 Loop time of 0.370207 on 1 procs for 294 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 = -380.421058348 -380.421136863 -380.421136863 Force two-norm initial, final = 0.272522 0.000170791 Force max component initial, final = 0.185041 0.000121022 Final line search alpha, max atom move = 1 0.000121022 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3111 | 0.3111 | 0.3111 | 0.0 | 84.04 Neigh | 0.01535 | 0.01535 | 0.01535 | 0.0 | 4.15 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 2.86 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.10 Other | | 0.03275 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360257 -380.39832 -380.39832 21.166395 90.736659 -149.67501 122.43753 -380.39832 0 1360300 -380.3984 -380.3984 0.95505589 -2.0323645 -5.4809452 10.378477 -380.3984 0 1360400 -380.3984 -380.3984 -0.012321408 -0.035537309 -0.022021155 0.02059424 -380.3984 0 1360500 -380.3984 -380.3984 0.0042476565 0.00030458701 0.0047333253 0.007705057 -380.3984 0 1360600 -380.3984 -380.3984 0.00027059253 0.00029106309 0.00012311984 0.00039759466 -380.3984 0 1360700 -380.3984 -380.3984 4.032627e-07 5.5514376e-07 5.1468446e-07 1.399599e-07 -380.3984 0 1360788 -380.3984 -380.3984 3.6218107e-09 1.8752302e-09 3.8093598e-09 5.1808422e-09 -380.3984 0 Loop time of 0.650178 on 1 procs for 531 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 = -380.398315544 -380.398403339 -380.398403339 Force two-norm initial, final = 0.188312 6.53215e-12 Force max component initial, final = 0.13074 4.52522e-12 Final line search alpha, max atom move = 1 4.52522e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5575 | 0.5575 | 0.5575 | 0.0 | 85.75 Neigh | 0.01546 | 0.01546 | 0.01546 | 0.0 | 2.38 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.0583 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360788 -380.35721 -380.35721 12.246665 -32.665741 -87.208609 156.61435 -380.35721 0 1360800 -380.35729 -380.35729 -4.1555292 0.44600311 -7.8486061 -5.0639846 -380.35729 0 1360900 -380.35732 -380.35732 0.045308562 0.68975163 0.089759406 -0.64358535 -380.35732 0 1361000 -380.35732 -380.35732 0.40681227 0.032757942 0.45724376 0.73043511 -380.35732 0 1361100 -380.35732 -380.35732 -0.060014929 -0.078276067 -0.045935591 -0.055833129 -380.35732 0 1361200 -380.35732 -380.35732 -0.00015438682 -0.0001001538 0.00017140663 -0.0005344133 -380.35732 0 1361300 -380.35732 -380.35732 -3.0194489e-06 -2.7640399e-06 -2.8382336e-06 -3.4560732e-06 -380.35732 0 1361301 -380.35732 -380.35732 4.0204426e-08 3.1681989e-07 1.9799735e-07 -3.9420396e-07 -380.35732 0 Loop time of 0.623635 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.357209178 -380.357317969 -380.357317969 Force two-norm initial, final = 0.161845 5.70972e-10 Force max component initial, final = 0.136807 3.44322e-10 Final line search alpha, max atom move = 1 3.44322e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53131 | 0.53131 | 0.53131 | 0.0 | 85.20 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 3.07 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 2.78 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.05513 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1361301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361301 -380.2987 -380.2987 2.9005362 -151.06957 -27.419592 187.19078 -380.2987 0 1361400 -380.29884 -380.29884 -3.3197291 1.4822533 -1.8134336 -9.628007 -380.29884 0 1361500 -380.29884 -380.29884 -0.30107714 1.1501834 -1.1705217 -0.88289316 -380.29884 0 1361600 -380.29885 -380.29885 -0.2470231 -0.32846042 -0.1657057 -0.24690317 -380.29885 0 1361700 -380.29885 -380.29885 0.0022723589 0.039004766 -0.021490409 -0.01069728 -380.29885 0 1361755 -380.29885 -380.29885 -5.9551545e-05 -0.00040734105 -0.00030714618 0.00053583259 -380.29885 0 Loop time of 0.522668 on 1 procs for 454 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 = -380.298704139 -380.298845435 -380.298845435 Force two-norm initial, final = 0.214185 1.37331e-06 Force max component initial, final = 0.163521 4.68031e-07 Final line search alpha, max atom move = 1 4.68031e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45051 | 0.45051 | 0.45051 | 0.0 | 86.20 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 2.17 Comm | 0.01436 | 0.01436 | 0.01436 | 0.0 | 2.75 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.10 Other | | 0.04583 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361755 -380.22304 -380.22304 6.4054771 -237.20727 23.398962 233.02474 -380.22304 0 1361800 -380.22327 -380.22327 -4.5519836 -1.5697388 1.9498811 -14.036093 -380.22327 0 1361900 -380.22327 -380.22327 -0.069221042 -0.084719854 -0.27018994 0.14724667 -380.22327 0 1362000 -380.22327 -380.22327 -0.10517771 0.070262617 -0.06246498 -0.32333077 -380.22327 0 1362100 -380.22327 -380.22327 0.030735769 0.01609246 0.03732423 0.038790617 -380.22327 0 1362200 -380.22327 -380.22327 -1.7683608e-06 1.627212e-06 -4.7289439e-06 -2.2033505e-06 -380.22327 0 1362300 -380.22327 -380.22327 -2.5493371e-08 -2.6342929e-08 -2.8072182e-08 -2.2065002e-08 -380.22327 0 1362400 -380.22327 -380.22327 -8.2672735e-09 -1.4263529e-08 5.2015459e-09 -1.5739837e-08 -380.22327 0 1362438 -380.22327 -380.22327 -1.0861947e-10 -7.3751162e-11 -5.2564085e-10 2.7353361e-10 -380.22327 0 Loop time of 0.834464 on 1 procs for 683 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.223042664 -380.223274371 -380.223274371 Force two-norm initial, final = 0.294818 2.78106e-12 Force max component initial, final = 0.207216 8.20179e-13 Final line search alpha, max atom move = 1 8.20179e-13 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72568 | 0.72568 | 0.72568 | 0.0 | 86.96 Neigh | 0.008934 | 0.008934 | 0.008934 | 0.0 | 1.07 Comm | 0.022901 | 0.022901 | 0.022901 | 0.0 | 2.74 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.07596 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362438 -380.1307 -380.1307 16.874107 -313.49093 54.884524 309.22873 -380.1307 0 1362500 -380.13117 -380.13117 -3.1060806 1.5718395 -20.922023 10.031941 -380.13117 0 1362600 -380.13118 -380.13118 0.15264345 1.149175 -1.882824 1.1915793 -380.13118 0 1362700 -380.13118 -380.13118 -0.1277592 -0.17939061 -0.10369753 -0.10018947 -380.13118 0 1362800 -380.13118 -380.13118 0.0064932194 0.026374057 0.022767724 -0.029662122 -380.13118 0 1362900 -380.13118 -380.13118 1.4547847e-07 -5.2029771e-07 -4.0367396e-07 1.3604071e-06 -380.13118 0 1362992 -380.13118 -380.13118 1.6670536e-08 -5.3298571e-09 1.2164194e-08 4.317727e-08 -380.13118 0 Loop time of 0.709074 on 1 procs for 554 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 = -380.130702189 -380.131180437 -380.131180437 Force two-norm initial, final = 0.394173 4.36233e-11 Force max component initial, final = 0.27386 3.77135e-11 Final line search alpha, max atom move = 1 3.77135e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59398 | 0.59398 | 0.59398 | 0.0 | 83.77 Neigh | 0.030287 | 0.030287 | 0.030287 | 0.0 | 4.27 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06337 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1362992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362992 -380.02375 -380.02375 10.066366 -421.22974 56.300388 395.12845 -380.02375 0 1363000 -380.02447 -380.02447 36.237806 21.168153 21.951195 65.594069 -380.02447 0 1363100 -380.02468 -380.02468 7.8444058 12.081095 5.0552984 6.3968233 -380.02468 0 1363200 -380.02468 -380.02468 -1.1482753 -1.2266067 -0.9634936 -1.2547256 -380.02468 0 1363300 -380.02468 -380.02468 0.51168963 0.49864222 0.56570298 0.47072368 -380.02468 0 1363400 -380.02468 -380.02468 5.1445055e-05 0.00037156541 -0.00016203448 -5.5195765e-05 -380.02468 0 1363500 -380.02468 -380.02468 1.0914209e-07 1.204264e-06 -7.6130354e-07 -1.1553424e-07 -380.02468 0 1363600 -380.02468 -380.02468 -2.1826968e-09 -1.1264495e-08 7.0578045e-09 -2.3414001e-09 -380.02468 0 1363614 -380.02468 -380.02468 1.1733679e-10 1.1857364e-09 -3.4808542e-09 2.6471282e-09 -380.02468 0 Loop time of 0.756923 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.023748611 -380.024681515 -380.024681515 Force two-norm initial, final = 0.517353 6.2304e-12 Force max component initial, final = 0.367987 3.0406e-12 Final line search alpha, max atom move = 1 3.0406e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63213 | 0.63213 | 0.63213 | 0.0 | 83.51 Neigh | 0.035637 | 0.035637 | 0.035637 | 0.0 | 4.71 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 2.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.09 Other | | 0.06636 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363614 -379.90742 -379.90742 30.424489 -433.45592 64.172533 460.55685 -379.90742 0 1363700 -379.90886 -379.90886 -9.4729357 -7.7699418 -13.900132 -6.7487327 -379.90886 0 1363800 -379.90887 -379.90887 -1.8610981 -2.270476 -0.19655138 -3.116267 -379.90887 0 1363900 -379.90887 -379.90887 0.30940609 0.19871251 -0.76293839 1.4924442 -379.90887 0 1364000 -379.90887 -379.90887 -0.006050295 -0.0030362774 -0.035057223 0.019942615 -379.90887 0 1364100 -379.90887 -379.90887 0.012917332 0.0081625549 0.019580133 0.01100931 -379.90887 0 1364200 -379.90887 -379.90887 -1.0786764e-05 0.00012014961 -4.1171954e-05 -0.00011133795 -379.90887 0 1364300 -379.90887 -379.90887 -1.5390326e-06 -2.4055942e-06 -1.3342109e-06 -8.772928e-07 -379.90887 0 1364400 -379.90887 -379.90887 -1.369104e-07 -1.4049096e-07 -1.3614107e-07 -1.3409916e-07 -379.90887 0 1364441 -379.90887 -379.90887 2.2443326e-09 3.1396445e-09 2.5925508e-09 1.0008024e-09 -379.90887 0 Loop time of 1.00375 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907422499 -379.90886862 -379.90886862 Force two-norm initial, final = 0.570545 5.00661e-12 Force max component initial, final = 0.402354 2.74386e-12 Final line search alpha, max atom move = 1 2.74386e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85944 | 0.85944 | 0.85944 | 0.0 | 85.62 Neigh | 0.024352 | 0.024352 | 0.024352 | 0.0 | 2.43 Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 2.81 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.09062 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364441 -379.79081 -379.79081 89.256243 -314.62037 81.567162 500.82193 -379.79081 0 1364500 -379.79263 -379.79263 -25.055954 -8.0742555 -6.338614 -60.754991 -379.79263 0 1364600 -379.79266 -379.79266 3.587423 1.6507904 5.2929681 3.8185104 -379.79266 0 1364700 -379.79267 -379.79267 0.48776438 -0.37369789 -0.065960854 1.9029519 -379.79267 0 1364800 -379.79267 -379.79267 0.19185859 0.23467842 0.15702664 0.1838707 -379.79267 0 1364900 -379.79267 -379.79267 0.0011695431 -0.016640527 0.0047517871 0.015397369 -379.79267 0 1364968 -379.79267 -379.79267 0.0041138712 0.0078660833 0.0082514406 -0.0037759102 -379.79267 0 Loop time of 0.665057 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.790807469 -379.792665658 -379.792665658 Force two-norm initial, final = 0.542116 1.69974e-05 Force max component initial, final = 0.437556 7.20929e-06 Final line search alpha, max atom move = 1 7.20929e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54992 | 0.54992 | 0.54992 | 0.0 | 82.69 Neigh | 0.03736 | 0.03736 | 0.03736 | 0.0 | 5.62 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.10 Other | | 0.05758 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 71 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 : 1364968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364968 -379.68444 -379.68444 135.47869 -177.6895 79.121902 505.00366 -379.68444 0 1365000 -379.68629 -379.68629 -1.0652089 -9.1102636 8.3988937 -2.4842567 -379.68629 0 1365100 -379.68639 -379.68639 3.0299713 -9.0897048 3.6916216 14.487997 -379.68639 0 1365200 -379.68639 -379.68639 0.085786345 0.096247409 0.015652507 0.14545912 -379.68639 0 1365300 -379.68639 -379.68639 0.003495317 0.019327977 0.0031973088 -0.012039335 -379.68639 0 1365400 -379.68639 -379.68639 1.2407051e-05 4.5910974e-05 4.3476886e-05 -5.2166709e-05 -379.68639 0 1365500 -379.68639 -379.68639 4.4734559e-09 -6.1268524e-10 -6.6714194e-09 2.0704472e-08 -379.68639 0 1365560 -379.68639 -379.68639 4.4381839e-10 -3.0339899e-10 -5.3819144e-10 2.1730456e-09 -379.68639 0 Loop time of 0.740255 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.684441575 -379.686393339 -379.686393339 Force two-norm initial, final = 0.495118 2.39215e-12 Force max component initial, final = 0.441266 1.89867e-12 Final line search alpha, max atom move = 1 1.89867e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61121 | 0.61121 | 0.61121 | 0.0 | 82.57 Neigh | 0.042232 | 0.042232 | 0.042232 | 0.0 | 5.71 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.97 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.06401 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1365560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365560 -379.59665 -379.59665 124.62838 -148.71373 63.49069 459.10818 -379.59665 0 1365600 -379.59813 -379.59813 3.8247212 -4.2200301 -34.014567 49.708761 -379.59813 0 1365700 -379.59819 -379.59819 0.38414796 -0.79081922 -4.7637295 6.7069926 -379.59819 0 1365800 -379.5982 -379.5982 2.6691528 3.8848878 4.402304 -0.27973339 -379.5982 0 1365900 -379.5982 -379.5982 -0.23145274 0.029813517 -0.84145969 0.11728796 -379.5982 0 1366000 -379.5982 -379.5982 -0.29168564 -0.35921887 -0.0036756793 -0.51216237 -379.5982 0 1366100 -379.5982 -379.5982 -0.0011498747 -0.0058601878 0.009101282 -0.0066907182 -379.5982 0 1366200 -379.5982 -379.5982 -0.00016427562 -0.0002045211 -3.7497546e-05 -0.00025080821 -379.5982 0 1366300 -379.5982 -379.5982 1.0984918e-06 9.8900017e-07 1.1134849e-06 1.1929905e-06 -379.5982 0 1366378 -379.5982 -379.5982 1.6027165e-09 2.2049729e-09 2.4640961e-09 1.3908063e-10 -379.5982 0 Loop time of 1.03993 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596651646 -379.598197708 -379.598197708 Force two-norm initial, final = 0.443127 3.74861e-12 Force max component initial, final = 0.40124 2.15383e-12 Final line search alpha, max atom move = 1 2.15383e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86518 | 0.86518 | 0.86518 | 0.0 | 83.20 Neigh | 0.053013 | 0.053013 | 0.053013 | 0.0 | 5.10 Comm | 0.030177 | 0.030177 | 0.030177 | 0.0 | 2.90 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.09 Other | | 0.09042 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1366378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366378 -379.52995 -379.52995 39.978453 -291.95316 54.077563 357.81095 -379.52995 0 1366400 -379.53069 -379.53069 89.954982 125.40631 32.055914 112.40272 -379.53069 0 1366500 -379.53077 -379.53077 2.4497513 0.91294418 2.4457263 3.9905833 -379.53077 0 1366600 -379.53078 -379.53078 -0.011455516 -0.14047983 0.74468247 -0.63856919 -379.53078 0 1366700 -379.53078 -379.53078 0.075898825 -0.36431338 0.08850455 0.5035053 -379.53078 0 1366800 -379.53078 -379.53078 0.005164576 0.039751485 -0.044914774 0.020657017 -379.53078 0 1366900 -379.53078 -379.53078 4.1266779e-06 -1.8881751e-05 1.564592e-05 1.5615864e-05 -379.53078 0 1367000 -379.53078 -379.53078 2.2497459e-07 2.3998729e-07 1.8413293e-07 2.5080354e-07 -379.53078 0 1367049 -379.53078 -379.53078 -7.4797417e-09 1.8521518e-09 -1.4935352e-08 -9.3560252e-09 -379.53078 0 Loop time of 0.855953 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.529953059 -379.530775071 -379.530775071 Force two-norm initial, final = 0.41472 1.95815e-11 Force max component initial, final = 0.312771 1.3056e-11 Final line search alpha, max atom move = 1 1.3056e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70886 | 0.70886 | 0.70886 | 0.0 | 82.82 Neigh | 0.047227 | 0.047227 | 0.047227 | 0.0 | 5.52 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 2.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.07402 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1367049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367049 -379.48412 -379.48412 10.638308 -297.75551 47.169549 282.50089 -379.48412 0 1367100 -379.48451 -379.48451 -11.13511 -42.183404 40.059602 -31.281527 -379.48451 0 1367200 -379.48453 -379.48453 1.4216386 2.1874036 0.75570264 1.3218096 -379.48453 0 1367300 -379.48453 -379.48453 -0.6402273 -1.2249331 -1.1650496 0.46930083 -379.48453 0 1367400 -379.48453 -379.48453 0.08071512 -0.015500736 0.0044472622 0.25319883 -379.48453 0 1367500 -379.48453 -379.48453 0.019865087 0.031867765 0.010324851 0.017402645 -379.48453 0 1367600 -379.48453 -379.48453 -0.00012040063 -3.857206e-06 -8.8014464e-05 -0.00026933022 -379.48453 0 1367700 -379.48453 -379.48453 -1.9035231e-08 5.1239454e-07 -1.160774e-06 5.912738e-07 -379.48453 0 1367779 -379.48453 -379.48453 2.9877905e-09 6.1054033e-09 -1.1316681e-08 1.4174649e-08 -379.48453 0 Loop time of 0.869025 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.484121064 -379.484525549 -379.484525549 Force two-norm initial, final = 0.364517 5.3899e-11 Force max component initial, final = 0.260306 1.23904e-11 Final line search alpha, max atom move = 1 1.23904e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74413 | 0.74413 | 0.74413 | 0.0 | 85.63 Neigh | 0.021416 | 0.021416 | 0.021416 | 0.0 | 2.46 Comm | 0.024425 | 0.024425 | 0.024425 | 0.0 | 2.81 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.07808 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367779 -379.46175 -379.46175 50.194686 -122.37912 35.78457 237.17861 -379.46175 0 1367800 -379.46192 -379.46192 -0.9861385 -2.8001641 -20.863703 20.705451 -379.46192 0 1367900 -379.46196 -379.46196 0.15952741 0.25563634 -0.95379825 1.1767441 -379.46196 0 1368000 -379.46196 -379.46196 0.032087637 0.022998652 0.038991857 0.034272401 -379.46196 0 1368100 -379.46196 -379.46196 -8.1419835e-05 -5.2740008e-05 -0.0005863428 0.00039482331 -379.46196 0 1368200 -379.46196 -379.46196 6.0884237e-07 7.2540646e-07 5.8790774e-07 5.132129e-07 -379.46196 0 1368300 -379.46196 -379.46196 2.8746694e-09 7.2777988e-09 7.774684e-09 -6.4284747e-09 -379.46196 0 1368334 -379.46196 -379.46196 1.4531257e-08 -1.2946427e-09 2.2792935e-08 2.209548e-08 -379.46196 0 Loop time of 0.672679 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.46175181 -379.461955952 -379.461955952 Force two-norm initial, final = 0.237257 2.8823e-11 Force max component initial, final = 0.207364 1.99292e-11 Final line search alpha, max atom move = 1 1.99292e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57349 | 0.57349 | 0.57349 | 0.0 | 85.25 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.76 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 2.87 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.06057 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1368334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368334 -379.46499 -379.46499 95.62119 93.412422 19.662257 173.78889 -379.46499 0 1368400 -379.46507 -379.46507 -10.145791 -10.995845 -8.4820357 -10.959491 -379.46507 0 1368500 -379.46507 -379.46507 -2.3272835 -3.6955265 -1.6353279 -1.650996 -379.46507 0 1368600 -379.46507 -379.46507 -0.081026684 1.1786756 -0.026474602 -1.395281 -379.46507 0 1368700 -379.46507 -379.46507 -0.030458966 -0.084749623 -0.038118321 0.031491044 -379.46507 0 Loop time of 0.443769 on 1 procs for 366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464992941 -379.465069799 -379.465069799 Force two-norm initial, final = 0.174188 8.60118e-05 Force max component initial, final = 0.151956 7.41069e-05 Final line search alpha, max atom move = 1 7.41069e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37124 | 0.37124 | 0.37124 | 0.0 | 83.66 Neigh | 0.020561 | 0.020561 | 0.020561 | 0.0 | 4.63 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 2.87 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.09 Other | | 0.03876 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368700 -379.49349 -379.49349 104.49401 254.41138 2.7826708 56.287963 -379.49349 0 1368800 -379.49355 -379.49355 -4.7801585 -7.7016236 -1.9962732 -4.6425786 -379.49355 0 1368900 -379.49356 -379.49356 -2.0831317 -1.9302823 -3.3870378 -0.93207503 -379.49356 0 1369000 -379.49356 -379.49356 0.15359997 1.2368035 0.22153659 -0.9975402 -379.49356 0 1369100 -379.49356 -379.49356 -0.04031623 0.034567051 -0.048955812 -0.10655993 -379.49356 0 1369200 -379.49356 -379.49356 0.0071258442 0.0088610225 0.0067939548 0.0057225552 -379.49356 0 1369300 -379.49356 -379.49356 -4.6139987e-05 -2.4665594e-05 -4.6412953e-05 -6.7341415e-05 -379.49356 0 1369400 -379.49356 -379.49356 9.7549819e-07 2.7638267e-07 2.3423246e-06 3.077873e-07 -379.49356 0 1369500 -379.49356 -379.49356 -1.8553696e-08 -1.8864517e-08 -1.9392462e-08 -1.7404109e-08 -379.49356 0 1369600 -379.49356 -379.49356 5.1699211e-09 1.0557702e-08 6.4232587e-09 -1.471197e-09 -379.49356 0 Loop time of 1.12099 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.49348874 -379.493556241 -379.493556241 Force two-norm initial, final = 0.229485 1.16057e-11 Force max component initial, final = 0.222472 9.23154e-12 Final line search alpha, max atom move = 1 9.23154e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9784 | 0.9784 | 0.9784 | 0.0 | 87.28 Neigh | 0.0063441 | 0.0063441 | 0.0063441 | 0.0 | 0.57 Comm | 0.030726 | 0.030726 | 0.030726 | 0.0 | 2.74 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.10 Other | | 0.1042 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1369600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369600 -379.54559 -379.54559 32.621103 255.88699 -16.015243 -142.00843 -379.54559 0 1369700 -379.54604 -379.54604 -0.26649761 -12.443391 6.5199279 5.1239699 -379.54604 0 1369800 -379.54605 -379.54605 -3.0904607 -2.9553974 -5.1566644 -1.1593205 -379.54605 0 1369900 -379.54605 -379.54605 -1.8550933 -2.1424749 -0.14779157 -3.2750134 -379.54605 0 1370000 -379.54605 -379.54605 0.13668824 0.13659431 0.15154722 0.12192319 -379.54605 0 1370100 -379.54605 -379.54605 0.00057104169 0.00055202759 0.00051547763 0.00064561987 -379.54605 0 1370200 -379.54605 -379.54605 8.1425719e-07 -2.7575527e-06 -8.2400492e-06 1.3440373e-05 -379.54605 0 1370300 -379.54605 -379.54605 4.2716887e-09 -2.7551282e-06 2.1070828e-06 6.6086045e-07 -379.54605 0 1370400 -379.54605 -379.54605 2.7736068e-09 3.3123904e-09 -1.4530109e-09 6.4614409e-09 -379.54605 0 1370483 -379.54605 -379.54605 4.655774e-09 -5.8376572e-09 4.307115e-09 1.5497864e-08 -379.54605 0 Loop time of 1.08271 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.545585555 -379.546048384 -379.546048384 Force two-norm initial, final = 0.264076 1.51974e-11 Force max component initial, final = 0.223774 1.3554e-11 Final line search alpha, max atom move = 1 1.3554e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90854 | 0.90854 | 0.90854 | 0.0 | 83.91 Neigh | 0.045677 | 0.045677 | 0.045677 | 0.0 | 4.22 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 2.90 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.09 Other | | 0.09593 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370483 -379.62182 -379.62182 -125.20051 74.202615 -46.177515 -403.62663 -379.62182 0 1370500 -379.62321 -379.62321 -3.8484512 -10.433057 18.667031 -19.779328 -379.62321 0 1370600 -379.62352 -379.62352 -5.4841142 -13.692388 0.16690127 -2.9268563 -379.62352 0 1370700 -379.62353 -379.62353 -1.1159085 -1.3935773 -0.49380763 -1.4603406 -379.62353 0 1370800 -379.62353 -379.62353 -0.63764736 0.78433711 -1.8039855 -0.89329369 -379.62353 0 1370900 -379.62353 -379.62353 -0.099576581 -0.007985443 -0.11136141 -0.17938289 -379.62353 0 1371000 -379.62353 -379.62353 -0.045600436 -0.24217465 -0.1087768 0.21415014 -379.62353 0 1371100 -379.62353 -379.62353 -0.00070034047 -0.00088494805 -0.00053203094 -0.00068404243 -379.62353 0 1371127 -379.62353 -379.62353 0.00047207071 0.00022579692 -0.00033682308 0.0015272383 -379.62353 0 Loop time of 0.828075 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.621819422 -379.623532361 -379.623532361 Force two-norm initial, final = 0.379398 1.41335e-06 Force max component initial, final = 0.352946 1.33552e-06 Final line search alpha, max atom move = 1 1.33552e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67376 | 0.67376 | 0.67376 | 0.0 | 81.37 Neigh | 0.056854 | 0.056854 | 0.056854 | 0.0 | 6.87 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.97 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.07194 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371127 -379.72333 -379.72333 -198.88963 53.139177 -75.972177 -573.83588 -379.72333 0 1371200 -379.72608 -379.72608 19.689945 38.763772 36.724934 -16.418872 -379.72608 0 1371300 -379.72612 -379.72612 -0.41757063 -1.4265115 5.2375272 -5.0637276 -379.72612 0 1371400 -379.72612 -379.72612 -3.8276747 -2.6649307 2.0983521 -10.916446 -379.72612 0 1371500 -379.72612 -379.72612 3.7467314 3.0859621 5.6527193 2.5015127 -379.72612 0 1371600 -379.72612 -379.72612 -0.030093584 0.072087878 -0.056590057 -0.10577857 -379.72612 0 1371700 -379.72612 -379.72612 -0.045166985 -0.047700744 -0.087312874 -0.00048733826 -379.72612 0 1371800 -379.72612 -379.72612 -0.00048421927 -0.0019545228 -0.0020819598 0.0025838248 -379.72612 0 1371900 -379.72612 -379.72612 4.9606337e-06 5.4546191e-06 5.1385725e-06 4.2887095e-06 -379.72612 0 1372000 -379.72612 -379.72612 1.5507524e-08 7.6977903e-08 3.7950173e-08 -6.8405505e-08 -379.72612 0 1372100 -379.72612 -379.72612 1.9051516e-08 1.2666018e-08 2.089938e-08 2.358915e-08 -379.72612 0 1372200 -379.72612 -379.72612 7.8257366e-09 1.1653903e-08 1.1622811e-10 1.1707078e-08 -379.72612 0 1372240 -379.72612 -379.72612 1.2332773e-09 2.2120276e-09 3.5058731e-09 -2.0180689e-09 -379.72612 0 Loop time of 1.34069 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.723329611 -379.72612308 -379.72612308 Force two-norm initial, final = 0.530307 4.69798e-12 Force max component initial, final = 0.501646 3.06383e-12 Final line search alpha, max atom move = 1 3.06383e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 84.26 Neigh | 0.050423 | 0.050423 | 0.050423 | 0.0 | 3.76 Comm | 0.038835 | 0.038835 | 0.038835 | 0.0 | 2.90 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.10 Other | | 0.1201 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1372240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372240 -379.84418 -379.84418 -146.34374 231.41062 -76.784993 -593.65685 -379.84418 0 1372300 -379.84676 -379.84676 -21.971854 -11.894059 -31.50955 -22.511953 -379.84676 0 1372400 -379.84686 -379.84686 19.243176 30.867325 19.114553 7.7476513 -379.84686 0 1372500 -379.84686 -379.84686 -0.018201564 0.88637856 -1.9078934 0.96691014 -379.84686 0 1372600 -379.84687 -379.84687 1.993041 2.596894 2.404102 0.97812713 -379.84687 0 1372700 -379.84687 -379.84687 0.14428998 0.69481941 0.038489172 -0.30043864 -379.84687 0 1372800 -379.84687 -379.84687 0.33293931 0.37917204 0.46314984 0.15649606 -379.84687 0 1372900 -379.84687 -379.84687 0.089288663 0.0056023018 0.15540254 0.10686115 -379.84687 0 1373000 -379.84687 -379.84687 0.00017709949 0.0033094497 -0.0034499051 0.00067175385 -379.84687 0 1373100 -379.84687 -379.84687 -7.5115592e-07 -2.1555348e-06 3.2153521e-06 -3.3132851e-06 -379.84687 0 1373200 -379.84687 -379.84687 7.280357e-09 1.1386281e-08 5.1448641e-09 5.3099259e-09 -379.84687 0 1373235 -379.84687 -379.84687 7.463021e-10 -1.5605863e-09 1.162864e-09 2.6366287e-09 -379.84687 0 Loop time of 1.22003 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.844182202 -379.846866631 -379.846866631 Force two-norm initial, final = 0.582283 4.25348e-12 Force max component initial, final = 0.518797 2.30445e-12 Final line search alpha, max atom move = 1 2.30445e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 83.91 Neigh | 0.050575 | 0.050575 | 0.050575 | 0.0 | 4.15 Comm | 0.035524 | 0.035524 | 0.035524 | 0.0 | 2.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.09 Other | | 0.1089 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1373235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373235 -379.97201 -379.97201 -42.347918 433.5046 -53.073983 -507.47437 -379.97201 0 1373300 -379.97385 -379.97385 -74.056747 -73.093129 -98.147466 -50.929647 -379.97385 0 1373400 -379.97389 -379.97389 1.9872953 1.0320937 2.0948071 2.8349852 -379.97389 0 1373500 -379.97389 -379.97389 -0.0049922084 -0.13770161 0.1609713 -0.038246318 -379.97389 0 1373600 -379.97389 -379.97389 0.006084201 0.004913118 0.0064116241 0.006927861 -379.97389 0 1373700 -379.97389 -379.97389 6.6126309e-07 -5.8366445e-06 -1.5776606e-06 9.3980944e-06 -379.97389 0 1373755 -379.97389 -379.97389 -7.6513695e-09 1.1042578e-08 -1.2395343e-08 -2.1601343e-08 -379.97389 0 Loop time of 0.639148 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.972009132 -379.973887973 -379.973887973 Force two-norm initial, final = 0.600933 7.22697e-11 Force max component initial, final = 0.443371 1.88766e-11 Final line search alpha, max atom move = 1 1.88766e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52787 | 0.52787 | 0.52787 | 0.0 | 82.59 Neigh | 0.035377 | 0.035377 | 0.035377 | 0.0 | 5.54 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 2.94 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.05641 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373755 -380.09427 -380.09427 25.901494 494.5685 -34.31475 -382.54926 -380.09427 0 1373800 -380.0953 -380.0953 -0.76299328 -0.59979536 -5.6712206 3.9820361 -380.0953 0 1373900 -380.09533 -380.09533 -0.21345295 -2.6212438 -0.04774973 2.0286347 -380.09533 0 1374000 -380.09533 -380.09533 -0.72446847 -0.23883101 -0.80733171 -1.1272427 -380.09533 0 1374100 -380.09533 -380.09533 -0.14571941 0.13568592 -0.70853964 0.13569549 -380.09533 0 1374200 -380.09533 -380.09533 -4.651794e-05 0.00059365542 -0.0024179142 0.001684705 -380.09533 0 1374300 -380.09533 -380.09533 -3.4127321e-08 1.7450785e-07 -3.4439758e-07 6.7507767e-08 -380.09533 0 1374400 -380.09533 -380.09533 1.2762825e-08 1.224044e-08 1.9453344e-08 6.594691e-09 -380.09533 0 1374480 -380.09533 -380.09533 -2.4772916e-09 1.7955101e-09 1.0410456e-10 -9.3314895e-09 -380.09533 0 Loop time of 0.888022 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.094273314 -380.095329347 -380.095329347 Force two-norm initial, final = 0.557308 8.77673e-12 Force max component initial, final = 0.432045 8.15357e-12 Final line search alpha, max atom move = 1 8.15357e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73827 | 0.73827 | 0.73827 | 0.0 | 83.14 Neigh | 0.042451 | 0.042451 | 0.042451 | 0.0 | 4.78 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 2.99 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.0798 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374480 -380.20288 -380.20288 38.98532 408.79712 -25.106635 -266.73452 -380.20288 0 1374500 -380.20331 -380.20331 -15.692054 -3.9219494 -26.315947 -16.838267 -380.20331 0 1374600 -380.20335 -380.20335 -2.9385961 -3.0224664 -2.8457442 -2.9475776 -380.20335 0 1374700 -380.20336 -380.20336 -0.59520257 -0.82212557 0.90176174 -1.8652439 -380.20336 0 1374800 -380.20336 -380.20336 -0.17843517 -0.12240492 -0.40047384 -0.012426749 -380.20336 0 1374900 -380.20336 -380.20336 0.024912099 -0.06411987 -0.012267403 0.15112357 -380.20336 0 1375000 -380.20336 -380.20336 7.1985817e-05 0.00069121165 0.00035030419 -0.00082555838 -380.20336 0 1375100 -380.20336 -380.20336 -6.1618009e-07 -7.6353761e-07 -7.1409846e-07 -3.7090419e-07 -380.20336 0 1375200 -380.20336 -380.20336 -4.2454893e-10 9.2276031e-10 1.2599664e-09 -3.4563735e-09 -380.20336 0 1375300 -380.20336 -380.20336 1.5608342e-08 3.8286021e-08 9.246044e-09 -7.0703959e-10 -380.20336 0 1375355 -380.20336 -380.20336 3.2589466e-09 -1.1379838e-09 9.5534201e-10 9.9594817e-09 -380.20336 0 Loop time of 1.01713 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.202877555 -380.203356011 -380.203356011 Force two-norm initial, final = 0.432845 8.8782e-12 Force max component initial, final = 0.357108 8.70171e-12 Final line search alpha, max atom move = 1 8.70171e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86864 | 0.86864 | 0.86864 | 0.0 | 85.40 Neigh | 0.02331 | 0.02331 | 0.02331 | 0.0 | 2.29 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 2.89 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.10 Other | | 0.09454 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375355 -380.29403 -380.29403 33.822758 317.80671 11.648044 -227.98648 -380.29403 0 1375400 -380.29428 -380.29428 19.613341 22.254643 27.090792 9.4945878 -380.29428 0 1375500 -380.29429 -380.29429 -0.22097954 -1.0069064 -1.3607874 1.7047552 -380.29429 0 1375600 -380.29429 -380.29429 -0.034687737 1.1463254 -0.68126487 -0.56912377 -380.29429 0 1375700 -380.29429 -380.29429 -0.83939809 -0.61697044 -0.6850067 -1.2162171 -380.29429 0 1375800 -380.29429 -380.29429 -0.00017245909 -0.0018851518 -0.0015043964 0.0028721709 -380.29429 0 1375900 -380.29429 -380.29429 0.00010177773 6.173382e-05 0.00025238847 -8.7890927e-06 -380.29429 0 1376000 -380.29429 -380.29429 -1.5992787e-05 -5.2089788e-05 -8.7537867e-05 9.1649293e-05 -380.29429 0 1376100 -380.29429 -380.29429 4.79023e-06 4.6068668e-06 5.9483826e-06 3.8154406e-06 -380.29429 0 1376112 -380.29429 -380.29429 1.4870816e-07 4.2244871e-08 7.6330911e-07 -3.5942949e-07 -380.29429 0 Loop time of 0.888333 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.294030857 -380.2942909 -380.2942909 Force two-norm initial, final = 0.344898 7.91167e-10 Force max component initial, final = 0.277623 6.66839e-10 Final line search alpha, max atom move = 1 6.66839e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76676 | 0.76676 | 0.76676 | 0.0 | 86.31 Neigh | 0.012291 | 0.012291 | 0.012291 | 0.0 | 1.38 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 2.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.08305 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376112 -380.3669 -380.3669 7.8114288 212.00212 65.435607 -254.00344 -380.3669 0 1376200 -380.36714 -380.36714 0.30486834 -0.74962094 7.9346494 -6.2704234 -380.36714 0 1376300 -380.36714 -380.36714 0.35453975 -0.1663005 -1.2040239 2.4339436 -380.36714 0 1376400 -380.36714 -380.36714 -0.16851598 0.7531153 0.75665781 -2.015321 -380.36714 0 1376500 -380.36714 -380.36714 -0.12055321 -0.19353403 -0.10052994 -0.067595663 -380.36714 0 1376600 -380.36714 -380.36714 -0.026949736 -0.063951968 -0.10931764 0.092420397 -380.36714 0 1376700 -380.36714 -380.36714 -0.00060698924 7.0397246e-05 -0.00062696606 -0.0012643989 -380.36714 0 1376800 -380.36714 -380.36714 -0.00045409813 -0.0024903145 0.0014425465 -0.0003145264 -380.36714 0 1376900 -380.36714 -380.36714 -1.3387102e-06 -1.239017e-06 -1.5410817e-06 -1.2360321e-06 -380.36714 0 1377000 -380.36714 -380.36714 -7.4850898e-09 1.5324083e-08 -3.6289714e-08 -1.4896383e-09 -380.36714 0 1377007 -380.36714 -380.36714 6.8894869e-08 5.3219782e-08 7.3178772e-08 8.0286054e-08 -380.36714 0 Loop time of 1.03871 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.366897658 -380.367142911 -380.367142911 Force two-norm initial, final = 0.297191 1.06249e-10 Force max component initial, final = 0.221888 7.01457e-11 Final line search alpha, max atom move = 1 7.01457e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88417 | 0.88417 | 0.88417 | 0.0 | 85.12 Neigh | 0.027779 | 0.027779 | 0.027779 | 0.0 | 2.67 Comm | 0.029866 | 0.029866 | 0.029866 | 0.0 | 2.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.10 Other | | 0.09568 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377007 -380.42146 -380.42146 -16.184629 86.77123 125.30824 -260.63336 -380.42146 0 1377100 -380.42171 -380.42171 1.9050963 1.3130316 3.1583409 1.2439164 -380.42171 0 1377200 -380.42171 -380.42171 0.62790181 -1.1044497 1.0096837 1.9784714 -380.42171 0 1377300 -380.42171 -380.42171 0.18607659 0.095014529 -0.22971812 0.69293336 -380.42171 0 1377400 -380.42171 -380.42171 0.43735727 0.68530117 0.2470489 0.37972174 -380.42171 0 1377500 -380.42171 -380.42171 0.0095915297 0.027997632 -0.076963843 0.077740799 -380.42171 0 1377600 -380.42171 -380.42171 0.0025232031 0.0053089261 0.0029149617 -0.00065427838 -380.42171 0 1377700 -380.42171 -380.42171 2.1190595e-05 3.6158882e-05 1.9016774e-05 8.3961309e-06 -380.42171 0 1377800 -380.42171 -380.42171 -9.5067071e-09 6.6459252e-08 -1.1092017e-07 1.59408e-08 -380.42171 0 1377879 -380.42171 -380.42171 1.979035e-09 8.3177687e-09 -9.5432189e-10 -1.4263419e-09 -380.42171 0 Loop time of 0.993955 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.42146233 -380.421710442 -380.421710442 Force two-norm initial, final = 0.266482 7.63148e-12 Force max component initial, final = 0.227675 7.2651e-12 Final line search alpha, max atom move = 1 7.2651e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85293 | 0.85293 | 0.85293 | 0.0 | 85.81 Neigh | 0.019443 | 0.019443 | 0.019443 | 0.0 | 1.96 Comm | 0.028431 | 0.028431 | 0.028431 | 0.0 | 2.86 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.10 Other | | 0.09202 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377879 -380.45697 -380.45697 -20.674161 -34.436088 186.12662 -213.71302 -380.45697 0 1377900 -380.45713 -380.45713 -36.713693 -69.248327 -26.348214 -14.544539 -380.45713 0 1378000 -380.45716 -380.45716 -1.4491569 -1.9296473 -1.1948391 -1.2229844 -380.45716 0 1378100 -380.45716 -380.45716 -0.76344578 -0.76771989 -0.49194908 -1.0306684 -380.45716 0 1378200 -380.45716 -380.45716 -0.45063062 -0.38830649 -0.38996339 -0.573622 -380.45716 0 1378300 -380.45716 -380.45716 -0.035378676 -0.005779548 -0.31451517 0.21415869 -380.45716 0 1378400 -380.45716 -380.45716 -0.0012209772 -0.0018276256 -0.00086858218 -0.00096672377 -380.45716 0 1378500 -380.45716 -380.45716 -6.0132695e-06 -5.6136816e-06 3.4866182e-06 -1.5912745e-05 -380.45716 0 1378530 -380.45716 -380.45716 -4.7607554e-06 6.056591e-08 -1.1509441e-05 -2.8333907e-06 -380.45716 0 Loop time of 0.736383 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.456968887 -380.457155912 -380.457155912 Force two-norm initial, final = 0.251619 1.08623e-08 Force max component initial, final = 0.18668 1.00519e-08 Final line search alpha, max atom move = 1 1.00519e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63721 | 0.63721 | 0.63721 | 0.0 | 86.53 Neigh | 0.0086844 | 0.0086844 | 0.0086844 | 0.0 | 1.18 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 2.81 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.10 Other | | 0.06889 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1378530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378530 -380.47205 -380.47205 -11.554615 -147.19289 240.90482 -128.37578 -380.47205 0 1378600 -380.47216 -380.47216 -4.9769583 2.2307381 -11.602212 -5.5594013 -380.47216 0 1378700 -380.47216 -380.47216 -1.043468 -2.7762029 -0.89337607 0.53917492 -380.47216 0 1378800 -380.47216 -380.47216 -0.81829307 -0.82635954 -1.1505464 -0.47797329 -380.47216 0 1378900 -380.47216 -380.47216 0.28371919 0.58144544 -0.41962105 0.68933319 -380.47216 0 1379000 -380.47216 -380.47216 -0.0020139422 -0.009266327 -0.0092050831 0.012429583 -380.47216 0 1379100 -380.47216 -380.47216 -6.1423172e-05 -5.5228997e-05 -4.2798338e-05 -8.624218e-05 -380.47216 0 1379200 -380.47216 -380.47216 1.0118218e-09 2.9349136e-08 -5.10078e-08 2.469413e-08 -380.47216 0 1379300 -380.47216 -380.47216 3.9046381e-08 1.6786558e-07 7.2402451e-08 -1.2312889e-07 -380.47216 0 1379314 -380.47216 -380.47216 -1.9634185e-08 -2.3803013e-08 -1.3153681e-08 -2.194586e-08 -380.47216 0 Loop time of 0.934342 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.472054901 -380.472158979 -380.472158979 Force two-norm initial, final = 0.272004 3.55617e-11 Force max component initial, final = 0.210424 2.07932e-11 Final line search alpha, max atom move = 1 2.07932e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80512 | 0.80512 | 0.80512 | 0.0 | 86.17 Neigh | 0.013046 | 0.013046 | 0.013046 | 0.0 | 1.40 Comm | 0.026849 | 0.026849 | 0.026849 | 0.0 | 2.87 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.11 Other | | 0.08813 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1379314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379314 -380.46519 -380.46519 5.0357223 -236.73232 277.28287 -25.443381 -380.46519 0 1379400 -380.46525 -380.46525 1.441079 1.5196667 1.3365326 1.4670378 -380.46525 0 1379500 -380.46525 -380.46525 0.057622686 0.4181597 -0.053104099 -0.19218755 -380.46525 0 1379600 -380.46525 -380.46525 0.15596938 0.038514545 0.034133569 0.39526004 -380.46525 0 1379700 -380.46525 -380.46525 -0.0025031453 0.0051723899 -0.010335361 -0.0023464653 -380.46525 0 1379800 -380.46525 -380.46525 -1.3205256e-07 2.9672518e-06 2.5623259e-05 -2.8986669e-05 -380.46525 0 1379900 -380.46525 -380.46525 3.0788921e-08 4.1768904e-08 3.8160679e-08 1.2437181e-08 -380.46525 0 1380000 -380.46525 -380.46525 -3.4774138e-09 -4.3944401e-09 -1.0529171e-09 -4.9848843e-09 -380.46525 0 1380072 -380.46525 -380.46525 3.4575474e-09 2.0782165e-08 -3.9803643e-09 -6.4291582e-09 -380.46525 0 Loop time of 0.861864 on 1 procs for 758 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 = -380.465189155 -380.465252564 -380.465252564 Force two-norm initial, final = 0.319571 1.9961e-11 Force max component initial, final = 0.242194 1.81557e-11 Final line search alpha, max atom move = 1 1.81557e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75133 | 0.75133 | 0.75133 | 0.0 | 87.17 Neigh | 0.0039542 | 0.0039542 | 0.0039542 | 0.0 | 0.46 Comm | 0.024247 | 0.024247 | 0.024247 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.08135 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380072 -380.43522 -380.43522 12.10468 -304.04697 269.76711 70.593894 -380.43522 0 1380100 -380.43529 -380.43529 -0.36048582 0.89200512 -0.91134427 -1.0621183 -380.43529 0 1380200 -380.43529 -380.43529 0.8104192 1.504362 0.89643233 0.030463254 -380.43529 0 1380300 -380.43529 -380.43529 -0.11465669 0.69090561 -0.14861362 -0.88626206 -380.43529 0 1380400 -380.43529 -380.43529 0.047179774 -0.0021808122 0.028658258 0.11506188 -380.43529 0 1380500 -380.43529 -380.43529 3.2301602e-05 -0.00028709514 -0.001208632 0.001592632 -380.43529 0 1380600 -380.43529 -380.43529 4.9380496e-07 3.202872e-07 -1.2406871e-05 1.3567998e-05 -380.43529 0 1380635 -380.43529 -380.43529 -3.8526095e-08 1.0047166e-07 -5.7184266e-07 3.5579271e-07 -380.43529 0 Loop time of 0.661076 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435217697 -380.435288012 -380.435288012 Force two-norm initial, final = 0.3605 1.52428e-09 Force max component initial, final = 0.265571 4.99377e-10 Final line search alpha, max atom move = 1 4.99377e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57465 | 0.57465 | 0.57465 | 0.0 | 86.93 Neigh | 0.005074 | 0.005074 | 0.005074 | 0.0 | 0.77 Comm | 0.018498 | 0.018498 | 0.018498 | 0.0 | 2.80 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.10 Other | | 0.06207 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380635 -380.38295 -380.38295 -9.4914095 -382.21817 199.66274 154.0812 -380.38295 0 1380700 -380.38306 -380.38306 -3.1290246 -8.5163964 -0.91301822 0.042340813 -380.38306 0 1380800 -380.38306 -380.38306 -0.41266184 1.8881049 -1.0186756 -2.1074148 -380.38306 0 1380900 -380.38306 -380.38306 0.067263837 0.254949 0.23543518 -0.28859266 -380.38306 0 1381000 -380.38306 -380.38306 0.0025291725 0.010781019 0.00064596036 -0.0038394623 -380.38306 0 1381100 -380.38306 -380.38306 0.00056668937 0.00048040457 0.00081972385 0.00039993968 -380.38306 0 1381200 -380.38306 -380.38306 1.3977925e-06 1.6307123e-06 1.0618771e-06 1.5007882e-06 -380.38306 0 1381265 -380.38306 -380.38306 -3.0929144e-09 -2.9943719e-09 -7.3835199e-09 1.0991484e-09 -380.38306 0 Loop time of 0.724762 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 = -380.382952208 -380.383060529 -380.383060529 Force two-norm initial, final = 0.40027 8.84901e-12 Force max component initial, final = 0.333853 6.44801e-12 Final line search alpha, max atom move = 1 6.44801e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63198 | 0.63198 | 0.63198 | 0.0 | 87.20 Neigh | 0.0034969 | 0.0034969 | 0.0034969 | 0.0 | 0.48 Comm | 0.020147 | 0.020147 | 0.020147 | 0.0 | 2.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.11 Other | | 0.06825 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381265 -380.44866 -380.44866 -146.74519 -127.4335 168.84726 -481.64932 -380.44866 0 1381300 -380.44936 -380.44936 -5.395108 11.476287 -3.6783162 -23.983295 -380.44936 0 1381400 -380.44945 -380.44945 -9.682006 -5.1859785 -16.674924 -7.1851155 -380.44945 0 1381500 -380.44945 -380.44945 -2.0260907 -4.0270042 -0.97723418 -1.0740337 -380.44945 0 1381600 -380.44945 -380.44945 -0.12319162 0.32145845 0.12994135 -0.82097466 -380.44945 0 1381700 -380.44945 -380.44945 0.012066923 0.020546245 0.016405809 -0.00075128602 -380.44945 0 1381800 -380.44945 -380.44945 0.00088731467 -0.01162516 0.011976031 0.0023110736 -380.44945 0 1381900 -380.44945 -380.44945 0.00055371612 0.000524578 0.0004589141 0.00067765627 -380.44945 0 1382000 -380.44945 -380.44945 -2.6462736e-07 9.9006477e-06 -1.0436818e-05 -2.5771229e-07 -380.44945 0 1382100 -380.44945 -380.44945 2.2553208e-09 1.7960678e-09 8.4227096e-09 -3.4528149e-09 -380.44945 0 1382137 -380.44945 -380.44945 4.1653964e-09 4.763386e-10 3.1258906e-09 8.8939599e-09 -380.44945 0 Loop time of 1.06419 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 = -380.448659925 -380.449449063 -380.449449063 Force two-norm initial, final = 0.467843 8.66691e-12 Force max component initial, final = 0.420698 7.76945e-12 Final line search alpha, max atom move = 1 7.76945e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87348 | 0.87348 | 0.87348 | 0.0 | 82.08 Neigh | 0.0628 | 0.0628 | 0.0628 | 0.0 | 5.90 Comm | 0.032007 | 0.032007 | 0.032007 | 0.0 | 3.01 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.10 Other | | 0.09467 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1382137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382137 -380.38746 -380.38746 -9.4238634 -412.40691 148.59316 235.54215 -380.38746 0 1382200 -380.38764 -380.38764 -1.0184709 2.8331063 -1.5045693 -4.3839496 -380.38764 0 1382300 -380.38764 -380.38764 -1.8692563 -0.09537726 -3.8113474 -1.7010443 -380.38764 0 1382400 -380.38764 -380.38764 0.045747415 0.15797372 -0.019010326 -0.0017211511 -380.38764 0 1382500 -380.38764 -380.38764 0.0025802302 0.001492589 0.0014842987 0.004763803 -380.38764 0 1382600 -380.38764 -380.38764 1.5957675e-07 8.6727999e-07 -2.2299481e-08 -3.6625026e-07 -380.38764 0 1382672 -380.38764 -380.38764 -7.1304861e-08 -9.4240188e-08 -7.0827115e-08 -4.8847279e-08 -380.38764 0 Loop time of 0.624654 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387457207 -380.387641669 -380.387641669 Force two-norm initial, final = 0.435524 1.24503e-10 Force max component initial, final = 0.360182 8.23291e-11 Final line search alpha, max atom move = 1 8.23291e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53242 | 0.53242 | 0.53242 | 0.0 | 85.23 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 2.70 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 2.87 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.05676 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1382672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382672 -380.31134 -380.31134 45.192723 -383.85754 113.85072 405.58498 -380.31134 0 1382700 -380.31183 -380.31183 7.5750404 9.4504894 7.0034825 6.2711492 -380.31183 0 1382800 -380.31187 -380.31187 1.8935018 1.4424166 4.3638494 -0.12576058 -380.31187 0 1382900 -380.31187 -380.31187 0.51400381 2.6510541 0.43711975 -1.5461625 -380.31187 0 1383000 -380.31187 -380.31187 0.50939889 0.43663417 -0.66503569 1.7565982 -380.31187 0 1383100 -380.31188 -380.31188 -0.11680627 -0.047167056 -0.1638236 -0.13942814 -380.31188 0 1383200 -380.31188 -380.31188 -0.0031802559 -0.0084612063 0.0093900484 -0.01046961 -380.31188 0 1383300 -380.31188 -380.31188 -0.0011101295 -0.00060231627 -0.0016593483 -0.0010687239 -380.31188 0 1383400 -380.31188 -380.31188 9.6192958e-07 9.7792968e-07 9.0376794e-07 1.0040911e-06 -380.31188 0 1383492 -380.31188 -380.31188 -1.9823477e-09 -4.9724317e-09 -2.5059283e-09 1.531317e-09 -380.31188 0 Loop time of 0.971675 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.311339433 -380.311875294 -380.311875294 Force two-norm initial, final = 0.502191 6.95476e-12 Force max component initial, final = 0.35422 4.34401e-12 Final line search alpha, max atom move = 1 4.34401e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82997 | 0.82997 | 0.82997 | 0.0 | 85.42 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 2.48 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 2.85 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.09 Other | | 0.08882 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383492 -380.22873 -380.22873 102.37992 -321.66832 95.917504 532.89058 -380.22873 0 1383500 -380.22946 -380.22946 40.95717 17.082598 20.861353 84.927559 -380.22946 0 1383600 -380.22977 -380.22977 -3.5426262 -5.6410702 -3.4098451 -1.5769633 -380.22977 0 1383700 -380.22977 -380.22977 -0.97264694 -3.8828342 -1.7038244 2.6687178 -380.22977 0 1383800 -380.22977 -380.22977 -0.72450175 -0.10141399 -0.13708692 -1.9350044 -380.22977 0 1383900 -380.22977 -380.22977 -0.011454241 -0.11204957 0.11706941 -0.039382569 -380.22977 0 1384000 -380.22977 -380.22977 0.00045165688 0.00041312026 0.00050272297 0.00043912741 -380.22977 0 1384100 -380.22977 -380.22977 4.9912437e-06 -7.9724615e-05 5.5532542e-05 3.9165804e-05 -380.22977 0 1384200 -380.22977 -380.22977 -9.7451932e-09 2.3322193e-07 1.5046853e-07 -4.1292604e-07 -380.22977 0 1384300 -380.22977 -380.22977 2.0917312e-09 2.5618354e-08 -2.8696412e-08 9.3532512e-09 -380.22977 0 1384369 -380.22977 -380.22977 2.4325994e-09 3.3663524e-09 2.750506e-09 1.1809396e-09 -380.22977 0 Loop time of 1.03311 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.228728646 -380.229774943 -380.229774943 Force two-norm initial, final = 0.559501 4.8978e-12 Force max component initial, final = 0.465416 2.94098e-12 Final line search alpha, max atom move = 1 2.94098e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87931 | 0.87931 | 0.87931 | 0.0 | 85.11 Neigh | 0.028351 | 0.028351 | 0.028351 | 0.0 | 2.74 Comm | 0.029684 | 0.029684 | 0.029684 | 0.0 | 2.87 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.10 Other | | 0.09453 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 53 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 : 1384369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384369 -380.14957 -380.14957 151.62262 -204.57067 100.12925 559.3093 -380.14957 0 1384400 -380.15077 -380.15077 -4.8632331 0.16420216 -9.6489438 -5.1049577 -380.15077 0 1384500 -380.15084 -380.15084 0.97332855 0.54446712 1.2564315 1.119087 -380.15084 0 1384600 -380.15084 -380.15084 0.65026399 1.0950803 0.17886587 0.67684576 -380.15084 0 1384700 -380.15084 -380.15084 0.72499284 -0.3500912 1.4471881 1.0778816 -380.15084 0 1384800 -380.15084 -380.15084 -0.0045867302 0.048727254 -0.00044728799 -0.062040157 -380.15084 0 1384900 -380.15084 -380.15084 -0.0018281824 -0.0026820128 -0.00045194111 -0.0023505933 -380.15084 0 1385000 -380.15084 -380.15084 -7.7712043e-07 -1.2490833e-06 -1.9019453e-06 8.1966726e-07 -380.15084 0 1385100 -380.15084 -380.15084 4.2777405e-08 -5.0521573e-07 6.7308864e-07 -3.9540694e-08 -380.15084 0 1385117 -380.15084 -380.15084 -6.3610256e-09 2.5828657e-07 1.5457669e-07 -4.3194634e-07 -380.15084 0 Loop time of 0.88175 on 1 procs for 748 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.149569648 -380.150842769 -380.150842769 Force two-norm initial, final = 0.540334 4.6662e-10 Force max component initial, final = 0.488525 3.77229e-10 Final line search alpha, max atom move = 1 3.77229e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75238 | 0.75238 | 0.75238 | 0.0 | 85.33 Neigh | 0.022301 | 0.022301 | 0.022301 | 0.0 | 2.53 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 2.84 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.09 Other | | 0.08097 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385117 -380.08169 -380.08169 99.496992 -235.30861 91.265688 442.5339 -380.08169 0 1385200 -380.08257 -380.08257 6.5516229 21.64821 -0.28826944 -1.7050719 -380.08257 0 1385300 -380.08257 -380.08257 -1.1902995 -3.3593859 -1.3054928 1.0939802 -380.08257 0 1385400 -380.08257 -380.08257 -0.43440221 -0.47580578 -2.3603911 1.5329903 -380.08257 0 1385500 -380.08257 -380.08257 -0.14869363 -0.19281243 -0.29263378 0.039365327 -380.08257 0 1385600 -380.08257 -380.08257 0.0005555179 0.00036460142 0.00037501306 0.00092693922 -380.08257 0 1385700 -380.08257 -380.08257 -4.1129409e-05 -5.6738104e-05 -4.163899e-05 -2.5011134e-05 -380.08257 0 1385800 -380.08257 -380.08257 4.5136607e-08 3.4367411e-08 4.6597892e-08 5.4444518e-08 -380.08257 0 1385840 -380.08257 -380.08257 -5.9357534e-09 5.4637991e-09 -5.851823e-09 -1.7419236e-08 -380.08257 0 Loop time of 0.882683 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.081688077 -380.082572367 -380.082572367 Force two-norm initial, final = 0.4559 1.97647e-11 Force max component initial, final = 0.386574 1.52146e-11 Final line search alpha, max atom move = 1 1.52146e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74968 | 0.74968 | 0.74968 | 0.0 | 84.93 Neigh | 0.026402 | 0.026402 | 0.026402 | 0.0 | 2.99 Comm | 0.025412 | 0.025412 | 0.025412 | 0.0 | 2.88 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.09 Other | | 0.08024 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1385840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385840 -380.02776 -380.02776 -7.5376884 -341.38307 61.495448 257.27455 -380.02776 0 1385900 -380.02811 -380.02811 -1.2788078 11.746285 -2.5921297 -12.990579 -380.02811 0 1386000 -380.02812 -380.02812 -0.27090661 1.3357211 -3.6354789 1.487038 -380.02812 0 1386100 -380.02812 -380.02812 -0.034836878 -0.018453389 -0.022213936 -0.063843309 -380.02812 0 1386200 -380.02812 -380.02812 -0.00039711025 -0.00037393934 -0.00041585204 -0.00040153937 -380.02812 0 1386300 -380.02812 -380.02812 4.6578771e-10 -7.7827872e-09 2.0388005e-08 -1.1207854e-08 -380.02812 0 1386400 -380.02812 -380.02812 -7.4016085e-09 8.0590033e-09 -1.1864815e-08 -1.8399013e-08 -380.02812 0 1386411 -380.02812 -380.02812 -2.3810283e-09 9.9058378e-10 5.5792958e-10 -8.6915983e-09 -380.02812 0 Loop time of 0.706243 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.027763029 -380.028116028 -380.028116028 Force two-norm initial, final = 0.382203 8.55721e-12 Force max component initial, final = 0.298237 7.59207e-12 Final line search alpha, max atom move = 1 7.59207e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59934 | 0.59934 | 0.59934 | 0.0 | 84.86 Neigh | 0.021651 | 0.021651 | 0.021651 | 0.0 | 3.07 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.87 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.06418 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386411 -379.99102 -379.99102 -40.447397 -265.0196 24.368626 119.30878 -379.99102 0 1386500 -379.99111 -379.99111 0.63098966 -0.49822387 3.279848 -0.88865516 -379.99111 0 1386600 -379.99111 -379.99111 -0.029655327 -0.015792102 -0.038424734 -0.034749144 -379.99111 0 1386625 -379.99111 -379.99111 -0.0027105323 0.002084635 -0.0016831162 -0.0085331158 -379.99111 0 Loop time of 0.272708 on 1 procs for 214 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.991015981 -379.991111778 -379.991111778 Force two-norm initial, final = 0.25657 1.36335e-05 Force max component initial, final = 0.231526 7.45393e-06 Final line search alpha, max atom move = 1 7.45393e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2277 | 0.2277 | 0.2277 | 0.0 | 83.50 Neigh | 0.012127 | 0.012127 | 0.012127 | 0.0 | 4.45 Comm | 0.0080528 | 0.0080528 | 0.0080528 | 0.0 | 2.95 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.10 Other | | 0.0245 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1386625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386625 -379.97565 -379.97565 -29.784907 -86.241718 -13.964498 10.851495 -379.97565 0 1386700 -379.97566 -379.97566 0.23703438 -2.5664383 0.17165666 3.1058848 -379.97566 0 1386800 -379.97566 -379.97566 -0.45899137 -0.82972317 -0.42760896 -0.11964199 -379.97566 0 1386900 -379.97566 -379.97566 -0.37852835 -0.15223397 -0.28401808 -0.699333 -379.97566 0 1387000 -379.97566 -379.97566 -0.0042058307 -0.016788183 -0.074975078 0.079145769 -379.97566 0 1387100 -379.97566 -379.97566 -1.6536368e-06 -1.9197251e-05 2.6248142e-05 -1.2011802e-05 -379.97566 0 1387164 -379.97566 -379.97566 -1.9890749e-06 -2.9464467e-06 -1.0588117e-06 -1.9619664e-06 -379.97566 0 Loop time of 0.647137 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 = -379.975653937 -379.975661474 -379.975661474 Force two-norm initial, final = 0.0773204 3.24467e-09 Force max component initial, final = 0.0753407 2.57408e-09 Final line search alpha, max atom move = 1 2.57408e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5634 | 0.5634 | 0.5634 | 0.0 | 87.06 Neigh | 0.0048606 | 0.0048606 | 0.0048606 | 0.0 | 0.75 Comm | 0.018163 | 0.018163 | 0.018163 | 0.0 | 2.81 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.10 Other | | 0.06 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387164 -379.98356 -379.98356 -13.407225 104.12286 -50.554083 -93.79045 -379.98356 0 1387200 -379.98362 -379.98362 -1.9506047 -1.3741323 1.5342617 -6.0119434 -379.98362 0 1387300 -379.98363 -379.98363 1.2755337 3.5357354 0.86243998 -0.57157432 -379.98363 0 1387400 -379.98363 -379.98363 -0.015467393 -1.4999503 0.99479719 0.45875092 -379.98363 0 1387500 -379.98363 -379.98363 -0.090590448 0.51084123 -0.47092159 -0.31169099 -379.98363 0 1387600 -379.98363 -379.98363 -0.0079479962 -0.057296923 -0.039172047 0.072624982 -379.98363 0 1387700 -379.98363 -379.98363 0.0034010667 0.012510231 0.0082654603 -0.010572491 -379.98363 0 1387800 -379.98363 -379.98363 -0.00039158754 -0.00033418689 -0.00034077062 -0.0004998051 -379.98363 0 1387900 -379.98363 -379.98363 -5.7504485e-06 -8.1356062e-05 -5.382638e-05 0.0001179311 -379.98363 0 1388000 -379.98363 -379.98363 -1.9832096e-08 6.8833742e-08 -1.0045654e-08 -1.1828438e-07 -379.98363 0 1388011 -379.98363 -379.98363 3.3949498e-08 4.3346202e-08 4.3123657e-08 1.5378634e-08 -379.98363 0 Loop time of 1.01968 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.983558898 -379.983628787 -379.983628787 Force two-norm initial, final = 0.132924 5.52493e-11 Force max component initial, final = 0.0909597 3.78633e-11 Final line search alpha, max atom move = 1 3.78633e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8826 | 0.8826 | 0.8826 | 0.0 | 86.56 Neigh | 0.014998 | 0.014998 | 0.014998 | 0.0 | 1.47 Comm | 0.02833 | 0.02833 | 0.02833 | 0.0 | 2.78 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.11 Other | | 0.09247 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388011 -380.01387 -380.01387 -25.78327 217.37633 -82.083676 -212.64247 -380.01387 0 1388100 -380.01418 -380.01418 -0.61483462 5.2195001 -3.7744634 -3.2895406 -380.01418 0 1388200 -380.01419 -380.01419 -1.6967218 -1.038421 -2.79101 -1.2607343 -380.01419 0 1388300 -380.01419 -380.01419 0.30531415 0.81055855 -0.23524448 0.34062839 -380.01419 0 1388400 -380.01419 -380.01419 -0.091795164 -0.21827825 0.30103391 -0.35814116 -380.01419 0 1388500 -380.01419 -380.01419 -0.041621442 -0.16226269 -0.075010706 0.11240907 -380.01419 0 1388600 -380.01419 -380.01419 9.838939e-05 0.00020473361 8.607256e-05 4.362002e-06 -380.01419 0 1388700 -380.01419 -380.01419 -2.7301746e-05 2.2995087e-05 -0.00012212567 1.7225346e-05 -380.01419 0 1388800 -380.01419 -380.01419 -5.691479e-08 -5.0995929e-09 -3.6068819e-08 -1.2957596e-07 -380.01419 0 1388900 -380.01419 -380.01419 3.1363809e-08 5.4156932e-08 2.3983337e-08 1.5951158e-08 -380.01419 0 1389000 -380.01419 -380.01419 -2.2594548e-08 -1.4619168e-08 -2.9801235e-08 -2.336324e-08 -380.01419 0 1389048 -380.01419 -380.01419 -8.5082975e-09 1.3982501e-09 -2.2810992e-08 -4.1121503e-09 -380.01419 0 Loop time of 1.25848 on 1 procs for 1037 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.013869939 -380.014188279 -380.014188279 Force two-norm initial, final = 0.280737 2.26924e-11 Force max component initial, final = 0.189891 1.99265e-11 Final line search alpha, max atom move = 1 1.99265e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.083 | 1.083 | 1.083 | 0.0 | 86.06 Neigh | 0.02409 | 0.02409 | 0.02409 | 0.0 | 1.91 Comm | 0.035205 | 0.035205 | 0.035205 | 0.0 | 2.80 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.10 Other | | 0.1147 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389048 -380.06494 -380.06494 -100.38789 161.54438 -103.37313 -359.33493 -380.06494 0 1389100 -380.06572 -380.06572 -10.604086 5.8416976 -49.359389 11.705434 -380.06572 0 1389200 -380.06579 -380.06579 3.4914985 -6.1673013 0.31130133 16.330495 -380.06579 0 1389300 -380.0658 -380.0658 4.7243282 4.5137587 5.9900882 3.6691379 -380.0658 0 1389400 -380.0658 -380.0658 0.055329204 -0.03043818 -0.044868767 0.24129456 -380.0658 0 1389500 -380.0658 -380.0658 0.16833751 0.17513055 0.3019459 0.027936069 -380.0658 0 1389600 -380.0658 -380.0658 0.0099478561 0.064426927 -0.0013942618 -0.033189097 -380.0658 0 1389700 -380.0658 -380.0658 -0.01715253 0.0042642277 -0.014901249 -0.040820568 -380.0658 0 1389738 -380.0658 -380.0658 -0.015071487 -0.030641822 -0.052538166 0.037965529 -380.0658 0 Loop time of 0.937481 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 = -380.064943814 -380.065796406 -380.065796406 Force two-norm initial, final = 0.367067 6.34179e-05 Force max component initial, final = 0.313884 4.58867e-05 Final line search alpha, max atom move = 1 4.58867e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73879 | 0.73879 | 0.73879 | 0.0 | 78.81 Neigh | 0.089583 | 0.089583 | 0.089583 | 0.0 | 9.56 Comm | 0.029376 | 0.029376 | 0.029376 | 0.0 | 3.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.09 Other | | 0.07875 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1389738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389738 -380.13483 -380.13483 -131.06065 161.75543 -109.64893 -445.28844 -380.13483 0 1389800 -380.13602 -380.13602 -10.316514 -56.374053 -14.511277 39.935788 -380.13602 0 1389900 -380.13605 -380.13605 -0.043726701 0.56930665 0.64554386 -1.3460306 -380.13605 0 1390000 -380.13605 -380.13605 0.27882512 0.5550156 0.45750387 -0.17604411 -380.13605 0 1390100 -380.13605 -380.13605 -0.16594815 -0.93824052 0.35760952 0.082786541 -380.13605 0 1390200 -380.13605 -380.13605 0.0059597718 -0.041514647 0.024135546 0.035258417 -380.13605 0 1390300 -380.13605 -380.13605 3.6369541e-05 1.4732911e-05 1.0906158e-05 8.3469556e-05 -380.13605 0 1390400 -380.13605 -380.13605 2.7810028e-06 1.2315585e-05 -3.3401232e-06 -6.3245328e-07 -380.13605 0 1390500 -380.13605 -380.13605 4.024188e-07 9.78425e-07 -9.7195157e-08 3.2602657e-07 -380.13605 0 1390597 -380.13605 -380.13605 1.8595478e-09 1.9026917e-09 7.6776928e-10 2.9081823e-09 -380.13605 0 Loop time of 1.0688 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.134828712 -380.136053196 -380.136053196 Force two-norm initial, final = 0.438258 3.45224e-12 Force max component initial, final = 0.388911 2.54025e-12 Final line search alpha, max atom move = 1 2.54025e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90016 | 0.90016 | 0.90016 | 0.0 | 84.22 Neigh | 0.040847 | 0.040847 | 0.040847 | 0.0 | 3.82 Comm | 0.030952 | 0.030952 | 0.030952 | 0.0 | 2.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.09 Other | | 0.09563 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390597 -380.21582 -380.21582 -53.461387 336.38367 -108.28712 -388.48071 -380.21582 0 1390600 -380.21593 -380.21593 -1.3393076 -119.49702 178.03181 -62.552713 -380.21593 0 1390700 -380.21671 -380.21671 3.3230832 9.5582045 9.9191369 -9.5080918 -380.21671 0 1390800 -380.21671 -380.21671 -5.8779878 -3.3616135 -4.1006622 -10.171688 -380.21671 0 1390900 -380.21672 -380.21672 -0.019853803 0.18430146 1.0045168 -1.2483797 -380.21672 0 1391000 -380.21672 -380.21672 0.86685916 0.68757677 0.21956033 1.6934404 -380.21672 0 1391100 -380.21672 -380.21672 0.1381268 0.13206443 0.12200511 0.16031085 -380.21672 0 1391200 -380.21672 -380.21672 -0.00031571171 0.00093872495 0.00092076552 -0.0028066256 -380.21672 0 1391300 -380.21672 -380.21672 0.0020091296 0.00065274622 0.0018073864 0.0035672561 -380.21672 0 1391400 -380.21672 -380.21672 6.1126232e-07 1.7200593e-06 -5.4192547e-07 6.5565316e-07 -380.21672 0 1391485 -380.21672 -380.21672 1.2781719e-09 -7.2301589e-09 3.889384e-09 7.1752905e-09 -380.21672 0 Loop time of 1.10756 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215822812 -380.216716328 -380.216716328 Force two-norm initial, final = 0.467822 1.74962e-11 Force max component initial, final = 0.339237 6.31159e-12 Final line search alpha, max atom move = 1 6.31159e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92981 | 0.92981 | 0.92981 | 0.0 | 83.95 Neigh | 0.046744 | 0.046744 | 0.046744 | 0.0 | 4.22 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 2.88 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.09784 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1391485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391485 -380.29609 -380.29609 29.864176 457.64333 -129.53491 -238.51589 -380.29609 0 1391500 -380.29639 -380.29639 44.192478 -28.067963 130.87546 29.769935 -380.29639 0 1391600 -380.29645 -380.29645 4.4186937 3.4850605 7.8274365 1.943584 -380.29645 0 1391700 -380.29645 -380.29645 0.76801884 1.2208114 0.089820514 0.99342458 -380.29645 0 1391800 -380.29645 -380.29645 0.17825541 0.12366271 0.20368494 0.20741858 -380.29645 0 1391900 -380.29645 -380.29645 -0.033876346 0.046669892 -0.0021683743 -0.14613056 -380.29645 0 1392000 -380.29645 -380.29645 -0.0036570565 -0.0020076927 -0.0052651231 -0.0036983536 -380.29645 0 1392100 -380.29645 -380.29645 -1.7697588e-05 -4.5510066e-05 7.4374831e-06 -1.5020182e-05 -380.29645 0 1392200 -380.29645 -380.29645 1.3122122e-06 1.2823828e-06 1.87988e-06 7.7437383e-07 -380.29645 0 1392300 -380.29645 -380.29645 -3.9623488e-08 -1.9164981e-08 -6.997796e-08 -2.9727523e-08 -380.29645 0 1392400 -380.29645 -380.29645 -2.7455139e-09 2.1379473e-09 -6.4143748e-09 -3.9601141e-09 -380.29645 0 1392405 -380.29645 -380.29645 3.2631633e-09 3.6729286e-09 2.2335518e-10 5.8932061e-09 -380.29645 0 Loop time of 1.13723 on 1 procs for 920 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.29608843 -380.296449381 -380.296449381 Force two-norm initial, final = 0.467806 9.9058e-12 Force max component initial, final = 0.399596 5.14656e-12 Final line search alpha, max atom move = 1 5.14656e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98173 | 0.98173 | 0.98173 | 0.0 | 86.33 Neigh | 0.019532 | 0.019532 | 0.019532 | 0.0 | 1.72 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 2.76 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.10 Other | | 0.1033 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392405 -380.36547 -380.36547 94.678342 514.54856 -164.75087 -65.762667 -380.36547 0 1392500 -380.36559 -380.36559 -0.76062961 -2.082069 -2.1075489 1.9077291 -380.36559 0 1392600 -380.36559 -380.36559 2.5286417 1.4557872 3.3388384 2.7912994 -380.36559 0 1392700 -380.36559 -380.36559 -0.016966534 -0.17639226 0.0081958083 0.11729685 -380.36559 0 1392800 -380.36559 -380.36559 0.00027858155 -0.0012254432 -0.0036871537 0.0057483415 -380.36559 0 1392884 -380.36559 -380.36559 3.6752913e-06 5.4881692e-05 -5.8561009e-05 1.470519e-05 -380.36559 0 Loop time of 0.565518 on 1 procs for 479 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.365473334 -380.365588253 -380.365588253 Force two-norm initial, final = 0.475461 7.67225e-08 Force max component initial, final = 0.449283 5.11463e-08 Final line search alpha, max atom move = 1 5.11463e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4909 | 0.4909 | 0.4909 | 0.0 | 86.81 Neigh | 0.0073478 | 0.0073478 | 0.0073478 | 0.0 | 1.30 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 2.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.05105 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1392884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392884 -380.417 -380.417 128.81042 535.10687 -205.99896 57.323359 -380.417 0 1392900 -380.41712 -380.41712 -12.550368 -10.700708 8.4026382 -35.353033 -380.41712 0 1393000 -380.41713 -380.41713 0.13939182 -0.070964137 -0.089619247 0.57875884 -380.41713 0 1393100 -380.41713 -380.41713 0.62515767 0.65559924 0.73042962 0.48944414 -380.41713 0 1393200 -380.41713 -380.41713 0.056692593 0.22552342 0.11244326 -0.1678889 -380.41713 0 1393300 -380.41713 -380.41713 0.063662351 0.17507957 0.09418654 -0.078279059 -380.41713 0 1393400 -380.41713 -380.41713 0.0012402415 0.022161728 -0.021965373 0.0035243693 -380.41713 0 1393500 -380.41713 -380.41713 0.0036492123 0.0041471293 0.0026192682 0.0041812394 -380.41713 0 1393546 -380.41713 -380.41713 3.4623597e-05 -0.00090235184 0.00053193109 0.00047429154 -380.41713 0 Loop time of 0.797925 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41699787 -380.417126684 -380.417126684 Force two-norm initial, final = 0.503593 1.0751e-06 Force max component initial, final = 0.467262 7.87751e-07 Final line search alpha, max atom move = 1 7.87751e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69267 | 0.69267 | 0.69267 | 0.0 | 86.81 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 1.29 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 2.73 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.07226 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1393546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393546 -380.44663 -380.44663 102.09439 459.90944 -270.01608 116.3898 -380.44663 0 1393600 -380.44679 -380.44679 6.4534013 13.386132 0.6473394 5.3267324 -380.44679 0 1393700 -380.44679 -380.44679 0.024052952 -0.56481444 0.93557497 -0.29860167 -380.44679 0 1393800 -380.44679 -380.44679 -0.026579994 0.023474228 -0.052288216 -0.050925993 -380.44679 0 1393900 -380.44679 -380.44679 -5.5452179e-08 1.7802184e-05 3.1425884e-05 -4.9394425e-05 -380.44679 0 1394000 -380.44679 -380.44679 -5.9022759e-08 -1.4208686e-07 -2.9728021e-08 -5.2533998e-09 -380.44679 0 1394056 -380.44679 -380.44679 -1.495773e-09 -2.7040698e-09 -1.4250031e-09 -3.5824599e-10 -380.44679 0 Loop time of 0.631749 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.446633754 -380.446788074 -380.446788074 Force two-norm initial, final = 0.477432 4.7008e-12 Force max component initial, final = 0.401635 2.36093e-12 Final line search alpha, max atom move = 1 2.36093e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54482 | 0.54482 | 0.54482 | 0.0 | 86.24 Neigh | 0.011449 | 0.011449 | 0.011449 | 0.0 | 1.81 Comm | 0.01733 | 0.01733 | 0.01733 | 0.0 | 2.74 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.05737 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394056 -380.45271 -380.45271 64.308278 348.86143 -296.81946 140.88286 -380.45271 0 1394100 -380.45285 -380.45285 3.0907275 15.917531 -12.744343 6.0989948 -380.45285 0 1394200 -380.45286 -380.45286 3.1982036 1.5197406 7.2184352 0.8564349 -380.45286 0 1394300 -380.45286 -380.45286 -0.91852435 -0.37794863 -0.41290582 -1.9647186 -380.45286 0 1394400 -380.45286 -380.45286 -0.83525029 -0.70462541 -1.0894986 -0.7116269 -380.45286 0 1394500 -380.45286 -380.45286 0.0033224088 0.0031873198 0.0030852033 0.0036947034 -380.45286 0 1394600 -380.45286 -380.45286 2.8572516e-05 0.00010759916 1.8220778e-05 -4.0102388e-05 -380.45286 0 1394700 -380.45286 -380.45286 -1.9144533e-06 -2.0869686e-06 9.4523825e-07 -4.6016296e-06 -380.45286 0 1394775 -380.45286 -380.45286 -1.8047547e-09 6.8629566e-09 -3.0015381e-09 -9.2756828e-09 -380.45286 0 Loop time of 0.859059 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452708262 -380.452864838 -380.452864838 Force two-norm initial, final = 0.419466 2.69963e-11 Force max component initial, final = 0.304682 8.10091e-12 Final line search alpha, max atom move = 1 8.10091e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73388 | 0.73388 | 0.73388 | 0.0 | 85.43 Neigh | 0.023681 | 0.023681 | 0.023681 | 0.0 | 2.76 Comm | 0.024159 | 0.024159 | 0.024159 | 0.0 | 2.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.09 Other | | 0.07636 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394775 -380.43604 -380.43604 42.201508 228.52078 -269.58567 167.66941 -380.43604 0 1394800 -380.4362 -380.4362 4.7250907 0.60460247 3.3778188 10.192851 -380.4362 0 1394900 -380.43621 -380.43621 0.30924847 -1.2528852 1.2922009 0.88842976 -380.43621 0 1395000 -380.43621 -380.43621 0.31331506 0.86011985 0.65300245 -0.57317712 -380.43621 0 1395100 -380.43621 -380.43621 -0.14469494 -0.17823611 0.049115473 -0.30496418 -380.43621 0 1395200 -380.43621 -380.43621 -0.004782848 -0.01086956 -0.00044684599 -0.0030321377 -380.43621 0 1395235 -380.43621 -380.43621 4.4994931e-05 -0.00057070526 -0.00023399628 0.00093968633 -380.43621 0 Loop time of 0.555772 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.436040831 -380.436211084 -380.436211084 Force two-norm initial, final = 0.34317 9.84001e-07 Force max component initial, final = 0.23546 8.20691e-07 Final line search alpha, max atom move = 1 8.20691e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47652 | 0.47652 | 0.47652 | 0.0 | 85.74 Neigh | 0.01294 | 0.01294 | 0.01294 | 0.0 | 2.33 Comm | 0.015577 | 0.015577 | 0.015577 | 0.0 | 2.80 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.05002 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1395235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395235 -380.39849 -380.39849 31.337748 102.84681 -214.17521 205.34164 -380.39849 0 1395300 -380.39868 -380.39868 6.4400994 0.90018477 9.4655684 8.9545451 -380.39868 0 1395400 -380.39869 -380.39869 -1.3132043 -2.8265515 -1.2952794 0.182218 -380.39869 0 1395500 -380.39869 -380.39869 0.38861515 0.22497427 0.49036333 0.45050784 -380.39869 0 1395600 -380.39869 -380.39869 0.065154006 0.068290262 0.043246891 0.083924863 -380.39869 0 1395700 -380.39869 -380.39869 -6.9295958e-06 -9.7096858e-06 1.5758573e-06 -1.2654959e-05 -380.39869 0 1395800 -380.39869 -380.39869 -8.5308328e-10 -1.2916866e-07 -1.3843407e-08 1.4045282e-07 -380.39869 0 1395877 -380.39869 -380.39869 3.8778288e-08 2.5542952e-08 1.3208624e-08 7.7583287e-08 -380.39869 0 Loop time of 0.771396 on 1 procs for 642 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 = -380.398489956 -380.39869377 -380.39869377 Force two-norm initial, final = 0.276959 7.24293e-11 Force max component initial, final = 0.187074 6.77602e-11 Final line search alpha, max atom move = 1 6.77602e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65331 | 0.65331 | 0.65331 | 0.0 | 84.69 Neigh | 0.027078 | 0.027078 | 0.027078 | 0.0 | 3.51 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.83 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.06833 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395877 -380.34201 -380.34201 20.884492 -24.097972 -148.37037 235.12181 -380.34201 0 1395900 -380.34222 -380.34222 -62.594942 -122.41018 -70.263736 4.889091 -380.34222 0 1396000 -380.34224 -380.34224 1.3812811 2.3246119 2.0307521 -0.21152079 -380.34224 0 1396100 -380.34224 -380.34224 0.024569994 0.22496621 -0.12116414 -0.030092084 -380.34224 0 1396200 -380.34224 -380.34224 0.023374297 -0.028582912 0.016666127 0.082039676 -380.34224 0 1396300 -380.34224 -380.34224 -0.00019641198 0.0090514764 -0.0096267026 -1.4009805e-05 -380.34224 0 1396400 -380.34224 -380.34224 -2.8406782e-06 -2.6488894e-06 -6.9196713e-07 -5.1811781e-06 -380.34224 0 1396500 -380.34224 -380.34224 3.4776305e-11 -1.7932548e-08 6.0953081e-09 1.1941569e-08 -380.34224 0 1396534 -380.34224 -380.34224 -8.2742316e-10 -7.44982e-09 1.428285e-09 3.5392655e-09 -380.34224 0 Loop time of 0.819979 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.342012468 -380.342243377 -380.342243377 Force two-norm initial, final = 0.247582 9.5454e-12 Force max component initial, final = 0.20538 6.50787e-12 Final line search alpha, max atom move = 1 6.50787e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69864 | 0.69864 | 0.69864 | 0.0 | 85.20 Neigh | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.77 Comm | 0.02317 | 0.02317 | 0.02317 | 0.0 | 2.83 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.09 Other | | 0.07454 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396534 -380.26813 -380.26813 7.0158137 -147.29008 -85.609893 253.94741 -380.26813 0 1396600 -380.26838 -380.26838 9.8478984 6.5242341 2.7376079 20.281853 -380.26838 0 1396700 -380.26839 -380.26839 4.6340416 0.48561326 7.1684852 6.2480264 -380.26839 0 1396800 -380.26839 -380.26839 -0.098004626 -0.1392221 -1.0076092 0.85281746 -380.26839 0 1396900 -380.26839 -380.26839 0.098469069 -0.21781652 0.27801124 0.23521249 -380.26839 0 1397000 -380.26839 -380.26839 -0.00020689773 0.00213319 -0.0047342508 0.0019803676 -380.26839 0 1397100 -380.26839 -380.26839 -1.1474441e-05 -8.9302283e-06 -1.55112e-05 -9.9818954e-06 -380.26839 0 1397200 -380.26839 -380.26839 -2.3509352e-07 -3.690916e-07 3.9545171e-08 -3.7573413e-07 -380.26839 0 1397285 -380.26839 -380.26839 -2.3079528e-10 -3.4754922e-10 -1.4927699e-09 1.1479332e-09 -380.26839 0 Loop time of 0.926177 on 1 procs for 751 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.268127972 -380.26839017 -380.26839017 Force two-norm initial, final = 0.271567 3.71643e-12 Force max component initial, final = 0.221833 1.30405e-12 Final line search alpha, max atom move = 1 1.30405e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77186 | 0.77186 | 0.77186 | 0.0 | 83.34 Neigh | 0.046561 | 0.046561 | 0.046561 | 0.0 | 5.03 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 2.89 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.07997 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1397285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397285 -380.1778 -380.1778 4.2711642 -244.90166 -33.552156 291.26731 -380.1778 0 1397300 -380.17814 -380.17814 64.851688 69.577889 118.03272 6.9444517 -380.17814 0 1397400 -380.17819 -380.17819 -0.053516715 -0.78823671 0.7396016 -0.11191504 -380.17819 0 1397500 -380.17819 -380.17819 0.0017448085 -0.00091042984 -0.0064651268 0.012609982 -380.17819 0 1397600 -380.17819 -380.17819 0.0036694958 0.0022305867 0.0053787429 0.0033991578 -380.17819 0 1397700 -380.17819 -380.17819 6.2014247e-10 2.6402406e-07 -2.4675194e-07 -1.5411687e-08 -380.17819 0 1397800 -380.17819 -380.17819 -9.6771567e-09 -9.7830579e-09 -1.1456419e-08 -7.7919936e-09 -380.17819 0 1397838 -380.17819 -380.17819 2.682881e-09 4.0065779e-09 2.1517012e-10 3.826895e-09 -380.17819 0 Loop time of 0.699565 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.177800854 -380.178190143 -380.178190143 Force two-norm initial, final = 0.339721 8.97582e-12 Force max component initial, final = 0.25444 3.50068e-12 Final line search alpha, max atom move = 1 3.50068e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59464 | 0.59464 | 0.59464 | 0.0 | 85.00 Neigh | 0.021493 | 0.021493 | 0.021493 | 0.0 | 3.07 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 2.81 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.10 Other | | 0.06291 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397838 -380.07236 -380.07236 3.684373 -347.11214 -3.2017996 361.36705 -380.07236 0 1397900 -380.07308 -380.07308 -2.1089833 7.254225 -7.6721733 -5.9090017 -380.07308 0 1398000 -380.07309 -380.07309 0.48328345 0.45831493 0.81844833 0.17308708 -380.07309 0 1398100 -380.07309 -380.07309 0.09183351 0.057316482 0.10376511 0.11441893 -380.07309 0 1398200 -380.07309 -380.07309 -0.0059212425 -0.006134199 -0.005044922 -0.0065846066 -380.07309 0 1398300 -380.07309 -380.07309 1.4254236e-07 3.0578465e-07 2.6128832e-07 -1.3944588e-07 -380.07309 0 1398400 -380.07309 -380.07309 -1.7778267e-09 -5.3966651e-08 8.5877792e-09 4.0045392e-08 -380.07309 0 1398455 -380.07309 -380.07309 4.3409167e-09 -1.3927018e-09 1.1692272e-08 2.72318e-09 -380.07309 0 Loop time of 0.76123 on 1 procs for 617 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 = -380.072357775 -380.073087532 -380.073087532 Force two-norm initial, final = 0.447054 1.27677e-11 Force max component initial, final = 0.315682 1.02136e-11 Final line search alpha, max atom move = 1 1.02136e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64953 | 0.64953 | 0.64953 | 0.0 | 85.33 Neigh | 0.021778 | 0.021778 | 0.021778 | 0.0 | 2.86 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 2.77 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.068 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398455 -379.95458 -379.95458 0.95092998 -445.29759 11.730067 436.42031 -379.95458 0 1398500 -379.9558 -379.9558 7.2222642 55.960437 10.850394 -45.144039 -379.9558 0 1398600 -379.95585 -379.95585 0.65750908 1.2470915 1.7436025 -1.0181668 -379.95585 0 1398700 -379.95585 -379.95585 0.042653896 0.033541433 0.034288621 0.060131635 -379.95585 0 1398800 -379.95585 -379.95585 0.0043480199 0.019670372 0.02867299 -0.035299302 -379.95585 0 1398900 -379.95585 -379.95585 3.3095205e-07 5.6518142e-07 4.1474355e-07 1.2931195e-08 -379.95585 0 1398958 -379.95585 -379.95585 3.6579757e-08 1.9549461e-08 5.6930409e-08 3.3259399e-08 -379.95585 0 Loop time of 0.639186 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.954582834 -379.955846084 -379.955846084 Force two-norm initial, final = 0.558133 6.16684e-11 Force max component initial, final = 0.389011 4.97306e-11 Final line search alpha, max atom move = 1 4.97306e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53401 | 0.53401 | 0.53401 | 0.0 | 83.54 Neigh | 0.029768 | 0.029768 | 0.029768 | 0.0 | 4.66 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 2.90 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05619 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398958 -379.83056 -379.83056 44.954502 -411.93243 51.056776 495.73917 -379.83056 0 1399000 -379.83234 -379.83234 11.430806 36.54215 17.638233 -19.887966 -379.83234 0 1399100 -379.83238 -379.83238 -1.0680013 2.6594687 -4.9330072 -0.93046547 -379.83238 0 1399200 -379.83238 -379.83238 0.33746437 -2.3032354 6.953678 -3.6380494 -379.83238 0 1399300 -379.83238 -379.83238 0.00021331804 -0.077238495 -0.017195808 0.095074257 -379.83238 0 1399400 -379.83238 -379.83238 -1.6687558e-07 0.00027652051 8.7273132e-05 -0.00036429427 -379.83238 0 1399432 -379.83238 -379.83238 1.1255111e-05 8.6498631e-06 1.4089676e-05 1.1025794e-05 -379.83238 0 Loop time of 0.581544 on 1 procs for 474 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 = -379.830558385 -379.832384577 -379.832384577 Force two-norm initial, final = 0.583535 2.25984e-08 Force max component initial, final = 0.433091 1.23088e-08 Final line search alpha, max atom move = 1 1.23088e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48894 | 0.48894 | 0.48894 | 0.0 | 84.08 Neigh | 0.024691 | 0.024691 | 0.024691 | 0.0 | 4.25 Comm | 0.016656 | 0.016656 | 0.016656 | 0.0 | 2.86 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.10 Other | | 0.05059 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399432 -379.70964 -379.70964 120.20159 -276.32935 99.978215 536.95592 -379.70964 0 1399500 -379.7119 -379.7119 -5.9270813 -1.1227741 -13.987958 -2.6705115 -379.7119 0 1399600 -379.71193 -379.71193 -0.079044 0.48786082 -0.16862437 -0.55636845 -379.71193 0 1399700 -379.71193 -379.71193 0.12929126 0.0081557393 0.12929229 0.25042573 -379.71193 0 1399800 -379.71193 -379.71193 0.065538056 0.0081022094 0.11188597 0.076625994 -379.71193 0 1399900 -379.71193 -379.71193 1.8255259e-06 2.2876029e-07 -2.920067e-06 8.1678845e-06 -379.71193 0 1400000 -379.71193 -379.71193 -3.9060106e-09 1.137084e-08 -3.7231527e-09 -1.9365719e-08 -379.71193 0 1400003 -379.71193 -379.71193 -7.9120175e-09 -1.2262238e-08 1.1741561e-09 -1.2647971e-08 -379.71193 0 Loop time of 0.717763 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.709644418 -379.711925942 -379.711925942 Force two-norm initial, final = 0.558507 2.19279e-11 Force max component initial, final = 0.469141 1.10496e-11 Final line search alpha, max atom move = 1 1.10496e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5954 | 0.5954 | 0.5954 | 0.0 | 82.95 Neigh | 0.038482 | 0.038482 | 0.038482 | 0.0 | 5.36 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 2.91 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.0622 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 69 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 : 1400003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400003 -379.60181 -379.60181 181.43205 -138.34394 132.47704 550.16305 -379.60181 0 1400100 -379.60423 -379.60423 8.1966086 7.8072296 9.3387955 7.4438006 -379.60423 0 1400200 -379.60423 -379.60423 -0.16926823 -0.9022803 0.078622235 0.31585339 -379.60423 0 1400300 -379.60423 -379.60423 -0.050946955 0.14827874 -0.14216194 -0.15895767 -379.60423 0 1400400 -379.60423 -379.60423 -0.090184957 -0.15136049 -0.036299724 -0.082894659 -379.60423 0 1400500 -379.60423 -379.60423 0.0018517606 0.0018947542 0.002100742 0.0015597854 -379.60423 0 1400600 -379.60423 -379.60423 -2.1640766e-07 4.0028674e-07 -4.598371e-07 -5.8967263e-07 -379.60423 0 1400700 -379.60423 -379.60423 4.7083464e-09 2.4591457e-08 -4.046806e-08 3.0001642e-08 -379.60423 0 1400766 -379.60423 -379.60423 -2.592941e-09 -3.2007997e-09 -1.4537334e-09 -3.1242899e-09 -379.60423 0 Loop time of 0.935377 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.601812839 -379.604232007 -379.604232007 Force two-norm initial, final = 0.533307 5.20446e-12 Force max component initial, final = 0.480766 2.79809e-12 Final line search alpha, max atom move = 1 2.79809e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79288 | 0.79288 | 0.79288 | 0.0 | 84.77 Neigh | 0.032024 | 0.032024 | 0.032024 | 0.0 | 3.42 Comm | 0.026582 | 0.026582 | 0.026582 | 0.0 | 2.84 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.10 Other | | 0.08282 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1400766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400766 -379.51443 -379.51443 170.44634 -128.02679 130.70365 508.66217 -379.51443 0 1400800 -379.51621 -379.51621 -62.739232 -86.997545 -40.17479 -61.045361 -379.51621 0 1400900 -379.51638 -379.51638 -8.5051618 -3.2611244 -11.25384 -11.000521 -379.51638 0 1401000 -379.51638 -379.51638 0.82353168 0.27246257 2.3894738 -0.19134129 -379.51638 0 1401100 -379.51638 -379.51638 -0.072021402 -0.10017781 -0.030360022 -0.085526376 -379.51638 0 1401200 -379.51638 -379.51638 -1.8953737e-07 -3.0739835e-05 2.7029011e-05 3.1422114e-06 -379.51638 0 1401300 -379.51638 -379.51638 -1.8636614e-08 -9.4533782e-08 5.9617423e-08 -2.0993484e-08 -379.51638 0 1401353 -379.51638 -379.51638 -1.8232401e-08 -3.5062913e-08 -5.1221538e-09 -1.4512137e-08 -379.51638 0 Loop time of 0.74046 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.514427367 -379.51638213 -379.51638213 Force two-norm initial, final = 0.49107 3.47684e-11 Force max component initial, final = 0.444615 3.06593e-11 Final line search alpha, max atom move = 1 3.06593e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60794 | 0.60794 | 0.60794 | 0.0 | 82.10 Neigh | 0.045456 | 0.045456 | 0.045456 | 0.0 | 6.14 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.09 Other | | 0.06383 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401353 -379.44909 -379.44909 69.408981 -294.03897 102.75046 399.51545 -379.44909 0 1401400 -379.45009 -379.45009 8.5180208 4.8518846 14.076002 6.6261754 -379.45009 0 1401500 -379.45014 -379.45014 -0.45075083 -2.1972854 0.25683332 0.58819962 -379.45014 0 1401600 -379.45014 -379.45014 0.011024676 0.19889625 -0.10926355 -0.056558668 -379.45014 0 1401700 -379.45014 -379.45014 0.00063877271 0.0054349247 -0.007736964 0.0042183574 -379.45014 0 1401800 -379.45014 -379.45014 -3.4168441e-06 -3.1922766e-06 -3.0146073e-06 -4.0436483e-06 -379.45014 0 1401900 -379.45014 -379.45014 6.2857679e-09 5.5110574e-09 1.2859425e-08 4.8682125e-10 -379.45014 0 1401934 -379.45014 -379.45014 7.1022563e-10 5.7474436e-10 1.6159736e-09 -6.0041057e-11 -379.45014 0 Loop time of 0.725889 on 1 procs for 581 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.449088098 -379.450137051 -379.450137051 Force two-norm initial, final = 0.451511 2.41431e-12 Force max component initial, final = 0.349304 1.41298e-12 Final line search alpha, max atom move = 1 1.41298e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61906 | 0.61906 | 0.61906 | 0.0 | 85.28 Neigh | 0.019453 | 0.019453 | 0.019453 | 0.0 | 2.68 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 2.83 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06597 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401934 -379.40518 -379.40518 32.111931 -293.87468 73.962642 316.24784 -379.40518 0 1402000 -379.4057 -379.4057 7.4328486 9.8114663 6.6224677 5.8646118 -379.4057 0 1402100 -379.40571 -379.40571 -0.8805923 0.61649427 -3.5698833 0.31161218 -379.40571 0 1402200 -379.40571 -379.40571 -0.021008271 1.1160028 -1.2445438 0.06551617 -379.40571 0 1402300 -379.40571 -379.40571 0.28243429 0.3510444 0.35760565 0.13865281 -379.40571 0 1402400 -379.40571 -379.40571 0.051685508 0.054319195 0.058985216 0.041752112 -379.40571 0 1402500 -379.40571 -379.40571 -4.7382165e-05 -0.00075122004 0.00040514443 0.00020392911 -379.40571 0 1402600 -379.40571 -379.40571 -9.8639736e-06 -7.6425445e-06 -1.2319069e-05 -9.630307e-06 -379.40571 0 1402631 -379.40571 -379.40571 1.2852141e-07 1.3318295e-06 -2.7098372e-08 -9.1916686e-07 -379.40571 0 Loop time of 0.859352 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.405182748 -379.40570934 -379.40570934 Force two-norm initial, final = 0.386583 1.94444e-09 Force max component initial, final = 0.276549 1.165e-09 Final line search alpha, max atom move = 1 1.165e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72852 | 0.72852 | 0.72852 | 0.0 | 84.78 Neigh | 0.028234 | 0.028234 | 0.028234 | 0.0 | 3.29 Comm | 0.024614 | 0.024614 | 0.024614 | 0.0 | 2.86 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.07705 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402631 -379.38533 -379.38533 63.3757 -109.81835 44.261302 255.68415 -379.38533 0 1402700 -379.38558 -379.38558 -10.992168 -19.337312 -3.8377594 -9.8014324 -379.38558 0 1402800 -379.38558 -379.38558 0.32948358 1.4098643 -0.4342643 0.012850725 -379.38558 0 1402900 -379.38558 -379.38558 -0.65524174 -0.58087703 -1.0719297 -0.31291851 -379.38558 0 1403000 -379.38558 -379.38558 0.031233989 0.025862063 0.031045448 0.036794456 -379.38558 0 1403100 -379.38558 -379.38558 -0.00018106617 -0.00054024464 0.00037537506 -0.00037832894 -379.38558 0 1403200 -379.38558 -379.38558 6.9797432e-07 -1.6326941e-05 -1.7400322e-05 3.5821186e-05 -379.38558 0 1403300 -379.38558 -379.38558 3.2555444e-07 6.0984149e-07 2.465003e-07 1.2032153e-07 -379.38558 0 1403400 -379.38558 -379.38558 -1.6870507e-08 -6.6883227e-10 -7.7810515e-09 -4.2161637e-08 -379.38558 0 1403416 -379.38558 -379.38558 -5.3557294e-10 3.7209403e-10 -3.3701992e-09 1.3913863e-09 -379.38558 0 Loop time of 0.955585 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.385326749 -379.385582699 -379.385582699 Force two-norm initial, final = 0.248372 4.72709e-12 Force max component initial, final = 0.223615 2.94778e-12 Final line search alpha, max atom move = 1 2.94778e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81876 | 0.81876 | 0.81876 | 0.0 | 85.68 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.39 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 2.79 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.10 Other | | 0.08626 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403416 -379.39137 -379.39137 95.849019 110.08915 10.784441 166.67347 -379.39137 0 1403500 -379.39145 -379.39145 1.7801849 3.7153268 5.2461912 -3.6209633 -379.39145 0 1403600 -379.39145 -379.39145 -1.2192879 -4.9106123 -1.0427453 2.2954939 -379.39145 0 1403700 -379.39145 -379.39145 -0.47841443 0.57488576 0.36181526 -2.3719443 -379.39145 0 1403800 -379.39145 -379.39145 0.19414359 0.02393811 0.80150433 -0.24301168 -379.39145 0 1403900 -379.39145 -379.39145 -0.025994002 -0.024726277 -0.033022222 -0.020233507 -379.39145 0 1404000 -379.39145 -379.39145 -0.00010965406 -9.2868483e-05 -9.3820979e-05 -0.00014227272 -379.39145 0 1404100 -379.39145 -379.39145 -1.4204595e-07 -3.148567e-07 -2.7845931e-07 1.6717816e-07 -379.39145 0 1404200 -379.39145 -379.39145 4.9243873e-08 1.9392155e-07 -1.7169354e-08 -2.9020579e-08 -379.39145 0 1404276 -379.39145 -379.39145 4.4201266e-09 5.7138326e-09 1.7035253e-09 5.8430219e-09 -379.39145 0 Loop time of 1.01277 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.391368414 -379.391448999 -379.391448999 Force two-norm initial, final = 0.175783 8.70065e-12 Force max component initial, final = 0.145786 5.11082e-12 Final line search alpha, max atom move = 1 5.11082e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86966 | 0.86966 | 0.86966 | 0.0 | 85.87 Neigh | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.24 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 2.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.09 Other | | 0.09081 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404276 -379.42242 -379.42242 83.593515 264.90702 -28.814643 14.688165 -379.42242 0 1404300 -379.42252 -379.42252 -21.463443 -34.635325 -19.245151 -10.509853 -379.42252 0 1404400 -379.42252 -379.42252 0.43530721 -0.63866116 0.93603206 1.0085507 -379.42252 0 1404500 -379.42252 -379.42252 0.096902895 0.098858043 0.12817394 0.063676697 -379.42252 0 1404600 -379.42252 -379.42252 0.0010400627 0.001624778 0.00076493463 0.00073047534 -379.42252 0 1404700 -379.42252 -379.42252 1.166925e-07 -2.0599454e-06 2.2073107e-06 2.0271216e-07 -379.42252 0 1404800 -379.42252 -379.42252 -3.0793972e-08 -1.9853665e-08 2.4207628e-08 -9.673588e-08 -379.42252 0 1404887 -379.42252 -379.42252 -4.399631e-10 -3.2411149e-10 -4.5034489e-12 -9.9127435e-10 -379.42252 0 Loop time of 0.759809 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.422422265 -379.422524118 -379.422524118 Force two-norm initial, final = 0.235464 1.38484e-12 Force max component initial, final = 0.231731 8.67188e-13 Final line search alpha, max atom move = 1 8.67188e-13 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64974 | 0.64974 | 0.64974 | 0.0 | 85.51 Neigh | 0.01808 | 0.01808 | 0.01808 | 0.0 | 2.38 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 2.83 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06958 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404887 -379.47643 -379.47643 -12.920395 254.57114 -76.239097 -217.09322 -379.47643 0 1404900 -379.47696 -379.47696 -45.420521 -45.867444 -24.924163 -65.469954 -379.47696 0 1405000 -379.47712 -379.47712 1.8181484 2.2777234 0.72711322 2.4496085 -379.47712 0 1405100 -379.47712 -379.47712 0.83770555 -1.5220516 0.58782261 3.4473456 -379.47712 0 1405200 -379.47712 -379.47712 -1.1797438 -0.95632304 -1.4288557 -1.1540528 -379.47712 0 1405300 -379.47712 -379.47712 0.010992003 0.030430483 0.034837686 -0.032292161 -379.47712 0 1405400 -379.47712 -379.47712 0.00041559439 0.00028364484 -6.8530622e-05 0.0010316689 -379.47712 0 1405500 -379.47712 -379.47712 9.30012e-07 1.054381e-06 2.4848522e-06 -7.4919715e-07 -379.47712 0 1405585 -379.47712 -379.47712 2.3276483e-08 1.4624794e-08 1.7640989e-08 3.7563666e-08 -379.47712 0 Loop time of 0.880947 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.476429425 -379.477121102 -379.477121102 Force two-norm initial, final = 0.308719 4.63399e-11 Force max component initial, final = 0.222695 3.28624e-11 Final line search alpha, max atom move = 1 3.28624e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73426 | 0.73426 | 0.73426 | 0.0 | 83.35 Neigh | 0.041765 | 0.041765 | 0.041765 | 0.0 | 4.74 Comm | 0.025701 | 0.025701 | 0.025701 | 0.0 | 2.92 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.10 Other | | 0.07816 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1405585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405585 -379.55428 -379.55428 -188.21999 51.159081 -118.21948 -497.59956 -379.55428 0 1405600 -379.55609 -379.55609 -296.48593 -136.5714 -394.66081 -358.22557 -379.55609 0 1405700 -379.55655 -379.55655 3.1386723 -15.196119 2.963557 21.648579 -379.55655 0 1405800 -379.55656 -379.55656 -1.7633328 -1.5678478 -8.0340335 4.3118828 -379.55656 0 1405900 -379.55657 -379.55657 1.1287854 -0.88651212 -0.033986424 4.3068548 -379.55657 0 1406000 -379.55657 -379.55657 -0.11047599 -0.32761628 0.90156454 -0.90537623 -379.55657 0 1406100 -379.55657 -379.55657 0.50957834 0.27516738 -0.19501287 1.4485805 -379.55657 0 1406200 -379.55657 -379.55657 0.0014366718 0.0017761589 9.4428273e-05 0.0024394282 -379.55657 0 1406300 -379.55657 -379.55657 3.37854e-05 -2.9910038e-05 9.6484647e-05 3.478159e-05 -379.55657 0 1406375 -379.55657 -379.55657 2.6595754e-07 3.270425e-07 2.567388e-07 2.1409132e-07 -379.55657 0 Loop time of 1.02531 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.554276806 -379.556568107 -379.556568107 Force two-norm initial, final = 0.467665 5.92776e-10 Force max component initial, final = 0.435236 2.85941e-10 Final line search alpha, max atom move = 1 2.85941e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81553 | 0.81553 | 0.81553 | 0.0 | 79.54 Neigh | 0.089529 | 0.089529 | 0.089529 | 0.0 | 8.73 Comm | 0.031573 | 0.031573 | 0.031573 | 0.0 | 3.08 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.08761 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1406375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406375 -379.65872 -379.65872 -256.20532 14.503882 -121.41883 -661.70102 -379.65872 0 1406400 -379.66172 -379.66172 -19.849233 -21.009823 3.5331272 -42.071003 -379.66172 0 1406500 -379.66221 -379.66221 15.354118 19.098722 30.951117 -3.9874846 -379.66221 0 1406600 -379.66222 -379.66222 3.7430051 7.5561742 3.7786795 -0.10583852 -379.66222 0 1406700 -379.66222 -379.66222 -2.3805601 -3.3381382 -2.4430337 -1.3605084 -379.66222 0 1406800 -379.66222 -379.66222 -0.15233546 0.16149194 -0.078946405 -0.53955191 -379.66222 0 1406900 -379.66222 -379.66222 0.43364503 0.78705559 0.30455606 0.20932345 -379.66222 0 1407000 -379.66222 -379.66222 0.12970796 0.22261391 0.1449162 0.021593763 -379.66222 0 1407100 -379.66222 -379.66222 -0.0052999858 -0.014961758 -0.0063076729 0.0053694733 -379.66222 0 1407173 -379.66222 -379.66222 -2.3848605e-05 3.9075706e-06 1.8574354e-07 -7.5639129e-05 -379.66222 0 Loop time of 0.985823 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.65872291 -379.662219011 -379.662219011 Force two-norm initial, final = 0.611063 6.67735e-08 Force max component initial, final = 0.578567 6.61376e-08 Final line search alpha, max atom move = 1 6.61376e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82451 | 0.82451 | 0.82451 | 0.0 | 83.64 Neigh | 0.042975 | 0.042975 | 0.042975 | 0.0 | 4.36 Comm | 0.028855 | 0.028855 | 0.028855 | 0.0 | 2.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.10 Other | | 0.08834 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407173 -379.78498 -379.78498 -190.53088 188.21919 -90.8349 -668.97694 -379.78498 0 1407200 -379.78802 -379.78802 -3.5189797 16.710902 4.3776407 -31.645482 -379.78802 0 1407300 -379.78827 -379.78827 11.670584 8.9362984 13.064225 13.011227 -379.78827 0 1407400 -379.78828 -379.78828 0.61075118 3.3478777 6.2808986 -7.7965227 -379.78828 0 1407500 -379.78828 -379.78828 -0.14496946 -0.06803952 -0.037874892 -0.32899397 -379.78828 0 1407600 -379.78828 -379.78828 -0.0066470919 0.011496463 0.013803564 -0.045241303 -379.78828 0 1407700 -379.78828 -379.78828 -0.00030932547 0.0013368944 -0.0003765996 -0.0018882712 -379.78828 0 1407800 -379.78828 -379.78828 -1.5748416e-05 -9.7165235e-06 -2.1248144e-05 -1.628058e-05 -379.78828 0 1407900 -379.78828 -379.78828 6.0750302e-08 4.1780111e-08 4.129754e-08 9.9173253e-08 -379.78828 0 1408000 -379.78828 -379.78828 6.3207771e-08 7.1501306e-08 2.2707285e-08 9.5414722e-08 -379.78828 0 1408067 -379.78828 -379.78828 -5.5244794e-09 5.275816e-09 2.5795904e-09 -2.4428845e-08 -379.78828 0 Loop time of 1.0992 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.784980979 -379.78827783 -379.78827783 Force two-norm initial, final = 0.635969 2.34402e-11 Force max component initial, final = 0.584688 2.13533e-11 Final line search alpha, max atom move = 1 2.13533e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9195 | 0.9195 | 0.9195 | 0.0 | 83.65 Neigh | 0.04757 | 0.04757 | 0.04757 | 0.0 | 4.33 Comm | 0.032261 | 0.032261 | 0.032261 | 0.0 | 2.93 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.09 Other | | 0.09865 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 85 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 : 1408067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408067 -379.92101 -379.92101 -72.341307 400.23114 -40.678279 -576.57679 -379.92101 0 1408100 -379.92326 -379.92326 -13.118002 -14.057873 -11.342582 -13.953552 -379.92326 0 1408200 -379.92338 -379.92338 -2.734579 -2.8884895 -2.3163693 -2.9988783 -379.92338 0 1408300 -379.92338 -379.92338 0.45795569 1.2064558 0.97337407 -0.80596284 -379.92338 0 1408400 -379.92338 -379.92338 -0.055020538 0.0038608063 0.33218833 -0.50111075 -379.92338 0 1408500 -379.92338 -379.92338 0.00060787289 0.0056125471 0.0056302344 -0.0094191629 -379.92338 0 1408600 -379.92338 -379.92338 6.7796415e-05 0.00022998266 6.5505765e-06 -3.3143996e-05 -379.92338 0 1408700 -379.92338 -379.92338 1.1670237e-06 3.0851742e-06 -2.7415727e-07 6.9005403e-07 -379.92338 0 1408800 -379.92338 -379.92338 -2.2271375e-09 3.7724078e-09 6.1468621e-08 -7.1922442e-08 -379.92338 0 1408900 -379.92338 -379.92338 -7.3584998e-09 6.370429e-09 -1.110806e-08 -1.7337869e-08 -379.92338 0 1408963 -379.92338 -379.92338 1.623898e-09 6.5380194e-10 2.2141872e-09 2.0037049e-09 -379.92338 0 Loop time of 1.11022 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.921011835 -379.923383789 -379.923383789 Force two-norm initial, final = 0.633398 2.92114e-12 Force max component initial, final = 0.503778 1.93457e-12 Final line search alpha, max atom move = 1 1.93457e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9408 | 0.9408 | 0.9408 | 0.0 | 84.74 Neigh | 0.034828 | 0.034828 | 0.034828 | 0.0 | 3.14 Comm | 0.031758 | 0.031758 | 0.031758 | 0.0 | 2.86 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.10 Other | | 0.1016 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408963 -380.05396 -380.05396 18.503189 502.58549 5.1543109 -452.23023 -380.05396 0 1409000 -380.05531 -380.05531 -4.4302368 -101.49015 35.0248 53.174638 -380.05531 0 1409100 -380.0554 -380.0554 -2.9421186 -3.2555053 -5.6215515 0.050700831 -380.0554 0 1409200 -380.0554 -380.0554 -0.020057229 -0.073305397 0.26863718 -0.25550348 -380.0554 0 1409300 -380.0554 -380.0554 -0.0033853243 0.0025181934 0.027461841 -0.040136007 -380.0554 0 1409400 -380.0554 -380.0554 -0.0075479846 -0.0061866917 -0.009160124 -0.0072971382 -380.0554 0 1409500 -380.0554 -380.0554 -0.008408087 -0.010415066 -0.0066089623 -0.0082002326 -380.0554 0 1409600 -380.0554 -380.0554 -8.5493151e-06 -2.7832282e-06 -1.4365193e-05 -8.4995242e-06 -380.0554 0 1409700 -380.0554 -380.0554 1.7430722e-07 -1.1085326e-06 -1.4732811e-06 3.1047354e-06 -380.0554 0 1409800 -380.0554 -380.0554 9.5196228e-10 3.7002124e-09 1.0278789e-09 -1.8722045e-09 -380.0554 0 Loop time of 0.996341 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.053955878 -380.055398302 -380.055398302 Force two-norm initial, final = 0.603851 9.26703e-12 Force max component initial, final = 0.439064 3.23125e-12 Final line search alpha, max atom move = 1 3.23125e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82945 | 0.82945 | 0.82945 | 0.0 | 83.25 Neigh | 0.047112 | 0.047112 | 0.047112 | 0.0 | 4.73 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 2.97 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.08897 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1409800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409800 -380.17495 -380.17495 36.484178 431.81036 26.589206 -348.94703 -380.17495 0 1409900 -380.17572 -380.17572 3.7013135 -7.6871053 10.95242 7.8386258 -380.17572 0 1410000 -380.17572 -380.17572 0.032401129 0.40484792 -0.10616155 -0.20148298 -380.17572 0 1410100 -380.17572 -380.17572 0.55463441 0.60312223 0.43445305 0.62632796 -380.17572 0 1410189 -380.17572 -380.17572 0.000600707 -0.0016166093 0.0019869565 0.0014317738 -380.17572 0 Loop time of 0.483575 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.17495102 -380.175724418 -380.175724418 Force two-norm initial, final = 0.494298 9.5735e-06 Force max component initial, final = 0.37722 2.23219e-06 Final line search alpha, max atom move = 1 2.23219e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3907 | 0.3907 | 0.3907 | 0.0 | 80.79 Neigh | 0.035202 | 0.035202 | 0.035202 | 0.0 | 7.28 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.03 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.11 Other | | 0.04243 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1410189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410189 -380.27967 -380.27967 19.775481 315.91074 60.91093 -317.49523 -380.27967 0 1410200 -380.28005 -380.28005 -6.9181922 -32.41543 -25.012316 36.67317 -380.28005 0 1410300 -380.28015 -380.28015 1.2630069 2.4464995 1.8290125 -0.48649128 -380.28015 0 1410400 -380.28015 -380.28015 0.65406359 -0.070026646 -0.65881768 2.6910351 -380.28015 0 1410500 -380.28015 -380.28015 0.22259337 0.59046832 0.41622015 -0.33890837 -380.28015 0 1410600 -380.28015 -380.28015 0.22742756 0.23794687 0.29734264 0.14699318 -380.28015 0 1410700 -380.28015 -380.28015 8.2597011e-06 -2.6857321e-06 3.9098816e-05 -1.1633981e-05 -380.28015 0 1410757 -380.28015 -380.28015 -4.3721482e-08 6.169666e-07 8.3651677e-07 -1.5846478e-06 -380.28015 0 Loop time of 0.684973 on 1 procs for 568 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 = -380.279672869 -380.280148211 -380.280148211 Force two-norm initial, final = 0.40035 2.95122e-09 Force max component initial, final = 0.277356 1.38458e-09 Final line search alpha, max atom move = 1 1.38458e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5761 | 0.5761 | 0.5761 | 0.0 | 84.11 Neigh | 0.025337 | 0.025337 | 0.025337 | 0.0 | 3.70 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 2.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06252 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410757 -380.36648 -380.36648 -9.4054515 198.48821 116.06088 -342.76545 -380.36648 0 1410800 -380.36687 -380.36687 34.44282 49.874134 9.1416343 44.312692 -380.36687 0 1410900 -380.36691 -380.36691 -0.011075657 0.0806694 -0.21004376 0.096147384 -380.36691 0 1411000 -380.36691 -380.36691 -0.68645598 -1.2259151 -0.22630196 -0.60715083 -380.36691 0 1411100 -380.36691 -380.36691 -0.00076896785 0.014142897 -0.031724844 0.015275044 -380.36691 0 1411200 -380.36691 -380.36691 -3.3860097e-07 -3.4110906e-06 7.3664516e-06 -4.971164e-06 -380.36691 0 1411300 -380.36691 -380.36691 1.2378499e-08 1.6361414e-08 3.8892821e-09 1.68848e-08 -380.36691 0 1411394 -380.36691 -380.36691 6.8582611e-10 -5.8172811e-10 2.5795376e-10 2.3812527e-09 -380.36691 0 Loop time of 0.7523 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.36647693 -380.366914284 -380.366914284 Force two-norm initial, final = 0.364841 2.76972e-12 Force max component initial, final = 0.299428 2.08057e-12 Final line search alpha, max atom move = 1 2.08057e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62812 | 0.62812 | 0.62812 | 0.0 | 83.49 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 4.36 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 2.97 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.06815 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411394 -380.43459 -380.43459 -30.6486 70.015347 179.67317 -341.63432 -380.43459 0 1411400 -380.43484 -380.43484 -40.485069 -68.965895 -11.585059 -40.904254 -380.43484 0 1411500 -380.43501 -380.43501 1.8042783 -1.2647208 11.622934 -4.9453784 -380.43501 0 1411600 -380.43501 -380.43501 0.48209927 1.2865333 0.87470089 -0.71493634 -380.43501 0 1411700 -380.43501 -380.43501 0.3139977 -0.066299461 0.42330394 0.58498863 -380.43501 0 1411800 -380.43501 -380.43501 0.19849997 0.16286812 0.19242103 0.24021076 -380.43501 0 1411900 -380.43501 -380.43501 0.039645029 0.20980303 0.083023728 -0.17389167 -380.43501 0 1412000 -380.43501 -380.43501 0.012226974 0.013735293 0.0083064268 0.014639202 -380.43501 0 1412100 -380.43501 -380.43501 0.0067357395 0.0067183379 0.0066426053 0.0068462752 -380.43501 0 1412138 -380.43501 -380.43501 4.732332e-05 0.0028481387 -0.0031908394 0.00048467063 -380.43501 0 Loop time of 0.890906 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434590288 -380.435013806 -380.435013806 Force two-norm initial, final = 0.346627 4.14292e-06 Force max component initial, final = 0.29843 2.78687e-06 Final line search alpha, max atom move = 1 2.78687e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74781 | 0.74781 | 0.74781 | 0.0 | 83.94 Neigh | 0.034098 | 0.034098 | 0.034098 | 0.0 | 3.83 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 2.95 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.08169 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 61 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 : 1412138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412138 -380.48265 -380.48265 -31.54051 -52.627575 243.22645 -285.22041 -380.48265 0 1412200 -380.48297 -380.48297 -6.7757465 -10.53618 -2.9378007 -6.8532588 -380.48297 0 1412300 -380.48298 -380.48298 1.8885001 4.665063 2.3517193 -1.351282 -380.48298 0 1412400 -380.48298 -380.48298 2.7879601 2.9998116 1.9639654 3.4001034 -380.48298 0 1412500 -380.48298 -380.48298 0.098197559 0.68601955 -0.030326327 -0.36110055 -380.48298 0 1412600 -380.48298 -380.48298 0.014042907 0.025592693 0.0018743613 0.014661668 -380.48298 0 1412700 -380.48298 -380.48298 0.00017071987 0.00013878657 -2.9684065e-05 0.00040305711 -380.48298 0 1412800 -380.48298 -380.48298 8.3338438e-07 1.5671324e-06 1.0624695e-07 8.2677381e-07 -380.48298 0 1412861 -380.48298 -380.48298 -2.3455926e-06 -1.6079891e-06 -1.330609e-06 -4.0981798e-06 -380.48298 0 Loop time of 0.866121 on 1 procs for 723 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.482651929 -380.482977294 -380.482977294 Force two-norm initial, final = 0.33375 4.02967e-09 Force max component initial, final = 0.249137 3.58022e-09 Final line search alpha, max atom move = 1 3.58022e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73733 | 0.73733 | 0.73733 | 0.0 | 85.13 Neigh | 0.022008 | 0.022008 | 0.022008 | 0.0 | 2.54 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 2.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.10 Other | | 0.08067 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412861 -380.50896 -380.50896 -21.211724 -168.76702 293.47253 -188.34069 -380.50896 0 1412900 -380.50913 -380.50913 -8.1938446 -11.088823 -10.970177 -2.5225348 -380.50913 0 1413000 -380.50915 -380.50915 -5.1985389 -4.8608731 0.55859205 -11.293336 -380.50915 0 1413100 -380.50915 -380.50915 3.7723762 5.1663816 2.7136292 3.4371177 -380.50915 0 1413200 -380.50915 -380.50915 -1.2382076 -1.1327134 -0.21055352 -2.3713558 -380.50915 0 1413300 -380.50915 -380.50915 0.058800575 0.31345526 -0.038877526 -0.098176009 -380.50915 0 1413400 -380.50915 -380.50915 0.08757615 0.0075979001 0.19833815 0.056792405 -380.50915 0 1413500 -380.50915 -380.50915 0.0059419544 0.0079904653 0.0074628119 0.0023725859 -380.50915 0 1413536 -380.50915 -380.50915 0.0070885213 0.0019162911 0.0043727299 0.014976543 -380.50915 0 Loop time of 0.789478 on 1 procs for 675 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 = -380.508962078 -380.509151949 -380.509151949 Force two-norm initial, final = 0.340123 1.47298e-05 Force max component initial, final = 0.256333 1.30824e-05 Final line search alpha, max atom move = 1 1.30824e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67392 | 0.67392 | 0.67392 | 0.0 | 85.36 Neigh | 0.018275 | 0.018275 | 0.018275 | 0.0 | 2.31 Comm | 0.022931 | 0.022931 | 0.022931 | 0.0 | 2.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.09 Other | | 0.07347 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1413536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413536 -380.51205 -380.51205 -11.725015 -270.5947 312.29124 -76.871593 -380.51205 0 1413600 -380.51215 -380.51215 3.1495415 2.7629386 4.0221724 2.6635136 -380.51215 0 1413700 -380.51215 -380.51215 2.379429 3.3156658 2.8617644 0.96085697 -380.51215 0 1413800 -380.51215 -380.51215 1.2757421 1.2522643 2.0891346 0.48582739 -380.51215 0 1413900 -380.51215 -380.51215 -0.0024150759 0.0016859287 -0.0079322883 -0.00099886807 -380.51215 0 1414000 -380.51215 -380.51215 -2.7564519e-06 -6.8263256e-06 4.7008887e-06 -6.1439188e-06 -380.51215 0 1414100 -380.51215 -380.51215 4.8964191e-08 3.9082223e-08 5.2271085e-08 5.5539264e-08 -380.51215 0 1414126 -380.51215 -380.51215 2.88223e-09 6.4876938e-09 5.4009175e-09 -3.2419212e-09 -380.51215 0 Loop time of 0.673482 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.512047746 -380.512153149 -380.512153149 Force two-norm initial, final = 0.367829 1.25125e-11 Force max component initial, final = 0.272762 5.6676e-12 Final line search alpha, max atom move = 1 5.6676e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57862 | 0.57862 | 0.57862 | 0.0 | 85.91 Neigh | 0.013074 | 0.013074 | 0.013074 | 0.0 | 1.94 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 2.85 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.06184 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1414126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414126 -380.49135 -380.49135 -23.542588 -360.63208 274.21256 15.791757 -380.49135 0 1414200 -380.49144 -380.49144 0.43700854 0.22267685 0.12390567 0.96444311 -380.49144 0 1414300 -380.49144 -380.49144 -0.48581808 -0.27016907 0.67716129 -1.8644465 -380.49144 0 1414400 -380.49144 -380.49144 -0.017337101 -0.065876175 -0.12189911 0.13576399 -380.49144 0 1414500 -380.49144 -380.49144 -0.0066461324 -0.0083524331 -0.003181947 -0.0084040169 -380.49144 0 1414600 -380.49144 -380.49144 -1.1367753e-07 -1.6271121e-06 5.778239e-07 7.0825566e-07 -380.49144 0 1414700 -380.49144 -380.49144 2.4122934e-08 -1.8181754e-08 2.1445266e-07 -1.2390211e-07 -380.49144 0 1414734 -380.49144 -380.49144 -1.8590194e-08 -1.4542326e-08 -1.6171768e-08 -2.505649e-08 -380.49144 0 Loop time of 0.708166 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.491349601 -380.491435735 -380.491435735 Force two-norm initial, final = 0.396329 3.4117e-11 Force max component initial, final = 0.31498 2.18838e-11 Final line search alpha, max atom move = 1 2.18838e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61521 | 0.61521 | 0.61521 | 0.0 | 86.87 Neigh | 0.0064664 | 0.0064664 | 0.0064664 | 0.0 | 0.91 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 2.82 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.06571 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414734 -380.44832 -380.44832 -42.450975 -426.52396 197.29589 101.87514 -380.44832 0 1414800 -380.44842 -380.44842 14.553615 10.460965 19.524351 13.675529 -380.44842 0 1414900 -380.44842 -380.44842 0.44886 0.54870628 0.24056512 0.55730859 -380.44842 0 1415000 -380.44842 -380.44842 0.50835025 0.73583898 0.24259726 0.5466145 -380.44842 0 1415100 -380.44842 -380.44842 0.010751864 -0.076703516 0.17916274 -0.070203628 -380.44842 0 1415200 -380.44842 -380.44842 7.4125231e-05 -0.0006444533 0.00027058594 0.00059624305 -380.44842 0 1415257 -380.44842 -380.44842 -8.0867524e-05 -0.00027750002 6.4179654e-05 -2.9282204e-05 -380.44842 0 Loop time of 0.638777 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.448319226 -380.448417233 -380.448417233 Force two-norm initial, final = 0.420276 3.00216e-07 Force max component initial, final = 0.372523 2.42431e-07 Final line search alpha, max atom move = 1 2.42431e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55339 | 0.55339 | 0.55339 | 0.0 | 86.63 Neigh | 0.0065532 | 0.0065532 | 0.0065532 | 0.0 | 1.03 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.81 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.10 Other | | 0.06013 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1415257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415257 -380.51124 -380.51124 -173.41394 -147.40041 107.5268 -480.36823 -380.51124 0 1415300 -380.51195 -380.51195 11.994075 5.6015698 18.449557 11.931098 -380.51195 0 1415400 -380.51198 -380.51198 -0.81616072 0.020146571 0.84189956 -3.3105283 -380.51198 0 1415500 -380.51198 -380.51198 1.5397115 1.3418499 1.0582812 2.2190035 -380.51198 0 1415600 -380.51198 -380.51198 -0.68950367 -1.286041 -0.69793189 -0.084538141 -380.51198 0 1415700 -380.51198 -380.51198 -0.058464431 -0.067412403 -0.021326765 -0.086654126 -380.51198 0 1415800 -380.51198 -380.51198 0.0041963125 -0.014331134 0.0096467734 0.017273298 -380.51198 0 1415900 -380.51198 -380.51198 -7.3169097e-06 -5.2670382e-05 0.00018244013 -0.00015172048 -380.51198 0 1415951 -380.51198 -380.51198 -4.4997361e-06 -5.0260335e-06 7.0711919e-07 -9.180294e-06 -380.51198 0 Loop time of 0.872697 on 1 procs for 694 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 = -380.511239958 -380.511982448 -380.511982448 Force two-norm initial, final = 0.456919 1.42506e-08 Force max component initial, final = 0.419537 8.01855e-09 Final line search alpha, max atom move = 1 8.01855e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70938 | 0.70938 | 0.70938 | 0.0 | 81.29 Neigh | 0.057654 | 0.057654 | 0.057654 | 0.0 | 6.61 Comm | 0.026839 | 0.026839 | 0.026839 | 0.0 | 3.08 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.07787 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415951 -380.45785 -380.45785 9.2646716 -380.53843 188.74455 219.5879 -380.45785 0 1416000 -380.45801 -380.45801 -1.1998854 -0.42029916 4.1280734 -7.3074303 -380.45801 0 1416100 -380.45802 -380.45802 -0.15463608 0.36277884 0.65402523 -1.4807123 -380.45802 0 1416200 -380.45802 -380.45802 -0.32783546 -0.9449339 -0.10331668 0.064744188 -380.45802 0 1416300 -380.45802 -380.45802 -0.079803198 0.071057344 0.16539518 -0.47586211 -380.45802 0 1416400 -380.45802 -380.45802 0.0017545321 0.0023919793 0.0016575129 0.0012141042 -380.45802 0 1416500 -380.45802 -380.45802 -5.1214062e-07 -1.6364039e-05 -1.4234185e-05 2.9061802e-05 -380.45802 0 1416600 -380.45802 -380.45802 -1.2781784e-06 -1.41171e-06 -9.0972031e-07 -1.513105e-06 -380.45802 0 1416610 -380.45802 -380.45802 -3.6397118e-09 2.1208379e-07 -5.9773254e-07 3.7472962e-07 -380.45802 0 Loop time of 0.772595 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.457854506 -380.458016291 -380.458016291 Force two-norm initial, final = 0.418341 6.50986e-10 Force max component initial, final = 0.33231 5.21894e-10 Final line search alpha, max atom move = 1 5.21894e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66655 | 0.66655 | 0.66655 | 0.0 | 86.27 Neigh | 0.011923 | 0.011923 | 0.011923 | 0.0 | 1.54 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 2.83 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.07137 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416610 -380.38805 -380.38805 93.125778 -305.41878 174.91277 409.88334 -380.38805 0 1416700 -380.38856 -380.38856 -0.5278082 2.2324856 1.037354 -4.8532642 -380.38856 0 1416800 -380.38856 -380.38856 -0.21671487 -1.6154964 -0.58823259 1.5535844 -380.38856 0 1416900 -380.38856 -380.38856 0.9270861 0.45417075 1.1103244 1.2167632 -380.38856 0 1417000 -380.38856 -380.38856 -0.005552152 -0.052791111 -0.064492502 0.10062716 -380.38856 0 1417100 -380.38856 -380.38856 0.018767167 0.08397268 0.06032946 -0.088000638 -380.38856 0 1417200 -380.38856 -380.38856 0.012090766 0.012998608 0.01140554 0.011868149 -380.38856 0 1417205 -380.38856 -380.38856 -0.00061038817 -0.0040101267 -0.0030504711 0.0052294332 -380.38856 0 Loop time of 0.740967 on 1 procs for 595 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 = -380.388054358 -380.38855653 -380.38855653 Force two-norm initial, final = 0.476268 8.79918e-06 Force max component initial, final = 0.357936 4.56605e-06 Final line search alpha, max atom move = 1 4.56605e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62405 | 0.62405 | 0.62405 | 0.0 | 84.22 Neigh | 0.026893 | 0.026893 | 0.026893 | 0.0 | 3.63 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 2.92 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06754 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417205 -380.31007 -380.31007 148.57584 -268.99275 155.26226 559.45802 -380.31007 0 1417300 -380.31113 -380.31113 26.4963 19.676959 32.70438 27.107559 -380.31113 0 1417400 -380.31114 -380.31114 0.56447159 -1.3846418 4.2623722 -1.1843156 -380.31114 0 1417500 -380.31114 -380.31114 -0.040208511 -0.32736382 0.28117891 -0.074440627 -380.31114 0 1417600 -380.31114 -380.31114 0.00019539203 -0.0031349741 0.0036154961 0.00010565413 -380.31114 0 1417700 -380.31114 -380.31114 2.0652836e-05 1.434812e-05 2.1814306e-05 2.5796082e-05 -380.31114 0 1417800 -380.31114 -380.31114 3.6312208e-08 2.2514402e-08 5.8418311e-08 2.8003911e-08 -380.31114 0 1417803 -380.31114 -380.31114 9.9824518e-09 1.6622522e-08 1.1281847e-08 2.0429864e-09 -380.31114 0 Loop time of 0.750071 on 1 procs for 598 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 = -380.310071264 -380.311138862 -380.311138862 Force two-norm initial, final = 0.56846 1.89506e-11 Force max component initial, final = 0.488582 1.45212e-11 Final line search alpha, max atom move = 1 1.45212e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62035 | 0.62035 | 0.62035 | 0.0 | 82.71 Neigh | 0.040082 | 0.040082 | 0.040082 | 0.0 | 5.34 Comm | 0.022324 | 0.022324 | 0.022324 | 0.0 | 2.98 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.09 Other | | 0.06648 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417803 -380.23375 -380.23375 182.50938 -200.88608 147.59834 600.81588 -380.23375 0 1417900 -380.2351 -380.2351 5.6522493 0.31332777 1.1335277 15.509893 -380.2351 0 1418000 -380.23511 -380.23511 0.64502258 1.1034753 0.34551603 0.48607638 -380.23511 0 1418100 -380.23511 -380.23511 0.085028733 0.087185333 0.060922852 0.10697801 -380.23511 0 1418200 -380.23511 -380.23511 -0.0021509273 0.014049994 -0.048624399 0.028121623 -380.23511 0 1418300 -380.23511 -380.23511 -0.0032020812 -0.00033180503 -0.003188479 -0.0060859594 -380.23511 0 1418400 -380.23511 -380.23511 0.00021451544 0.00031670268 0.00017906199 0.00014778165 -380.23511 0 1418500 -380.23511 -380.23511 -1.2523088e-05 -0.00021473086 4.1312785e-06 0.00017303032 -380.23511 0 1418600 -380.23511 -380.23511 9.1654786e-09 2.0987232e-08 2.886523e-08 -2.2356026e-08 -380.23511 0 1418673 -380.23511 -380.23511 1.4032817e-08 1.7883364e-08 -1.2824832e-08 3.7039918e-08 -380.23511 0 Loop time of 1.05153 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.23374976 -380.235108096 -380.235108096 Force two-norm initial, final = 0.580812 3.95665e-11 Force max component initial, final = 0.524753 3.23463e-11 Final line search alpha, max atom move = 1 3.23463e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89462 | 0.89462 | 0.89462 | 0.0 | 85.08 Neigh | 0.028371 | 0.028371 | 0.028371 | 0.0 | 2.70 Comm | 0.02998 | 0.02998 | 0.02998 | 0.0 | 2.85 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.10 Other | | 0.09738 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418673 -380.16724 -380.16724 119.87583 -261.94667 126.40977 495.1644 -380.16724 0 1418700 -380.16816 -380.16816 -0.51597824 16.787417 -12.888316 -5.4470353 -380.16816 0 1418800 -380.16823 -380.16823 2.669618 1.7115671 12.11034 -5.8130534 -380.16823 0 1418900 -380.16823 -380.16823 0.66457499 0.67661331 1.0343077 0.28280394 -380.16823 0 1419000 -380.16823 -380.16823 -0.059809854 0.29848818 -0.17879902 -0.29911873 -380.16823 0 1419100 -380.16823 -380.16823 -0.0041001919 -0.0061949322 0.0026456107 -0.0087512541 -380.16823 0 1419200 -380.16823 -380.16823 -2.8088721e-05 -7.8820229e-05 -2.9641913e-05 2.419598e-05 -380.16823 0 1419300 -380.16823 -380.16823 1.1702745e-09 7.0517523e-09 -1.171854e-08 8.1776115e-09 -380.16823 0 1419342 -380.16823 -380.16823 -1.0446698e-08 -8.1014187e-09 -1.5419698e-08 -7.8189766e-09 -380.16823 0 Loop time of 0.825066 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.167236518 -380.168230101 -380.168230101 Force two-norm initial, final = 0.512144 1.88011e-11 Force max component initial, final = 0.432535 1.34702e-11 Final line search alpha, max atom move = 1 1.34702e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68597 | 0.68597 | 0.68597 | 0.0 | 83.14 Neigh | 0.039772 | 0.039772 | 0.039772 | 0.0 | 4.82 Comm | 0.02456 | 0.02456 | 0.02456 | 0.0 | 2.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.10 Other | | 0.0738 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1419342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419342 -380.11388 -380.11388 6.8275329 -362.70587 82.24557 300.9429 -380.11388 0 1419400 -380.1143 -380.1143 -1.40599 -3.5608223 1.3196717 -1.9768193 -380.1143 0 1419500 -380.11431 -380.11431 -0.74762258 -2.2098805 -0.8788542 0.84586696 -380.11431 0 1419600 -380.11431 -380.11431 -0.45360462 -0.49616819 -0.75639221 -0.10825345 -380.11431 0 1419700 -380.11431 -380.11431 0.44856513 0.92484109 0.085341581 0.33551274 -380.11431 0 1419800 -380.11431 -380.11431 -0.010748062 -0.011309681 -0.014597357 -0.0063371472 -380.11431 0 1419900 -380.11431 -380.11431 -0.00083927111 -0.0048843788 0.0015195731 0.00084699238 -380.11431 0 1420000 -380.11431 -380.11431 -7.7590299e-07 -2.8596929e-05 -0.00013941681 0.00016568603 -380.11431 0 1420052 -380.11431 -380.11431 -1.2991131e-05 -1.353325e-05 -1.2343203e-05 -1.3096939e-05 -380.11431 0 Loop time of 0.84222 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.113884995 -380.114306624 -380.114306624 Force two-norm initial, final = 0.42302 2.11355e-08 Force max component initial, final = 0.316859 1.18252e-08 Final line search alpha, max atom move = 1 1.18252e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72249 | 0.72249 | 0.72249 | 0.0 | 85.78 Neigh | 0.017918 | 0.017918 | 0.017918 | 0.0 | 2.13 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 2.85 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Other | | 0.07686 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 33 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 : 1420052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420052 -380.0776 -380.0776 -38.077754 -276.00428 31.152123 130.61889 -380.0776 0 1420100 -380.0777 -380.0777 0.18810059 0.50311081 0.34739112 -0.28620015 -380.0777 0 1420200 -380.0777 -380.0777 -0.27283989 -1.0754338 -0.094552311 0.35146642 -380.0777 0 1420300 -380.0777 -380.0777 1.1228208 1.2965089 0.87267752 1.1992761 -380.0777 0 1420400 -380.07771 -380.07771 -0.16034357 0.022242338 -0.082052736 -0.42122032 -380.07771 0 1420500 -380.07771 -380.07771 0.01661728 0.012892067 0.02813147 0.0088283042 -380.07771 0 1420600 -380.07771 -380.07771 0.0014663922 0.003989316 0.0024130202 -0.0020031595 -380.07771 0 1420700 -380.07771 -380.07771 2.5353637e-05 1.4156681e-05 3.2338732e-05 2.9565497e-05 -380.07771 0 1420800 -380.07771 -380.07771 -1.1723903e-05 -1.1013896e-05 -1.2017882e-05 -1.2139931e-05 -380.07771 0 1420900 -380.07771 -380.07771 4.4801165e-09 3.2215381e-09 7.598052e-09 2.6207594e-09 -380.07771 0 1420972 -380.07771 -380.07771 9.904757e-09 8.557282e-09 4.8017617e-09 1.6355227e-08 -380.07771 0 Loop time of 1.10384 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.077597306 -380.077705373 -380.077705373 Force two-norm initial, final = 0.270029 1.69502e-11 Force max component initial, final = 0.241119 1.42865e-11 Final line search alpha, max atom move = 1 1.42865e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96413 | 0.96413 | 0.96413 | 0.0 | 87.34 Neigh | 0.0051467 | 0.0051467 | 0.0051467 | 0.0 | 0.47 Comm | 0.0305 | 0.0305 | 0.0305 | 0.0 | 2.76 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.10 Other | | 0.1028 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1420972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420972 -380.06289 -380.06289 -39.010944 -90.551232 -17.489901 -8.991697 -380.06289 0 1421000 -380.0629 -380.0629 2.4150207 -0.25700767 0.36951205 7.1325577 -380.0629 0 1421100 -380.0629 -380.0629 -0.3991188 -0.51116927 -0.22313148 -0.46305565 -380.0629 0 1421200 -380.0629 -380.0629 -0.00059590755 -0.0037393095 0.013877906 -0.011926319 -380.0629 0 1421300 -380.0629 -380.0629 2.1609237e-05 6.7045718e-06 2.2375e-05 3.574814e-05 -380.0629 0 1421400 -380.0629 -380.0629 9.9355585e-09 2.2011707e-08 4.6287364e-09 3.1662323e-09 -380.0629 0 1421489 -380.0629 -380.0629 -2.9853498e-09 -3.9411631e-09 -1.3555438e-09 -3.6593426e-09 -380.0629 0 Loop time of 0.61941 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.062889422 -380.062900178 -380.062900178 Force two-norm initial, final = 0.0814845 5.65081e-12 Force max component initial, final = 0.0791045 3.44302e-12 Final line search alpha, max atom move = 1 3.44302e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54058 | 0.54058 | 0.54058 | 0.0 | 87.27 Neigh | 0.0033362 | 0.0033362 | 0.0033362 | 0.0 | 0.54 Comm | 0.01716 | 0.01716 | 0.01716 | 0.0 | 2.77 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.05765 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421489 -380.07159 -380.07159 -31.927275 106.05205 -63.894072 -137.9398 -380.07159 0 1421500 -380.07167 -380.07167 -77.048253 -54.865585 -125.77229 -50.506884 -380.07167 0 1421600 -380.0717 -380.0717 1.1465177 3.0208526 -1.6316488 2.0503493 -380.0717 0 1421700 -380.0717 -380.0717 1.6677493 -1.1712212 2.7780895 3.3963795 -380.0717 0 1421800 -380.0717 -380.0717 0.093797387 0.12394183 0.14141851 0.016031828 -380.0717 0 1421900 -380.0717 -380.0717 -0.046977558 -0.014746629 -0.054234388 -0.071951659 -380.0717 0 1422000 -380.0717 -380.0717 -1.1136067e-06 1.0547619e-05 -3.3866271e-05 1.9977832e-05 -380.0717 0 1422100 -380.0717 -380.0717 1.4840451e-07 -7.3421097e-09 -2.5658152e-07 7.0913717e-07 -380.0717 0 1422180 -380.0717 -380.0717 -6.3741083e-10 -2.9283077e-10 -8.6295353e-10 -7.5644818e-10 -380.0717 0 Loop time of 0.838126 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.071593518 -380.071697052 -380.071697052 Force two-norm initial, final = 0.16499 3.92066e-12 Force max component initial, final = 0.120499 1.00244e-12 Final line search alpha, max atom move = 1 1.00244e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71654 | 0.71654 | 0.71654 | 0.0 | 85.49 Neigh | 0.020814 | 0.020814 | 0.020814 | 0.0 | 2.48 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.10 Other | | 0.07582 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1422180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422180 -380.10239 -380.10239 -50.20493 227.676 -107.6379 -270.6529 -380.10239 0 1422200 -380.10273 -380.10273 -108.6159 -124.95069 -134.27683 -66.620174 -380.10273 0 1422300 -380.10279 -380.10279 -0.22429997 1.0282515 -0.49436231 -1.2067891 -380.10279 0 1422400 -380.10279 -380.10279 -0.53402924 -0.49893121 -0.73061606 -0.37254046 -380.10279 0 1422500 -380.10279 -380.10279 -0.79913138 -0.43394266 -0.74072219 -1.2227293 -380.10279 0 1422600 -380.10279 -380.10279 -0.01574839 -0.025428585 -0.018646096 -0.003170488 -380.10279 0 1422700 -380.10279 -380.10279 -0.000538303 -0.003474629 -0.0008613339 0.0027210539 -380.10279 0 1422800 -380.10279 -380.10279 -4.3348893e-07 -7.6629108e-09 -2.9356789e-06 1.6428751e-06 -380.10279 0 1422900 -380.10279 -380.10279 -1.4353802e-07 -2.4272065e-06 2.8727126e-06 -8.7612022e-07 -380.10279 0 1422981 -380.10279 -380.10279 1.3065108e-08 6.1983941e-08 1.5960321e-08 -3.8748938e-08 -380.10279 0 Loop time of 0.977096 on 1 procs for 801 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 = -380.102388737 -380.102787754 -380.102787754 Force two-norm initial, final = 0.328761 6.56708e-11 Force max component initial, final = 0.236424 5.41341e-11 Final line search alpha, max atom move = 1 5.41341e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84379 | 0.84379 | 0.84379 | 0.0 | 86.36 Neigh | 0.014743 | 0.014743 | 0.014743 | 0.0 | 1.51 Comm | 0.026998 | 0.026998 | 0.026998 | 0.0 | 2.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.10 Other | | 0.09042 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422981 -380.15289 -380.15289 -127.72455 178.62489 -143.77662 -418.02192 -380.15289 0 1423000 -380.15364 -380.15364 -121.38861 -106.1179 -65.745479 -192.30246 -380.15364 0 1423100 -380.15383 -380.15383 -1.4554903 -0.88705697 -2.7466721 -0.73274195 -380.15383 0 1423200 -380.15383 -380.15383 -0.13255222 -0.054378647 -0.25990492 -0.083373094 -380.15383 0 1423300 -380.15383 -380.15383 -0.0023162321 0.0044221385 -0.0030597858 -0.0083110489 -380.15383 0 1423400 -380.15383 -380.15383 -0.00010997275 -9.0083435e-05 -0.00010698378 -0.00013285104 -380.15383 0 1423500 -380.15383 -380.15383 1.816626e-08 1.8121141e-08 3.4320732e-08 2.0569066e-09 -380.15383 0 1423600 -380.15383 -380.15383 -1.6434981e-09 1.6310122e-09 -3.3581672e-09 -3.2033393e-09 -380.15383 0 1423632 -380.15383 -380.15383 -3.4908157e-10 8.8578145e-10 -2.0394171e-09 1.0639087e-10 -380.15383 0 Loop time of 0.821028 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.152886138 -380.153831139 -380.153831139 Force two-norm initial, final = 0.427269 3.10143e-12 Force max component initial, final = 0.365131 1.78116e-12 Final line search alpha, max atom move = 1 1.78116e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68475 | 0.68475 | 0.68475 | 0.0 | 83.40 Neigh | 0.039004 | 0.039004 | 0.039004 | 0.0 | 4.75 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 2.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.07245 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423632 -380.2203 -380.2203 -165.19035 165.22722 -164.94842 -495.84984 -380.2203 0 1423700 -380.22155 -380.22155 15.262975 44.363383 26.179905 -24.754363 -380.22155 0 1423800 -380.22158 -380.22158 0.011027641 -0.19565564 0.960267 -0.73152843 -380.22158 0 1423900 -380.22158 -380.22158 -1.3473673 -1.6043764 -1.2586125 -1.1791131 -380.22158 0 1424000 -380.22158 -380.22158 0.61695668 1.0038995 -0.35704652 1.2040171 -380.22158 0 1424100 -380.22158 -380.22158 0.00057771419 -0.0028466867 -2.8606398e-05 0.0046084357 -380.22158 0 1424200 -380.22158 -380.22158 0.00011940816 4.8946046e-05 -0.00014546968 0.00045474811 -380.22158 0 1424300 -380.22158 -380.22158 3.3383241e-06 2.4208091e-06 3.7346949e-06 3.8594683e-06 -380.22158 0 1424400 -380.22158 -380.22158 6.0575806e-09 1.2579309e-08 3.5893557e-09 2.004077e-09 -380.22158 0 1424461 -380.22158 -380.22158 -2.3554339e-09 -1.0611839e-08 -4.6018484e-09 8.1473862e-09 -380.22158 0 Loop time of 1.04917 on 1 procs for 829 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 = -380.220300851 -380.221575883 -380.221575883 Force two-norm initial, final = 0.491546 1.25238e-11 Force max component initial, final = 0.433049 9.26495e-12 Final line search alpha, max atom move = 1 9.26495e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87525 | 0.87525 | 0.87525 | 0.0 | 83.42 Neigh | 0.049384 | 0.049384 | 0.049384 | 0.0 | 4.71 Comm | 0.030484 | 0.030484 | 0.030484 | 0.0 | 2.91 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.09 Other | | 0.09286 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 82 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 : 1424461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424461 -380.29642 -380.29642 -102.42253 298.12342 -178.4571 -426.93391 -380.29642 0 1424500 -380.29728 -380.29728 10.123804 16.334423 44.847402 -30.810412 -380.29728 0 1424600 -380.29732 -380.29732 0.25981067 -0.1713661 -0.30732858 1.2581267 -380.29732 0 1424700 -380.29732 -380.29732 -0.2508446 -1.0490264 -0.26250745 0.55900002 -380.29732 0 1424800 -380.29732 -380.29732 -0.14633285 -0.31782418 -0.23732239 0.11614802 -380.29732 0 1424900 -380.29732 -380.29732 -2.1111274e-06 -0.00011629352 6.0533834e-05 4.9426305e-05 -380.29732 0 1425000 -380.29732 -380.29732 -5.8651565e-08 -5.2487017e-07 1.4698685e-07 2.0192862e-07 -380.29732 0 1425100 -380.29732 -380.29732 1.0713604e-08 -5.1377785e-09 8.8530153e-09 2.8425574e-08 -380.29732 0 1425119 -380.29732 -380.29732 -1.7262245e-09 -5.1504374e-09 2.7691557e-11 -5.5927715e-11 -380.29732 0 Loop time of 0.847229 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.296417103 -380.297320694 -380.297320694 Force two-norm initial, final = 0.489769 6.13001e-12 Force max component initial, final = 0.372796 4.49577e-12 Final line search alpha, max atom move = 1 4.49577e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71172 | 0.71172 | 0.71172 | 0.0 | 84.01 Neigh | 0.034992 | 0.034992 | 0.034992 | 0.0 | 4.13 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.84 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.09 Other | | 0.07555 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425119 -380.36951 -380.36951 -23.074564 389.92206 -205.04905 -254.09671 -380.36951 0 1425200 -380.36984 -380.36984 -10.474211 -7.2382233 -15.331839 -8.8525701 -380.36984 0 1425300 -380.36985 -380.36985 1.3320799 1.4790829 2.6047029 -0.08754602 -380.36985 0 1425400 -380.36985 -380.36985 0.043058022 0.06827401 -0.030124474 0.091024528 -380.36985 0 1425500 -380.36985 -380.36985 -0.020216398 -0.01203524 -0.0085261815 -0.040087774 -380.36985 0 1425600 -380.36985 -380.36985 -5.1896981e-08 -8.5419139e-07 4.8951855e-07 2.089819e-07 -380.36985 0 1425700 -380.36985 -380.36985 2.423917e-08 2.1509249e-08 -2.7309541e-09 5.3939217e-08 -380.36985 0 1425731 -380.36985 -380.36985 -6.611155e-09 -7.3678036e-09 -5.8728696e-09 -6.5927917e-09 -380.36985 0 Loop time of 0.761346 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.369508027 -380.369845758 -380.369845758 Force two-norm initial, final = 0.447142 1.03424e-11 Force max component initial, final = 0.340439 6.43072e-12 Final line search alpha, max atom move = 1 6.43072e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64911 | 0.64911 | 0.64911 | 0.0 | 85.26 Neigh | 0.021497 | 0.021497 | 0.021497 | 0.0 | 2.82 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 2.84 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.06821 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1425731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425731 -380.42942 -380.42942 69.004026 490.60283 -221.72405 -61.866705 -380.42942 0 1425800 -380.42954 -380.42954 -2.3849856 -5.2351597 0.5991758 -2.5189728 -380.42954 0 1425900 -380.42954 -380.42954 0.15451008 0.72523437 0.086121458 -0.34782559 -380.42954 0 1426000 -380.42954 -380.42954 -0.0093694712 -0.0077564263 -0.0015762204 -0.018775767 -380.42954 0 1426100 -380.42954 -380.42954 -2.5169541e-06 -4.5667228e-05 4.4364416e-05 -6.2480501e-06 -380.42954 0 1426200 -380.42954 -380.42954 -1.338921e-08 -1.4421231e-07 3.3351665e-08 7.0693014e-08 -380.42954 0 1426300 -380.42954 -380.42954 -3.0488027e-10 -3.342672e-09 6.115887e-09 -3.6878558e-09 -380.42954 0 Loop time of 0.694116 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.429423704 -380.429538548 -380.429538548 Force two-norm initial, final = 0.473325 7.15361e-12 Force max component initial, final = 0.42833 5.34103e-12 Final line search alpha, max atom move = 1 5.34103e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60337 | 0.60337 | 0.60337 | 0.0 | 86.93 Neigh | 0.0073633 | 0.0073633 | 0.0073633 | 0.0 | 1.06 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.72 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.09 Other | | 0.06375 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1426300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426300 -380.46984 -380.46984 134.62454 559.99004 -234.60032 78.483889 -380.46984 0 1426400 -380.47 -380.47 -0.012370283 -0.22724909 -0.30095798 0.49109621 -380.47 0 1426500 -380.47 -380.47 0.11329699 0.24942183 -0.23114875 0.32161788 -380.47 0 1426514 -380.47 -380.47 -0.0068817741 0.0040522828 -0.076385928 0.051688323 -380.47 0 Loop time of 0.259533 on 1 procs for 214 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469835555 -380.469999826 -380.469999826 Force two-norm initial, final = 0.535188 0.000126522 Force max component initial, final = 0.488931 6.67166e-05 Final line search alpha, max atom move = 1 6.67166e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22241 | 0.22241 | 0.22241 | 0.0 | 85.70 Neigh | 0.0068698 | 0.0068698 | 0.0068698 | 0.0 | 2.65 Comm | 0.0071931 | 0.0071931 | 0.0071931 | 0.0 | 2.77 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.09 Other | | 0.02277 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1426514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426514 -380.48783 -380.48783 139.89706 525.9346 -271.27786 165.03443 -380.48783 0 1426600 -380.48806 -380.48806 3.6518475 5.9158929 18.114473 -13.074823 -380.48806 0 1426700 -380.48806 -380.48806 0.96869401 -0.58493212 1.0354483 2.4555658 -380.48806 0 1426800 -380.48806 -380.48806 -0.11849124 -0.1706103 -0.073274103 -0.11158931 -380.48806 0 1426900 -380.48806 -380.48806 0.0061051056 0.0066028742 0.0055996282 0.0061128145 -380.48806 0 1427000 -380.48806 -380.48806 -4.4057345e-09 -2.9898704e-08 -7.0229299e-09 2.3704431e-08 -380.48806 0 1427093 -380.48806 -380.48806 5.7280643e-10 8.6608271e-10 -1.0715049e-09 1.9238415e-09 -380.48806 0 Loop time of 0.691441 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.487828332 -380.488062139 -380.488062139 Force two-norm initial, final = 0.537705 3.86927e-12 Force max component initial, final = 0.459241 1.67997e-12 Final line search alpha, max atom move = 1 1.67997e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59061 | 0.59061 | 0.59061 | 0.0 | 85.42 Neigh | 0.019415 | 0.019415 | 0.019415 | 0.0 | 2.81 Comm | 0.019291 | 0.019291 | 0.019291 | 0.0 | 2.79 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.10 Other | | 0.06135 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427093 -380.48197 -380.48197 93.538848 397.14885 -320.45527 203.92296 -380.48197 0 1427100 -380.48215 -380.48215 -22.527774 9.0093947 -11.4261 -65.166618 -380.48215 0 1427200 -380.48222 -380.48222 -5.3519038 -9.790583 -5.5078443 -0.75728419 -380.48222 0 1427300 -380.48222 -380.48222 1.8611696 1.8966765 0.44576511 3.2410673 -380.48222 0 1427400 -380.48222 -380.48222 -0.13351809 -0.044006061 0.88483538 -1.2413836 -380.48222 0 1427500 -380.48222 -380.48222 0.012252659 0.0055208597 0.035368154 -0.0041310358 -380.48222 0 1427598 -380.48222 -380.48222 0.0023393231 -0.0024065563 0.0035370235 0.005887502 -380.48222 0 Loop time of 0.666694 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.481967966 -380.482221202 -380.482221202 Force two-norm initial, final = 0.481425 6.3675e-06 Force max component initial, final = 0.346824 5.14135e-06 Final line search alpha, max atom move = 1 5.14135e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5284 | 0.5284 | 0.5284 | 0.0 | 79.26 Neigh | 0.06179 | 0.06179 | 0.06179 | 0.0 | 9.27 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 3.08 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.0553 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 110 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 : 1427598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427598 -380.4524 -380.4524 59.645341 252.92992 -316.53007 242.53617 -380.4524 0 1427600 -380.45247 -380.45247 8.4003131 28.129163 23.085205 -26.013429 -380.45247 0 1427700 -380.45269 -380.45269 -7.3274417 -6.5100212 -7.5421608 -7.9301431 -380.45269 0 1427800 -380.45269 -380.45269 1.1473394 -0.27304118 2.2602073 1.4548521 -380.45269 0 1427900 -380.45269 -380.45269 0.62095956 0.94149806 0.44303922 0.47834142 -380.45269 0 1428000 -380.45269 -380.45269 0.001513449 0.0066407894 0.0052293591 -0.0073298014 -380.45269 0 1428100 -380.45269 -380.45269 8.8860163e-05 0.00064317425 0.00010377818 -0.00048037194 -380.45269 0 1428200 -380.45269 -380.45269 7.7754684e-08 1.1955033e-07 6.9763885e-08 4.394984e-08 -380.45269 0 1428285 -380.45269 -380.45269 2.3388381e-08 4.2187707e-08 1.4483551e-08 1.3493884e-08 -380.45269 0 Loop time of 0.850166 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452398509 -380.452690977 -380.452690977 Force two-norm initial, final = 0.414667 4.19774e-11 Force max component initial, final = 0.276444 3.68414e-11 Final line search alpha, max atom move = 1 3.68414e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72779 | 0.72779 | 0.72779 | 0.0 | 85.61 Neigh | 0.021004 | 0.021004 | 0.021004 | 0.0 | 2.47 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 2.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.10 Other | | 0.07653 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1428285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428285 -380.4008 -380.4008 45.284453 117.43017 -267.68321 286.1064 -380.4008 0 1428300 -380.40109 -380.40109 -125.53486 -105.11102 -125.18838 -146.30518 -380.40109 0 1428400 -380.40115 -380.40115 5.8360953 4.7763472 6.5236095 6.2083293 -380.40115 0 1428500 -380.40115 -380.40115 -0.50821691 -0.6337059 -0.48253942 -0.40840541 -380.40115 0 1428600 -380.40115 -380.40115 0.035369608 0.17844618 0.12460611 -0.19694347 -380.40115 0 1428700 -380.40115 -380.40115 7.3656255e-05 0.00020053625 0.0010888658 -0.0010684333 -380.40115 0 1428800 -380.40115 -380.40115 4.3164331e-07 2.830252e-06 -1.1598576e-06 -3.7546448e-07 -380.40115 0 1428900 -380.40115 -380.40115 -1.4105156e-09 1.5714174e-08 -2.8302564e-08 8.3568431e-09 -380.40115 0 1428974 -380.40115 -380.40115 -2.204561e-08 -2.1238178e-08 -2.1716921e-08 -2.3181732e-08 -380.40115 0 Loop time of 0.843474 on 1 procs for 689 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400795833 -380.401147924 -380.401147924 Force two-norm initial, final = 0.360865 3.80379e-11 Force max component initial, final = 0.24989 2.0245e-11 Final line search alpha, max atom move = 1 2.0245e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72437 | 0.72437 | 0.72437 | 0.0 | 85.88 Neigh | 0.017354 | 0.017354 | 0.017354 | 0.0 | 2.06 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 2.79 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.07726 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428974 -380.32941 -380.32941 31.412536 -16.457339 -201.84794 312.54288 -380.32941 0 1429000 -380.32975 -380.32975 -4.6039531 -5.8256925 11.493575 -19.479742 -380.32975 0 1429100 -380.3298 -380.3298 0.64582653 0.099350712 -1.1327124 2.9708413 -380.3298 0 1429200 -380.3298 -380.3298 0.56172266 1.9747209 -0.86543853 0.57588561 -380.3298 0 1429300 -380.3298 -380.3298 0.24775525 0.012604143 0.39240338 0.33825823 -380.3298 0 1429400 -380.3298 -380.3298 0.048221745 -0.1423708 0.080813087 0.20622295 -380.3298 0 1429500 -380.3298 -380.3298 0.005963881 0.002094521 -0.018003242 0.033800364 -380.3298 0 1429600 -380.3298 -380.3298 0.00023067546 0.0023761274 0.00046133033 -0.0021454313 -380.3298 0 1429700 -380.3298 -380.3298 1.0602212e-07 1.1969719e-05 -4.7892921e-06 -6.8623601e-06 -380.3298 0 1429793 -380.3298 -380.3298 -4.3439496e-10 -3.3821536e-09 2.0942394e-09 -1.5270684e-11 -380.3298 0 Loop time of 1.01862 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.329409786 -380.329798441 -380.329798441 Force two-norm initial, final = 0.330329 2.25027e-11 Force max component initial, final = 0.272997 5.13907e-12 Final line search alpha, max atom move = 1 5.13907e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85208 | 0.85208 | 0.85208 | 0.0 | 83.65 Neigh | 0.046324 | 0.046324 | 0.046324 | 0.0 | 4.55 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 2.90 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.0895 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429793 -380.24034 -380.24034 14.760258 -146.2421 -137.30452 327.82739 -380.24034 0 1429800 -380.24064 -380.24064 -20.200749 -53.437251 -26.682602 19.517607 -380.24064 0 1429900 -380.24078 -380.24078 0.97300885 -4.1432255 10.225957 -3.1637053 -380.24078 0 1430000 -380.24078 -380.24078 0.32877146 -0.81925947 -0.061471711 1.8670456 -380.24078 0 1430100 -380.24078 -380.24078 0.075509474 0.37864409 0.11693487 -0.26905054 -380.24078 0 1430200 -380.24078 -380.24078 0.026102622 0.034361663 0.029848614 0.014097591 -380.24078 0 1430283 -380.24078 -380.24078 -0.00022431812 0.00073543104 -0.0014178811 9.4957377e-06 -380.24078 0 Loop time of 0.587786 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.240341154 -380.240782261 -380.240782261 Force two-norm initial, final = 0.342043 1.40231e-06 Force max component initial, final = 0.286362 1.23864e-06 Final line search alpha, max atom move = 1 1.23864e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4971 | 0.4971 | 0.4971 | 0.0 | 84.57 Neigh | 0.021926 | 0.021926 | 0.021926 | 0.0 | 3.73 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.84 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05142 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430283 -380.13544 -380.13544 6.4039494 -258.75386 -85.482689 363.4484 -380.13544 0 1430300 -380.13602 -380.13602 9.9323629 9.6075255 13.269478 6.920085 -380.13602 0 1430400 -380.13608 -380.13608 1.5944654 1.1498515 1.872877 1.7606677 -380.13608 0 1430500 -380.13608 -380.13608 -0.85013357 0.26426298 -1.4647139 -1.3499498 -380.13608 0 1430600 -380.13608 -380.13608 -0.35111623 -0.25298195 -0.18542501 -0.61494173 -380.13608 0 1430700 -380.13608 -380.13608 0.002678419 0.011913456 -0.0096022318 0.0057240328 -380.13608 0 1430728 -380.13608 -380.13608 0.0014058372 0.0027895466 -0.0014697231 0.0028976882 -380.13608 0 Loop time of 0.55124 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.135439887 -380.13608055 -380.13608055 Force two-norm initial, final = 0.405488 1.01361e-05 Force max component initial, final = 0.317488 3.08869e-06 Final line search alpha, max atom move = 1 3.08869e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44628 | 0.44628 | 0.44628 | 0.0 | 80.96 Neigh | 0.041744 | 0.041744 | 0.041744 | 0.0 | 7.57 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 3.00 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04611 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1430728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430728 -380.01701 -380.01701 -7.4157728 -386.62661 -58.45466 422.83395 -380.01701 0 1430800 -380.01806 -380.01806 -12.473976 -18.019287 -7.1690337 -12.233608 -380.01806 0 1430900 -380.01809 -380.01809 -0.00072396596 -0.098669051 -0.17335835 0.26985551 -380.01809 0 1431000 -380.01809 -380.01809 -0.0075774457 0.055053547 0.025735979 -0.10352186 -380.01809 0 1431100 -380.01809 -380.01809 -0.015832905 0.041782674 -0.078602037 -0.010679352 -380.01809 0 1431200 -380.01809 -380.01809 5.9925381e-05 6.2242566e-05 6.1716965e-05 5.5816612e-05 -380.01809 0 1431300 -380.01809 -380.01809 5.5493198e-08 4.9656291e-08 5.84102e-08 5.8413104e-08 -380.01809 0 1431304 -380.01809 -380.01809 -3.9629298e-09 -1.4665106e-08 1.8794884e-09 8.9682843e-10 -380.01809 0 Loop time of 0.723555 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.017006017 -380.018088981 -380.018088981 Force two-norm initial, final = 0.515222 4.48665e-11 Force max component initial, final = 0.369374 1.28148e-11 Final line search alpha, max atom move = 1 1.28148e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59928 | 0.59928 | 0.59928 | 0.0 | 82.82 Neigh | 0.040051 | 0.040051 | 0.040051 | 0.0 | 5.54 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 2.90 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.06244 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1431304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431304 -379.88882 -379.88882 -0.40781621 -454.97825 -27.110124 480.86492 -379.88882 0 1431400 -379.89048 -379.89048 -0.6055956 -5.8697652 14.118747 -10.065768 -379.89048 0 1431500 -379.89049 -379.89049 -2.058224 -1.3171863 -2.7756278 -2.0818579 -379.89049 0 1431600 -379.89049 -379.89049 -0.25436582 -0.10680783 -0.58183532 -0.07445432 -379.89049 0 1431700 -379.89049 -379.89049 0.024861817 0.024517443 0.019540031 0.030527977 -379.89049 0 1431800 -379.89049 -379.89049 0.0014846318 0.0017272035 0.00040312698 0.0023235649 -379.89049 0 1431900 -379.89049 -379.89049 5.3381633e-06 1.7070862e-06 3.32731e-06 1.0980094e-05 -379.89049 0 1431972 -379.89049 -379.89049 9.675416e-08 7.329807e-08 -1.5552778e-07 3.7249219e-07 -379.89049 0 Loop time of 0.822562 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.888816813 -379.890486247 -379.890486247 Force two-norm initial, final = 0.59524 4.32806e-10 Force max component initial, final = 0.42008 3.25334e-10 Final line search alpha, max atom move = 1 3.25334e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70505 | 0.70505 | 0.70505 | 0.0 | 85.71 Neigh | 0.020268 | 0.020268 | 0.020268 | 0.0 | 2.46 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 2.77 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.07348 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431972 -379.75791 -379.75791 58.936015 -386.63617 34.274518 529.1697 -379.75791 0 1432000 -379.76007 -379.76007 112.86096 48.507261 59.318619 230.75699 -379.76007 0 1432100 -379.76016 -379.76016 -2.3709701 1.5906007 -3.2493811 -5.4541299 -379.76016 0 1432200 -379.76016 -379.76016 0.027324328 0.62904587 -0.22758169 -0.31949119 -379.76016 0 1432300 -379.76016 -379.76016 -0.053234394 -0.062939603 -0.098979001 0.0022154201 -379.76016 0 1432400 -379.76016 -379.76016 -9.8858133e-06 -6.3311011e-06 -5.6958427e-06 -1.7630496e-05 -379.76016 0 1432500 -379.76016 -379.76016 2.6365522e-08 5.0304763e-08 -2.7344563e-09 3.1526259e-08 -379.76016 0 1432582 -379.76016 -379.76016 6.5298044e-09 -9.4595394e-09 1.9871355e-08 9.1775975e-09 -379.76016 0 Loop time of 0.761803 on 1 procs for 610 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 = -379.757906544 -379.760160592 -379.760160592 Force two-norm initial, final = 0.595378 2.1393e-11 Force max component initial, final = 0.462303 1.73606e-11 Final line search alpha, max atom move = 1 1.73606e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64115 | 0.64115 | 0.64115 | 0.0 | 84.16 Neigh | 0.030561 | 0.030561 | 0.030561 | 0.0 | 4.01 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 2.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.06741 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432582 -379.63378 -379.63378 139.7628 -247.61854 101.20918 565.69775 -379.63378 0 1432600 -379.63622 -379.63622 -3.649522 -20.300091 -9.4919386 18.843464 -379.63622 0 1432700 -379.63648 -379.63648 1.659349 3.0147037 1.0984118 0.86493165 -379.63648 0 1432800 -379.63648 -379.63648 -0.49140441 0.79713082 -1.0865644 -1.1847797 -379.63648 0 1432900 -379.63648 -379.63648 -0.82633058 -2.0310325 -0.46192799 0.013968709 -379.63648 0 1433000 -379.63648 -379.63648 -0.083184827 -0.041761886 -0.089511508 -0.11828109 -379.63648 0 1433100 -379.63648 -379.63648 -0.0001417874 -0.00010204131 -9.5927425e-05 -0.00022739345 -379.63648 0 1433200 -379.63648 -379.63648 -2.4814736e-07 -7.8373215e-07 2.3071966e-07 -1.9142959e-07 -379.63648 0 1433300 -379.63648 -379.63648 1.7389871e-08 1.0644961e-08 1.7091867e-08 2.4432785e-08 -379.63648 0 1433379 -379.63648 -379.63648 -9.7560121e-09 -7.5925132e-09 -9.0668748e-10 -2.0768836e-08 -379.63648 0 Loop time of 0.99155 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.633778356 -379.636484317 -379.636484317 Force two-norm initial, final = 0.572879 2.03265e-11 Force max component initial, final = 0.494279 1.81454e-11 Final line search alpha, max atom move = 1 1.81454e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83902 | 0.83902 | 0.83902 | 0.0 | 84.62 Neigh | 0.035391 | 0.035391 | 0.035391 | 0.0 | 3.57 Comm | 0.027956 | 0.027956 | 0.027956 | 0.0 | 2.82 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.10 Other | | 0.08797 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 63 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 : 1433379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433379 -379.5258 -379.5258 206.02426 -119.11041 154.61707 582.56613 -379.5258 0 1433400 -379.52831 -379.52831 -37.412709 -34.966773 17.61867 -94.890024 -379.52831 0 1433500 -379.52864 -379.52864 0.10046772 1.6606138 3.119587 -4.4787976 -379.52864 0 1433600 -379.52864 -379.52864 -2.1348861 0.57056374 -0.68956316 -6.285659 -379.52864 0 1433700 -379.52864 -379.52864 0.099439704 0.86508344 0.033999515 -0.60076384 -379.52864 0 1433800 -379.52864 -379.52864 0.65196329 0.3519948 0.78839791 0.81549717 -379.52864 0 1433900 -379.52864 -379.52864 0.0051106708 0.022846467 0.0076934786 -0.015207933 -379.52864 0 1434000 -379.52864 -379.52864 0.0060319744 0.010125733 0.0053988262 0.0025713638 -379.52864 0 1434100 -379.52864 -379.52864 8.4501451e-06 -2.3987286e-05 5.7379946e-05 -8.0422244e-06 -379.52864 0 1434200 -379.52864 -379.52864 4.9760829e-08 5.8491754e-08 -7.1222265e-09 9.791296e-08 -379.52864 0 1434300 -379.52864 -379.52864 -9.8706758e-09 1.0254964e-09 -3.7026828e-08 6.3893036e-09 -379.52864 0 1434383 -379.52864 -379.52864 -5.8752599e-10 -5.337048e-10 -3.4962578e-10 -8.792474e-10 -379.52864 0 Loop time of 1.20158 on 1 procs for 1004 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.525801255 -379.528642794 -379.528642794 Force two-norm initial, final = 0.562068 1.95048e-12 Force max component initial, final = 0.509135 7.68415e-13 Final line search alpha, max atom move = 1 7.68415e-13 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 85.20 Neigh | 0.035629 | 0.035629 | 0.035629 | 0.0 | 2.97 Comm | 0.034124 | 0.034124 | 0.034124 | 0.0 | 2.84 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.10 Other | | 0.1067 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1434383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434383 -379.44028 -379.44028 203.26778 -120.88572 180.51879 550.17028 -379.44028 0 1434400 -379.44229 -379.44229 -41.39297 -44.352076 -139.89334 60.066501 -379.44229 0 1434500 -379.44263 -379.44263 -0.18472451 23.076993 14.534053 -38.165219 -379.44263 0 1434600 -379.44264 -379.44264 -0.15755943 -0.39185112 -0.68754535 0.60671819 -379.44264 0 1434700 -379.44264 -379.44264 -0.019769909 0.034742471 -0.064368516 -0.029683683 -379.44264 0 1434800 -379.44264 -379.44264 -0.12252207 -0.17987655 -0.053995924 -0.13369373 -379.44264 0 1434900 -379.44264 -379.44264 -0.00011803752 0.00059315512 -0.00081998409 -0.00012728359 -379.44264 0 1435000 -379.44264 -379.44264 -4.6334668e-06 -6.4628885e-06 -4.4400323e-06 -2.9974797e-06 -379.44264 0 1435100 -379.44264 -379.44264 1.4048875e-08 2.3806934e-08 2.0508969e-08 -2.1692791e-09 -379.44264 0 1435200 -379.44264 -379.44264 9.8112287e-10 -9.4168562e-10 2.9889188e-09 8.9613548e-10 -379.44264 0 1435238 -379.44264 -379.44264 -6.940429e-10 -4.4921959e-09 -8.4619953e-10 3.2562667e-09 -379.44264 0 Loop time of 1.07241 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.440280591 -379.442636463 -379.442636463 Force two-norm initial, final = 0.535742 6.34351e-12 Force max component initial, final = 0.480975 3.92897e-12 Final line search alpha, max atom move = 1 3.92897e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90712 | 0.90712 | 0.90712 | 0.0 | 84.59 Neigh | 0.03715 | 0.03715 | 0.03715 | 0.0 | 3.46 Comm | 0.030678 | 0.030678 | 0.030678 | 0.0 | 2.86 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.10 Other | | 0.09622 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1435238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435238 -379.37755 -379.37755 107.22291 -290.07522 166.53141 445.21255 -379.37755 0 1435300 -379.37887 -379.37887 -16.76807 -29.059676 -39.837264 18.59273 -379.37887 0 1435400 -379.37891 -379.37891 -0.071015539 -0.085676931 -0.30288079 0.17551111 -379.37891 0 1435500 -379.37891 -379.37891 -0.0051654158 -0.023146464 0.025982495 -0.018332278 -379.37891 0 1435600 -379.37891 -379.37891 3.4734005e-07 -0.00017789407 0.00017636164 2.5744497e-06 -379.37891 0 1435700 -379.37891 -379.37891 8.9103803e-08 1.5506761e-07 1.8566526e-08 9.3677274e-08 -379.37891 0 1435706 -379.37891 -379.37891 2.5878808e-08 3.2466393e-08 3.9483982e-08 5.6860496e-09 -379.37891 0 Loop time of 0.605906 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.377552932 -379.378905308 -379.378905308 Force two-norm initial, final = 0.495916 5.1045e-11 Force max component initial, final = 0.389347 3.4533e-11 Final line search alpha, max atom move = 1 3.4533e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49241 | 0.49241 | 0.49241 | 0.0 | 81.27 Neigh | 0.042932 | 0.042932 | 0.042932 | 0.0 | 7.09 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 3.00 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05167 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435706 -379.33646 -379.33646 60.689373 -282.53304 115.25104 349.35012 -379.33646 0 1435800 -379.33714 -379.33714 5.3482366 1.6528339 6.6329557 7.7589202 -379.33714 0 1435900 -379.33714 -379.33714 -0.33516811 -0.3374254 1.5712422 -2.2393211 -379.33714 0 1436000 -379.33715 -379.33715 -0.57109999 -0.58108948 0.075307828 -1.2075183 -379.33715 0 1436100 -379.33715 -379.33715 1.2590243 0.73873754 2.0012862 1.0370491 -379.33715 0 1436200 -379.33715 -379.33715 -0.023301477 0.11622618 0.01245556 -0.19858617 -379.33715 0 1436300 -379.33715 -379.33715 -0.0068427543 0.019668376 -0.029147112 -0.011049527 -379.33715 0 1436400 -379.33715 -379.33715 0.022998398 -0.0026974739 0.024992094 0.046700573 -379.33715 0 1436500 -379.33715 -379.33715 -3.5317914e-07 3.394577e-07 -6.7076641e-07 -7.282287e-07 -379.33715 0 1436600 -379.33715 -379.33715 2.2872705e-09 2.3455314e-09 6.4075054e-09 -1.8912252e-09 -379.33715 0 1436669 -379.33715 -379.33715 -1.449723e-09 -1.0138361e-09 1.1631496e-09 -4.4984825e-09 -379.33715 0 Loop time of 1.1978 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.336455102 -379.337145681 -379.337145681 Force two-norm initial, final = 0.409668 1.01306e-11 Force max component initial, final = 0.305586 3.93459e-12 Final line search alpha, max atom move = 1 3.93459e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 85.07 Neigh | 0.035882 | 0.035882 | 0.035882 | 0.0 | 3.00 Comm | 0.033753 | 0.033753 | 0.033753 | 0.0 | 2.82 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.10 Other | | 0.1078 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1436669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436669 -379.31942 -379.31942 72.711052 -96.153179 54.096933 260.1894 -379.31942 0 1436700 -379.31967 -379.31967 -7.3186469 15.745504 -17.588613 -20.112831 -379.31967 0 1436800 -379.31972 -379.31972 -1.7394237 0.17629982 1.482411 -6.8769819 -379.31972 0 1436900 -379.31972 -379.31972 -0.24626731 -0.59466703 -0.25244366 0.10830877 -379.31972 0 1437000 -379.31972 -379.31972 -0.12161402 -0.0073163141 0.099703286 -0.45722903 -379.31972 0 1437100 -379.31972 -379.31972 -0.0010321096 0.0059859804 -0.0027869811 -0.0062953282 -379.31972 0 1437200 -379.31972 -379.31972 0.029734546 0.03645333 0.022089489 0.03066082 -379.31972 0 1437300 -379.31972 -379.31972 -3.1066459e-05 -0.00011791229 -0.00013282708 0.00015753999 -379.31972 0 1437400 -379.31972 -379.31972 -5.6345324e-05 0.00010455246 6.7683496e-05 -0.00034127193 -379.31972 0 1437500 -379.31972 -379.31972 5.8285899e-08 4.0250227e-08 8.4398026e-08 5.0209443e-08 -379.31972 0 1437558 -379.31972 -379.31972 -2.651447e-08 -2.1176398e-08 -2.4484471e-08 -3.3882541e-08 -379.31972 0 Loop time of 1.08094 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.319423306 -379.31971808 -379.31971808 Force two-norm initial, final = 0.249291 4.13003e-11 Force max component initial, final = 0.227635 2.96418e-11 Final line search alpha, max atom move = 1 2.96418e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9222 | 0.9222 | 0.9222 | 0.0 | 85.31 Neigh | 0.030558 | 0.030558 | 0.030558 | 0.0 | 2.83 Comm | 0.03027 | 0.03027 | 0.03027 | 0.0 | 2.80 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.10 Other | | 0.09668 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437558 -379.32787 -379.32787 79.552731 119.24232 -11.654622 131.0705 -379.32787 0 1437600 -379.32792 -379.32792 -17.767578 -32.406313 -13.090128 -7.806294 -379.32792 0 1437700 -379.32793 -379.32793 1.1248082 3.143989 1.930417 -1.6999813 -379.32793 0 1437800 -379.32793 -379.32793 0.039030321 0.017621273 0.52911877 -0.42964908 -379.32793 0 1437900 -379.32793 -379.32793 0.078960689 0.022672882 0.067785123 0.14642406 -379.32793 0 1438000 -379.32793 -379.32793 0.0006230061 0.0036921997 -0.0019388538 0.0001156724 -379.32793 0 1438023 -379.32793 -379.32793 -3.5929054e-06 -8.0768822e-06 3.4177515e-05 -3.6879349e-05 -379.32793 0 Loop time of 0.586043 on 1 procs for 465 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 = -379.32786695 -379.327934182 -379.327934182 Force two-norm initial, final = 0.156207 3.30961e-07 Force max component initial, final = 0.114687 8.29077e-08 Final line search alpha, max atom move = 1 8.29077e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49504 | 0.49504 | 0.49504 | 0.0 | 84.47 Neigh | 0.01992 | 0.01992 | 0.01992 | 0.0 | 3.40 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 2.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.10 Other | | 0.05366 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438023 -379.3604 -379.3604 37.463548 262.71007 -86.949024 -63.370398 -379.3604 0 1438100 -379.36057 -379.36057 -16.149847 -10.395875 -16.493244 -21.560423 -379.36057 0 1438200 -379.36059 -379.36059 8.9418418 13.250454 8.2435839 5.3314869 -379.36059 0 1438300 -379.36059 -379.36059 -0.41725434 4.9177753 -1.8017129 -4.3678253 -379.36059 0 1438400 -379.36059 -379.36059 0.057619278 0.06700677 0.26104496 -0.15519389 -379.36059 0 1438500 -379.36059 -379.36059 0.0040968719 0.014121446 -0.00012464146 -0.0017061886 -379.36059 0 1438600 -379.36059 -379.36059 3.2282399e-06 6.8935642e-07 -4.0156934e-06 1.3011057e-05 -379.36059 0 1438700 -379.36059 -379.36059 4.2441859e-06 1.6815764e-06 7.9097845e-06 3.1411968e-06 -379.36059 0 1438771 -379.36059 -379.36059 3.0541369e-08 -3.887829e-07 5.5003156e-07 -6.9624554e-08 -379.36059 0 Loop time of 0.990246 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.360396177 -379.360593515 -379.360593515 Force two-norm initial, final = 0.2513 6.03504e-10 Force max component initial, final = 0.229891 4.81354e-10 Final line search alpha, max atom move = 1 4.81354e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78148 | 0.78148 | 0.78148 | 0.0 | 78.92 Neigh | 0.093875 | 0.093875 | 0.093875 | 0.0 | 9.48 Comm | 0.030895 | 0.030895 | 0.030895 | 0.0 | 3.12 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.08296 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 164 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438771 -379.41494 -379.41494 -69.399982 251.75658 -145.21424 -314.74228 -379.41494 0 1438800 -379.41578 -379.41578 -5.8689588 -37.643535 32.447507 -12.410849 -379.41578 0 1438900 -379.41597 -379.41597 5.7018831 -10.832379 -1.8663737 29.804402 -379.41597 0 1439000 -379.41598 -379.41598 0.11501857 0.077270131 4.0967031 -3.8289175 -379.41598 0 1439100 -379.41598 -379.41598 -3.3721027 -5.9476117 -4.8037923 0.63509602 -379.41598 0 1439200 -379.41598 -379.41598 0.013278543 -0.049956207 0.18762231 -0.097830471 -379.41598 0 1439300 -379.41598 -379.41598 -0.13583881 -0.12183768 -0.1201895 -0.16548924 -379.41598 0 1439400 -379.41598 -379.41598 -0.00010630922 -0.001745496 0.00039678111 0.0010297872 -379.41598 0 1439500 -379.41598 -379.41598 -0.00060658187 -0.0009655162 -0.000357904 -0.0004963254 -379.41598 0 1439600 -379.41598 -379.41598 1.0469937e-08 2.2895058e-08 -8.4651828e-09 1.6979935e-08 -379.41598 0 1439691 -379.41598 -379.41598 7.5840035e-09 1.4684566e-09 1.3680127e-08 7.6034266e-09 -379.41598 0 Loop time of 1.19316 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.414943543 -379.415980221 -379.415980221 Force two-norm initial, final = 0.383658 1.41261e-11 Force max component initial, final = 0.275414 1.19696e-11 Final line search alpha, max atom move = 1 1.19696e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95626 | 0.95626 | 0.95626 | 0.0 | 80.15 Neigh | 0.096631 | 0.096631 | 0.096631 | 0.0 | 8.10 Comm | 0.036593 | 0.036593 | 0.036593 | 0.0 | 3.07 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.09 Other | | 0.1024 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 170 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439691 -379.49347 -379.49347 -230.75789 51.958052 -158.49091 -585.74083 -379.49347 0 1439700 -379.49528 -379.49528 -111.66054 96.10809 171.9751 -603.06479 -379.49528 0 1439800 -379.49631 -379.49631 -1.2788129 -0.70511791 3.6625815 -6.7939024 -379.49631 0 1439900 -379.49632 -379.49632 -1.3794334 -2.6070851 0.30215382 -1.8333689 -379.49632 0 1440000 -379.49632 -379.49632 -5.121397 -6.1253313 -4.490879 -4.7479806 -379.49632 0 1440100 -379.49632 -379.49632 -0.0069593158 0.0022429091 -0.025677467 0.0025566111 -379.49632 0 1440200 -379.49632 -379.49632 0.0010243921 -0.00065212338 0.00081689475 0.0029084048 -379.49632 0 1440252 -379.49632 -379.49632 -1.3472079e-06 0.00014659666 -0.00030872444 0.00015808616 -379.49632 0 Loop time of 0.69702 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.493470924 -379.496323549 -379.496323549 Force two-norm initial, final = 0.550103 5.24113e-07 Force max component initial, final = 0.512445 2.69995e-07 Final line search alpha, max atom move = 1 2.69995e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 80.86 Neigh | 0.051363 | 0.051363 | 0.051363 | 0.0 | 7.37 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 3.05 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.09 Other | | 0.06002 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440252 -379.60023 -379.60023 -292.3109 -0.52344497 -137.39489 -739.01435 -379.60023 0 1440300 -379.60411 -379.60411 22.540371 24.090258 -8.5852766 52.116131 -379.60411 0 1440400 -379.60435 -379.60435 -8.9108392 3.342624 7.2603646 -37.335506 -379.60435 0 1440500 -379.60436 -379.60436 2.6722027 2.7143874 3.0119138 2.2903067 -379.60436 0 1440600 -379.60436 -379.60436 -0.79318927 -1.5482882 -1.0742397 0.24296005 -379.60436 0 1440700 -379.60436 -379.60436 -0.02569543 -0.06683697 0.040030066 -0.050279386 -379.60436 0 1440800 -379.60436 -379.60436 0.0021508455 0.0068831116 0.003207549 -0.003638124 -379.60436 0 1440836 -379.60436 -379.60436 -0.00050207087 -0.0018614239 0.0032416307 -0.0028864195 -379.60436 0 Loop time of 0.772819 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.600234656 -379.604361492 -379.604361492 Force two-norm initial, final = 0.679936 4.17275e-06 Force max component initial, final = 0.646269 2.83361e-06 Final line search alpha, max atom move = 1 2.83361e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59986 | 0.59986 | 0.59986 | 0.0 | 77.62 Neigh | 0.082636 | 0.082636 | 0.082636 | 0.0 | 10.69 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 3.19 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.06489 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1440836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440836 -379.73135 -379.73135 -223.42931 156.92297 -90.046795 -737.16411 -379.73135 0 1440900 -379.73507 -379.73507 0.41903782 31.374657 9.3633627 -39.480906 -379.73507 0 1441000 -379.73521 -379.73521 5.1366684 7.845641 -0.97955697 8.5439212 -379.73521 0 1441100 -379.73522 -379.73522 0.68485103 0.49708088 0.89001453 0.66745766 -379.73522 0 1441200 -379.73522 -379.73522 -0.00048298752 -0.0024984574 0.0013503409 -0.00030084603 -379.73522 0 1441300 -379.73522 -379.73522 1.6138627e-07 2.299528e-07 1.2710026e-07 1.2710576e-07 -379.73522 0 1441400 -379.73522 -379.73522 7.510863e-09 -2.0823283e-08 2.6751228e-08 1.6604644e-08 -379.73522 0 1441447 -379.73522 -379.73522 -7.6227039e-09 -1.2989102e-08 -7.5042415e-09 -2.3747686e-09 -379.73522 0 Loop time of 0.752384 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.731347161 -379.735216675 -379.735216675 Force two-norm initial, final = 0.68809 1.33794e-11 Force max component initial, final = 0.644351 1.13478e-11 Final line search alpha, max atom move = 1 1.13478e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61653 | 0.61653 | 0.61653 | 0.0 | 81.94 Neigh | 0.046924 | 0.046924 | 0.046924 | 0.0 | 6.24 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 3.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.06553 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441447 -379.87506 -379.87506 -100.53498 365.57618 -25.317677 -641.86344 -379.87506 0 1441500 -379.87788 -379.87788 -43.06752 -85.770762 -80.322112 36.890315 -379.87788 0 1441600 -379.87793 -379.87793 7.6225633 10.240948 6.5589547 6.0677871 -379.87793 0 1441700 -379.87793 -379.87793 0.38381283 -1.350567 0.31536267 2.1866428 -379.87793 0 1441800 -379.87793 -379.87793 0.0025208795 0.43155037 -0.10686946 -0.31711827 -379.87793 0 1441900 -379.87793 -379.87793 -0.00039919575 0.00081686101 -0.0019987847 -1.5663536e-05 -379.87793 0 1442000 -379.87793 -379.87793 -7.5832022e-07 -8.8214432e-07 -5.7366187e-07 -8.1915448e-07 -379.87793 0 1442090 -379.87793 -379.87793 -3.8587663e-09 -5.441226e-09 -2.1836399e-09 -3.9514331e-09 -379.87793 0 Loop time of 0.790872 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.875062457 -379.877934565 -379.877934565 Force two-norm initial, final = 0.667704 9.41073e-12 Force max component initial, final = 0.560856 4.75224e-12 Final line search alpha, max atom move = 1 4.75224e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66023 | 0.66023 | 0.66023 | 0.0 | 83.48 Neigh | 0.035123 | 0.035123 | 0.035123 | 0.0 | 4.44 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 2.95 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.07131 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442090 -380.01831 -380.01831 5.287678 497.46503 38.59637 -520.19836 -380.01831 0 1442100 -380.0199 -380.0199 -49.200506 35.476254 -43.765792 -139.31198 -380.0199 0 1442200 -380.02017 -380.02017 11.718143 30.481115 10.525912 -5.852597 -380.02017 0 1442300 -380.02018 -380.02018 2.6978023 0.31334243 1.7630901 6.0169743 -380.02018 0 1442400 -380.02018 -380.02018 -0.25290721 -0.96361209 -0.11091815 0.31580862 -380.02018 0 1442500 -380.02018 -380.02018 0.029274152 0.027865451 0.033068953 0.026888052 -380.02018 0 1442543 -380.02018 -380.02018 -0.01081198 -0.011317636 -0.025488287 0.0043699834 -380.02018 0 Loop time of 0.603952 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.018306246 -380.020176481 -380.020176481 Force two-norm initial, final = 0.645923 2.50625e-05 Force max component initial, final = 0.454465 2.22687e-05 Final line search alpha, max atom move = 1 2.22687e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46843 | 0.46843 | 0.46843 | 0.0 | 77.56 Neigh | 0.064166 | 0.064166 | 0.064166 | 0.0 | 10.62 Comm | 0.019379 | 0.019379 | 0.019379 | 0.0 | 3.21 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.09 Other | | 0.05134 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 108 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 : 1442543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442543 -380.15134 -380.15134 33.598337 457.79839 74.049448 -431.05282 -380.15134 0 1442600 -380.15247 -380.15247 14.061614 12.707862 15.747025 13.729956 -380.15247 0 1442700 -380.15248 -380.15248 0.94374705 0.97421419 0.88545627 0.9715707 -380.15248 0 1442800 -380.15248 -380.15248 0.31695174 0.3170064 0.25488379 0.37896504 -380.15248 0 1442900 -380.15248 -380.15248 0.00064390594 0.0039587602 0.0024695128 -0.0044965552 -380.15248 0 1443000 -380.15248 -380.15248 -1.0164879e-06 1.4152955e-06 -3.5509828e-06 -9.1377638e-07 -380.15248 0 1443036 -380.15248 -380.15248 4.2868382e-10 1.5787956e-08 -4.8768888e-09 -9.6250156e-09 -380.15248 0 Loop time of 0.604728 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.151337169 -380.152483625 -380.152483625 Force two-norm initial, final = 0.56474 3.61174e-11 Force max component initial, final = 0.39993 1.37878e-11 Final line search alpha, max atom move = 1 1.37878e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5024 | 0.5024 | 0.5024 | 0.0 | 83.08 Neigh | 0.029152 | 0.029152 | 0.029152 | 0.0 | 4.82 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.97 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.05447 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1443036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443036 -380.26913 -380.26913 2.9537046 317.80731 103.41886 -412.36505 -380.26913 0 1443100 -380.2699 -380.2699 29.908831 24.900412 12.465795 52.360285 -380.2699 0 1443200 -380.26991 -380.26991 2.4659195 3.8425988 1.9522535 1.6029062 -380.26991 0 1443300 -380.26991 -380.26991 -0.011356866 -0.00096805593 -0.022069698 -0.011032844 -380.26991 0 1443400 -380.26991 -380.26991 -0.00019531792 -0.00037378523 -1.3669142e-05 -0.00019849937 -380.26991 0 1443420 -380.26991 -380.26991 -1.761839e-06 -1.3740907e-06 -2.1275451e-06 -1.7838811e-06 -380.26991 0 Loop time of 0.495118 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 = -380.269131769 -380.269913253 -380.269913253 Force two-norm initial, final = 0.471926 2.04177e-08 Force max component initial, final = 0.360237 4.68892e-09 Final line search alpha, max atom move = 1 4.68892e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39169 | 0.39169 | 0.39169 | 0.0 | 79.11 Neigh | 0.043872 | 0.043872 | 0.043872 | 0.0 | 8.86 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 3.15 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.09 Other | | 0.04342 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443420 -380.36922 -380.36922 -30.482779 185.9904 157.07676 -434.51549 -380.36922 0 1443500 -380.3699 -380.3699 0.58752254 -3.4671203 -9.0270067 14.256695 -380.3699 0 1443600 -380.36991 -380.36991 -1.6084632 -1.6968052 -6.0221599 2.8935754 -380.36991 0 1443700 -380.36991 -380.36991 0.086468476 0.15803664 0.053106726 0.048262063 -380.36991 0 1443800 -380.36991 -380.36991 -0.0097785491 -0.0078593201 -0.011899456 -0.0095768715 -380.36991 0 1443900 -380.36991 -380.36991 -3.3171942e-05 -0.0001417143 -1.8480101e-05 6.0678579e-05 -380.36991 0 1444000 -380.36991 -380.36991 -6.9143526e-08 -1.0097912e-07 -8.3884956e-08 -2.2566505e-08 -380.36991 0 1444100 -380.36991 -380.36991 -3.9204352e-09 1.1914513e-08 -7.758717e-09 -1.5917101e-08 -380.36991 0 1444107 -380.36991 -380.36991 9.3777494e-10 -1.4001001e-09 4.0541001e-09 1.5932479e-10 -380.36991 0 Loop time of 0.850356 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.369216562 -380.369907168 -380.369907168 Force two-norm initial, final = 0.441263 5.27676e-12 Force max component initial, final = 0.379579 3.54112e-12 Final line search alpha, max atom move = 1 3.54112e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70495 | 0.70495 | 0.70495 | 0.0 | 82.90 Neigh | 0.041548 | 0.041548 | 0.041548 | 0.0 | 4.89 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 3.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07723 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444107 -380.44991 -380.44991 -49.342243 52.450637 221.84956 -422.32692 -380.44991 0 1444200 -380.45052 -380.45052 -3.1766583 -6.6116773 15.32762 -18.245918 -380.45052 0 1444300 -380.45053 -380.45053 -0.54292905 -1.5934451 1.8630506 -1.8983926 -380.45053 0 1444400 -380.45054 -380.45054 -1.0725648 -2.3738054 -2.5143705 1.6704815 -380.45054 0 1444500 -380.45054 -380.45054 0.2896443 0.21276392 0.33642534 0.31974363 -380.45054 0 1444600 -380.45054 -380.45054 -0.058561407 -0.08588335 -0.051319201 -0.038481671 -380.45054 0 1444700 -380.45054 -380.45054 -0.00054471047 -0.00036766158 -8.0060437e-05 -0.0011864094 -380.45054 0 1444800 -380.45054 -380.45054 -0.00011891656 -0.00017032712 -0.00011408163 -7.2340949e-05 -380.45054 0 1444899 -380.45054 -380.45054 -1.1718277e-09 1.5983788e-08 1.2356526e-08 -3.1855798e-08 -380.45054 0 Loop time of 0.954481 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.449905153 -380.450536603 -380.450536603 Force two-norm initial, final = 0.424415 3.59177e-11 Force max component initial, final = 0.368914 2.78325e-11 Final line search alpha, max atom move = 1 2.78325e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8071 | 0.8071 | 0.8071 | 0.0 | 84.56 Neigh | 0.029975 | 0.029975 | 0.029975 | 0.0 | 3.14 Comm | 0.027837 | 0.027837 | 0.027837 | 0.0 | 2.92 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.10 Other | | 0.08844 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444899 -380.50922 -380.50922 -48.93724 -75.207826 284.62409 -356.22799 -380.50922 0 1444900 -380.50927 -380.50927 78.065491 34.179832 118.1216 81.895041 -380.50927 0 1445000 -380.5097 -380.5097 -1.2617461 -2.3065242 -0.94535543 -0.5333586 -380.5097 0 1445100 -380.5097 -380.5097 0.08197798 0.17520694 0.30800778 -0.23728078 -380.5097 0 1445200 -380.5097 -380.5097 -0.085443641 -0.21305136 -0.077926421 0.034646857 -380.5097 0 1445300 -380.5097 -380.5097 -0.01712674 -0.012976662 -0.042226416 0.003822858 -380.5097 0 1445400 -380.5097 -380.5097 -2.5104297e-05 -0.00010447908 -5.2014922e-05 8.1181111e-05 -380.5097 0 1445500 -380.5097 -380.5097 -2.6095328e-06 -2.4890161e-05 5.0985901e-06 1.1962973e-05 -380.5097 0 1445591 -380.5097 -380.5097 3.4062805e-09 1.6982862e-10 -8.6009213e-09 1.8649934e-08 -380.5097 0 Loop time of 0.820043 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.509216161 -380.509701919 -380.509701919 Force two-norm initial, final = 0.407665 4.14224e-11 Force max component initial, final = 0.311155 1.62929e-11 Final line search alpha, max atom move = 1 1.62929e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69388 | 0.69388 | 0.69388 | 0.0 | 84.62 Neigh | 0.025652 | 0.025652 | 0.025652 | 0.0 | 3.13 Comm | 0.023882 | 0.023882 | 0.023882 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.07568 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445591 -380.54531 -380.54531 -41.792872 -200.55522 325.98739 -250.81079 -380.54531 0 1445600 -380.54551 -380.54551 -90.728427 -61.95377 -94.962295 -115.26922 -380.54551 0 1445700 -380.5456 -380.5456 -3.113194 1.9927329 -2.274885 -9.05743 -380.5456 0 1445800 -380.54561 -380.54561 -0.7819577 -4.634907 0.12096855 2.1680654 -380.54561 0 1445900 -380.54561 -380.54561 0.35076274 -1.6021448 1.91402 0.74041302 -380.54561 0 1446000 -380.54561 -380.54561 -0.0046000574 0.013564798 -0.015340652 -0.012024317 -380.54561 0 1446100 -380.54561 -380.54561 -1.7278443e-05 -8.4363659e-05 -0.00022118253 0.00025371086 -380.54561 0 1446200 -380.54561 -380.54561 -1.9634772e-07 -1.3176726e-07 -2.5341379e-07 -2.038621e-07 -380.54561 0 1446227 -380.54561 -380.54561 -2.1030967e-07 -1.4568504e-07 -4.0207528e-07 -8.316868e-08 -380.54561 0 Loop time of 0.719885 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.545309957 -380.54560791 -380.54560791 Force two-norm initial, final = 0.402122 4.59598e-10 Force max component initial, final = 0.284724 3.51077e-10 Final line search alpha, max atom move = 1 3.51077e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61919 | 0.61919 | 0.61919 | 0.0 | 86.01 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 1.83 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 2.86 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.10 Other | | 0.06608 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 24 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446227 -380.55718 -380.55718 -48.013191 -325.92067 318.28701 -136.40591 -380.55718 0 1446300 -380.55735 -380.55735 -1.9591921 -6.8765756 1.2715371 -0.27253765 -380.55735 0 1446400 -380.55735 -380.55735 2.7357807 0.67871906 5.985775 1.5428481 -380.55735 0 1446500 -380.55735 -380.55735 0.06784875 0.35529202 0.10535529 -0.25710106 -380.55735 0 1446600 -380.55735 -380.55735 0.026733589 0.15525994 0.40600788 -0.48106706 -380.55735 0 1446666 -380.55735 -380.55735 -0.01827531 -0.053943052 0.0046643645 -0.0055472421 -380.55735 0 Loop time of 0.522172 on 1 procs for 439 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 = -380.557179952 -380.557352235 -380.557352235 Force two-norm initial, final = 0.416629 4.76152e-05 Force max component initial, final = 0.284654 4.7122e-05 Final line search alpha, max atom move = 1 4.7122e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44281 | 0.44281 | 0.44281 | 0.0 | 84.80 Neigh | 0.015534 | 0.015534 | 0.015534 | 0.0 | 2.97 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 2.89 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.04812 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446666 -380.54525 -380.54525 -73.047924 -432.61842 255.27054 -41.795892 -380.54525 0 1446700 -380.54537 -380.54537 -0.85472051 -6.0956004 6.3888488 -2.85741 -380.54537 0 1446800 -380.54537 -380.54537 -0.9717869 -1.3882537 -0.9989653 -0.52814167 -380.54537 0 1446900 -380.54537 -380.54537 -0.0093652826 0.043595837 -0.025408279 -0.046283406 -380.54537 0 1447000 -380.54537 -380.54537 0.00039916969 -0.00017429702 0.00051511152 0.00085669458 -380.54537 0 1447086 -380.54537 -380.54537 1.3293193e-07 -9.5316262e-08 -8.6305704e-08 5.8041775e-07 -380.54537 0 Loop time of 0.491889 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.545245218 -380.545373187 -380.545373187 Force two-norm initial, final = 0.441097 5.21847e-10 Force max component initial, final = 0.377827 5.0688e-10 Final line search alpha, max atom move = 1 5.0688e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42989 | 0.42989 | 0.42989 | 0.0 | 87.40 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.22 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 2.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04659 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447086 -380.51102 -380.51102 -58.984313 -450.98892 206.75067 67.28531 -380.51102 0 1447100 -380.51112 -380.51112 3.0450198 5.6435097 -1.4769554 4.9685051 -380.51112 0 1447200 -380.51113 -380.51113 0.037193151 1.0767166 -1.2602683 0.2951311 -380.51113 0 1447300 -380.51113 -380.51113 -0.1631869 -0.20270933 -0.11468159 -0.17216979 -380.51113 0 1447400 -380.51113 -380.51113 -0.0005229622 0.17911874 -0.052473759 -0.12821386 -380.51113 0 1447500 -380.51113 -380.51113 -0.00010111353 -0.00033839754 -0.00020787038 0.00024292732 -380.51113 0 1447600 -380.51113 -380.51113 -3.6911614e-08 -3.9682822e-07 -1.7333077e-08 3.0342646e-07 -380.51113 0 1447696 -380.51113 -380.51113 -6.2896916e-09 -6.2973495e-09 -6.0007063e-09 -6.571019e-09 -380.51113 0 Loop time of 0.706958 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.511021165 -380.511127419 -380.511127419 Force two-norm initial, final = 0.437694 1.40536e-11 Force max component initial, final = 0.393849 5.73789e-12 Final line search alpha, max atom move = 1 5.73789e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61549 | 0.61549 | 0.61549 | 0.0 | 87.06 Neigh | 0.0047123 | 0.0047123 | 0.0047123 | 0.0 | 0.67 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 2.77 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.11 Other | | 0.06624 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1447696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447696 -380.56977 -380.56977 -206.0643 -154.99011 -0.18389286 -463.01888 -380.56977 0 1447700 -380.56994 -380.56994 -310.09662 -47.335772 -552.5713 -330.38279 -380.56994 0 1447800 -380.57042 -380.57042 6.4758376 12.759967 -1.9354412 8.6029869 -380.57042 0 1447900 -380.57042 -380.57042 -1.3486598 -1.1603911 -1.4679028 -1.4176855 -380.57042 0 1448000 -380.57042 -380.57042 0.099303849 0.11621082 0.25694881 -0.075248083 -380.57042 0 1448100 -380.57042 -380.57042 0.00027563946 0.01019355 0.0032794814 -0.012646113 -380.57042 0 1448200 -380.57042 -380.57042 -0.00020673847 4.0330501e-05 -0.00042563365 -0.00023491225 -380.57042 0 1448300 -380.57042 -380.57042 -5.6222989e-08 -1.2107462e-07 -2.7100075e-08 -2.0494269e-08 -380.57042 0 1448307 -380.57042 -380.57042 4.8554114e-08 -7.9758324e-08 1.1014212e-07 1.1527854e-07 -380.57042 0 Loop time of 0.699783 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.569771329 -380.570417751 -380.570417751 Force two-norm initial, final = 0.43398 3.85941e-10 Force max component initial, final = 0.404337 1.00674e-10 Final line search alpha, max atom move = 1 1.00674e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59251 | 0.59251 | 0.59251 | 0.0 | 84.67 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 3.30 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 2.89 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.06311 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448307 -380.52315 -380.52315 38.131929 -337.54272 230.25632 221.6822 -380.52315 0 1448400 -380.52331 -380.52331 7.6838059 9.7968373 7.2465434 6.0080369 -380.52331 0 1448500 -380.52331 -380.52331 -0.998922 -0.58739722 -1.2407891 -1.1685796 -380.52331 0 1448600 -380.52331 -380.52331 0.049133977 0.34110943 -0.082109264 -0.11159824 -380.52331 0 1448700 -380.52331 -380.52331 0.33794185 0.21579907 0.33239509 0.46563141 -380.52331 0 1448800 -380.52331 -380.52331 0.0024236332 -0.022759706 0.017083164 0.012947442 -380.52331 0 1448900 -380.52331 -380.52331 0.00041824743 0.00056911068 0.00019936556 0.00048626606 -380.52331 0 1449000 -380.52331 -380.52331 1.7781282e-06 8.31903e-06 6.4589046e-06 -9.4435498e-06 -380.52331 0 1449100 -380.52331 -380.52331 -2.9116385e-09 -7.2084714e-09 -3.7167287e-09 2.1902846e-09 -380.52331 0 1449189 -380.52331 -380.52331 -5.4428471e-09 -5.1685835e-09 -5.7232323e-09 -5.4367253e-09 -380.52331 0 Loop time of 1.02347 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.523151846 -380.523312757 -380.523312757 Force two-norm initial, final = 0.406741 8.66834e-12 Force max component initial, final = 0.294723 4.99643e-12 Final line search alpha, max atom move = 1 4.99643e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88724 | 0.88724 | 0.88724 | 0.0 | 86.69 Neigh | 0.010495 | 0.010495 | 0.010495 | 0.0 | 1.03 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 2.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.10 Other | | 0.0956 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449189 -380.4587 -380.4587 145.74439 -221.96563 237.22873 421.97006 -380.4587 0 1449200 -380.45909 -380.45909 -51.466496 -51.780229 -53.042931 -49.576328 -380.45909 0 1449300 -380.4592 -380.4592 -2.467551 -5.3792222 0.47003971 -2.4934705 -380.4592 0 1449400 -380.4592 -380.4592 0.57011161 0.78213951 1.9196862 -0.99149092 -380.4592 0 1449500 -380.4592 -380.4592 0.68730679 0.70401746 1.3630964 -0.0051934577 -380.4592 0 1449600 -380.4592 -380.4592 -0.049607231 -0.088847068 -0.009724591 -0.050250035 -380.4592 0 1449700 -380.4592 -380.4592 -1.3570469e-06 -4.9137786e-06 -1.7199504e-06 2.5625885e-06 -380.4592 0 1449800 -380.4592 -380.4592 6.0276528e-08 2.689281e-08 1.0070192e-08 1.4386658e-07 -380.4592 0 1449848 -380.4592 -380.4592 7.2864234e-10 1.3076129e-09 6.5971393e-10 2.1860015e-10 -380.4592 0 Loop time of 0.793914 on 1 procs for 659 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 = -380.458696467 -380.459202768 -380.459202768 Force two-norm initial, final = 0.469863 1.71418e-12 Force max component initial, final = 0.368448 1.1421e-12 Final line search alpha, max atom move = 1 1.1421e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66562 | 0.66562 | 0.66562 | 0.0 | 83.84 Neigh | 0.032405 | 0.032405 | 0.032405 | 0.0 | 4.08 Comm | 0.023262 | 0.023262 | 0.023262 | 0.0 | 2.93 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.07167 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1449848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449848 -380.38467 -380.38467 200.49193 -199.66815 217.77845 583.36549 -380.38467 0 1449900 -380.38574 -380.38574 30.506457 59.785918 3.4675252 28.265927 -380.38574 0 1450000 -380.38578 -380.38578 -0.76529606 0.60541396 -3.4062152 0.50491302 -380.38578 0 1450100 -380.38578 -380.38578 -1.2292884 -0.27879373 -1.4809255 -1.9281458 -380.38578 0 1450200 -380.38578 -380.38578 -0.11743581 0.21123158 -0.195005 -0.36853401 -380.38578 0 1450300 -380.38578 -380.38578 -0.0025613521 -0.0013621283 -0.0039525992 -0.0023693289 -380.38578 0 1450400 -380.38578 -380.38578 -5.2032519e-06 -5.3329529e-06 9.1114321e-06 -1.9388235e-05 -380.38578 0 1450459 -380.38578 -380.38578 6.6505474e-08 2.9284751e-07 -2.8109845e-08 -6.5221247e-08 -380.38578 0 Loop time of 0.757176 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38467489 -380.385782088 -380.385782088 Force two-norm initial, final = 0.581161 3.39444e-10 Force max component initial, final = 0.509419 2.55809e-10 Final line search alpha, max atom move = 1 2.55809e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63743 | 0.63743 | 0.63743 | 0.0 | 84.19 Neigh | 0.026962 | 0.026962 | 0.026962 | 0.0 | 3.56 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 2.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.10 Other | | 0.06955 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450459 -380.3108 -380.3108 209.33819 -194.96849 194.54276 628.4403 -380.3108 0 1450500 -380.31218 -380.31218 11.58893 10.7048 16.990587 7.0714041 -380.31218 0 1450600 -380.31222 -380.31222 2.1481668 3.1990874 -0.37202936 3.6174424 -380.31222 0 1450700 -380.31222 -380.31222 0.88645294 0.23982608 0.43021251 1.9893202 -380.31222 0 1450800 -380.31222 -380.31222 -0.45085115 -0.80685342 -0.6776931 0.13199306 -380.31222 0 1450900 -380.31222 -380.31222 -0.00020270551 -0.0083749381 -0.0078332815 0.015600103 -380.31222 0 1451000 -380.31222 -380.31222 -4.9150097e-05 -4.3381665e-05 -4.9879577e-05 -5.4189047e-05 -380.31222 0 1451100 -380.31222 -380.31222 -2.0657478e-07 -3.0350843e-07 -2.7232557e-07 -4.3890357e-08 -380.31222 0 1451163 -380.31222 -380.31222 1.4163303e-08 -6.7351774e-08 5.9873165e-09 1.0385437e-07 -380.31222 0 Loop time of 0.880611 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.310801881 -380.312220133 -380.312220133 Force two-norm initial, final = 0.611954 1.08553e-10 Force max component initial, final = 0.548852 9.06901e-11 Final line search alpha, max atom move = 1 9.06901e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73956 | 0.73956 | 0.73956 | 0.0 | 83.98 Neigh | 0.034194 | 0.034194 | 0.034194 | 0.0 | 3.88 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 2.90 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.08032 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1451163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451163 -380.2452 -380.2452 129.92128 -297.58364 158.0514 529.29608 -380.2452 0 1451200 -380.24622 -380.24622 -8.598988 -13.022557 -9.8709682 -2.9034391 -380.24622 0 1451300 -380.24627 -380.24627 -6.2336511 -4.9993147 -6.8643942 -6.8372445 -380.24627 0 1451400 -380.24627 -380.24627 -0.65793414 0.26288204 -0.26957331 -1.9671111 -380.24627 0 1451500 -380.24627 -380.24627 -0.11304224 -0.009056982 0.043433539 -0.37350327 -380.24627 0 1451600 -380.24627 -380.24627 -0.0064025001 0.010320185 0.0055434725 -0.035071158 -380.24627 0 1451700 -380.24627 -380.24627 -0.0004848229 -0.00071249822 -0.00058720788 -0.00015476258 -380.24627 0 1451800 -380.24627 -380.24627 -9.5002807e-08 -5.240204e-07 6.9801914e-10 2.3831396e-07 -380.24627 0 1451900 -380.24627 -380.24627 7.2616395e-07 6.0187442e-07 7.6208559e-07 8.1453183e-07 -380.24627 0 1451966 -380.24627 -380.24627 -5.5048105e-09 -7.1455169e-09 -4.1650003e-09 -5.2039141e-09 -380.24627 0 Loop time of 0.954484 on 1 procs for 803 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.245196047 -380.246266887 -380.246266887 Force two-norm initial, final = 0.558244 1.08855e-11 Force max component initial, final = 0.462332 6.24338e-12 Final line search alpha, max atom move = 1 6.24338e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81366 | 0.81366 | 0.81366 | 0.0 | 85.25 Neigh | 0.026376 | 0.026376 | 0.026376 | 0.0 | 2.76 Comm | 0.027147 | 0.027147 | 0.027147 | 0.0 | 2.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.08625 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1451966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451966 -380.19198 -380.19198 20.431628 -388.50453 102.5018 347.29761 -380.19198 0 1452000 -380.19245 -380.19245 -40.21448 -46.434799 -28.553457 -45.655183 -380.19245 0 1452100 -380.19248 -380.19248 2.7282555 1.399723 2.4204706 4.3645729 -380.19248 0 1452200 -380.19248 -380.19248 0.34112027 0.23795977 0.1939244 0.59147664 -380.19248 0 1452300 -380.19248 -380.19248 0.24928104 0.078095274 0.14250468 0.52724315 -380.19248 0 1452400 -380.19248 -380.19248 -0.0019609727 0.001683621 -0.0096410056 0.0020744663 -380.19248 0 1452467 -380.19248 -380.19248 0.012794921 0.0011064973 0.029622926 0.0076553408 -380.19248 0 Loop time of 0.628959 on 1 procs for 501 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 = -380.191975516 -380.192477881 -380.192477881 Force two-norm initial, final = 0.469137 2.68922e-05 Force max component initial, final = 0.339386 2.58765e-05 Final line search alpha, max atom move = 1 2.58765e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50503 | 0.50503 | 0.50503 | 0.0 | 80.30 Neigh | 0.050412 | 0.050412 | 0.050412 | 0.0 | 8.02 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 3.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.10 Other | | 0.0537 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452467 -380.15603 -380.15603 -26.908474 -284.86088 41.770352 162.3651 -380.15603 0 1452500 -380.15616 -380.15616 -11.778265 -5.3197403 -6.6428694 -23.372184 -380.15616 0 1452600 -380.15617 -380.15617 0.22788157 -0.63355882 0.028217814 1.2889857 -380.15617 0 1452700 -380.15617 -380.15617 0.235114 1.2785306 -0.0094027705 -0.5637858 -380.15617 0 1452800 -380.15617 -380.15617 0.17524799 0.56921437 0.089858335 -0.13332875 -380.15617 0 1452900 -380.15617 -380.15617 -0.0099917607 -0.011799388 -0.010144463 -0.0080314314 -380.15617 0 1453000 -380.15617 -380.15617 -0.0022241695 -0.002418787 -0.0024340901 -0.0018196313 -380.15617 0 1453100 -380.15617 -380.15617 -0.00020827359 -0.00014789264 -0.00022642879 -0.00025049934 -380.15617 0 1453137 -380.15617 -380.15617 0.00065422697 0.00066203367 0.00088575744 0.00041488982 -380.15617 0 Loop time of 0.791613 on 1 procs for 670 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 = -380.156031984 -380.156171821 -380.156171821 Force two-norm initial, final = 0.290909 1.0406e-06 Force max component initial, final = 0.248852 7.73741e-07 Final line search alpha, max atom move = 1 7.73741e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68383 | 0.68383 | 0.68383 | 0.0 | 86.38 Neigh | 0.012634 | 0.012634 | 0.012634 | 0.0 | 1.60 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 2.80 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.07207 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453137 -380.14219 -380.14219 -40.7359 -91.577692 -17.988424 -12.641584 -380.14219 0 1453200 -380.1422 -380.1422 -0.2996767 -0.012810096 -0.75452905 -0.13169097 -380.1422 0 1453300 -380.1422 -380.1422 0.83298049 -0.33858666 0.6908274 2.1467007 -380.1422 0 1453400 -380.1422 -380.1422 -0.00096579245 -0.090704922 0.22851417 -0.14070662 -380.1422 0 1453500 -380.1422 -380.1422 0.1391485 0.34073566 0.40896788 -0.33225803 -380.1422 0 1453568 -380.1422 -380.1422 0.00064580261 0.00061969637 -0.00029502156 0.001612733 -380.1422 0 Loop time of 0.514571 on 1 procs for 431 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 = -380.142188049 -380.142203988 -380.142203988 Force two-norm initial, final = 0.0830308 3.2431e-06 Force max component initial, final = 0.0800004 1.4088e-06 Final line search alpha, max atom move = 1 1.4088e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44839 | 0.44839 | 0.44839 | 0.0 | 87.14 Neigh | 0.0038552 | 0.0038552 | 0.0038552 | 0.0 | 0.75 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 2.77 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04745 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1453568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453568 -380.1521 -380.1521 -44.758529 111.4863 -75.026927 -170.73496 -380.1521 0 1453600 -380.15222 -380.15222 -13.532083 -23.684428 5.3098754 -22.221696 -380.15222 0 1453700 -380.15223 -380.15223 0.56465803 0.67391899 0.40127698 0.61877813 -380.15223 0 1453800 -380.15223 -380.15223 0.09447939 0.044593773 0.13975322 0.099091174 -380.15223 0 1453900 -380.15223 -380.15223 0.12937849 0.28882118 0.1222595 -0.022945199 -380.15223 0 1454000 -380.15223 -380.15223 0.011031957 0.010202411 0.011470915 0.011422546 -380.15223 0 1454100 -380.15223 -380.15223 -0.00011178706 -1.7320724e-05 -6.2329012e-05 -0.00025571146 -380.15223 0 1454200 -380.15223 -380.15223 7.2216792e-06 6.9861753e-06 3.4712843e-06 1.1207578e-05 -380.15223 0 1454300 -380.15223 -380.15223 -5.1516794e-08 -3.0092384e-08 6.2444928e-08 -1.8690293e-07 -380.15223 0 1454366 -380.15223 -380.15223 9.1534807e-09 1.7965351e-08 1.0652523e-08 -1.1574324e-09 -380.15223 0 Loop time of 0.962273 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.152099252 -380.152234857 -380.152234857 Force two-norm initial, final = 0.193151 1.89275e-11 Force max component initial, final = 0.149146 1.56919e-11 Final line search alpha, max atom move = 1 1.56919e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82962 | 0.82962 | 0.82962 | 0.0 | 86.22 Neigh | 0.017175 | 0.017175 | 0.017175 | 0.0 | 1.78 Comm | 0.026771 | 0.026771 | 0.026771 | 0.0 | 2.78 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.08761 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454366 -380.18389 -380.18389 -68.846072 244.67834 -130.10739 -321.10916 -380.18389 0 1454400 -380.18434 -380.18434 -31.245081 -27.796238 -23.690513 -42.248492 -380.18434 0 1454500 -380.18437 -380.18437 3.0707509 2.3455886 3.4204429 3.4462211 -380.18437 0 1454600 -380.18437 -380.18437 0.11288093 -0.37992428 0.22141027 0.49715681 -380.18437 0 1454700 -380.18437 -380.18437 0.2899662 0.18229054 0.25296766 0.4346404 -380.18437 0 1454800 -380.18437 -380.18437 -0.0099884153 -0.075682813 0.051005303 -0.0052877352 -380.18437 0 1454900 -380.18437 -380.18437 -0.0033509161 -0.012719066 0.0050107963 -0.0023444789 -380.18437 0 1455000 -380.18437 -380.18437 -0.0014874631 -0.0022984081 -0.001367095 -0.00079688629 -380.18437 0 1455100 -380.18437 -380.18437 -6.1998868e-08 -1.3516112e-05 1.2461622e-05 8.684939e-07 -380.18437 0 1455200 -380.18437 -380.18437 8.202483e-08 4.1002736e-08 1.1470732e-07 9.0364439e-08 -380.18437 0 1455267 -380.18437 -380.18437 4.568103e-09 8.5856515e-09 3.0915188e-09 2.0271388e-09 -380.18437 0 Loop time of 1.08448 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.183889746 -380.184367245 -380.184367245 Force two-norm initial, final = 0.376538 8.9526e-12 Force max component initial, final = 0.280493 7.498e-12 Final line search alpha, max atom move = 1 7.498e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93358 | 0.93358 | 0.93358 | 0.0 | 86.09 Neigh | 0.020486 | 0.020486 | 0.020486 | 0.0 | 1.89 Comm | 0.030559 | 0.030559 | 0.030559 | 0.0 | 2.82 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.09 Other | | 0.09865 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455267 -380.23429 -380.23429 -151.1438 202.38398 -181.68385 -474.13154 -380.23429 0 1455300 -380.23525 -380.23525 -22.87652 -13.911946 -17.492977 -37.224635 -380.23525 0 1455400 -380.23533 -380.23533 -0.40341228 -1.2339816 -0.17710352 0.20084828 -380.23533 0 1455500 -380.23533 -380.23533 -1.2990238 -2.1942499 -2.0781464 0.37532486 -380.23533 0 1455600 -380.23533 -380.23533 2.3933714 3.0214335 1.9765481 2.1821326 -380.23533 0 1455700 -380.23533 -380.23533 0.46465388 0.35296414 0.33811425 0.70288325 -380.23533 0 1455793 -380.23533 -380.23533 -0.002509768 -0.020966469 -0.0033332007 0.016770365 -380.23533 0 Loop time of 0.693884 on 1 procs for 526 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 = -380.234292507 -380.235332016 -380.235332016 Force two-norm initial, final = 0.487991 2.81259e-05 Force max component initial, final = 0.414129 1.83078e-05 Final line search alpha, max atom move = 1 1.83078e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55101 | 0.55101 | 0.55101 | 0.0 | 79.41 Neigh | 0.062635 | 0.062635 | 0.062635 | 0.0 | 9.03 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 3.04 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.05841 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455793 -380.29976 -380.29976 -203.94543 160.67718 -220.296 -552.21746 -380.29976 0 1455800 -380.30063 -380.30063 -17.483977 -14.271351 -59.37917 21.198588 -380.30063 0 1455900 -380.30111 -380.30111 -4.9974606 -5.7693598 -3.6268737 -5.5961483 -380.30111 0 1456000 -380.30111 -380.30111 -2.709355 -2.9139163 -2.1644651 -3.0496836 -380.30111 0 1456100 -380.30111 -380.30111 -0.3755092 -0.87562399 -0.67959625 0.42869263 -380.30111 0 1456200 -380.30111 -380.30111 0.072058849 0.058729779 0.0851738 0.072272968 -380.30111 0 1456300 -380.30111 -380.30111 0.00026361027 0.0012993655 0.00037045597 -0.00087899068 -380.30111 0 1456400 -380.30111 -380.30111 -0.00038755158 0.00036396404 -0.00076622571 -0.00076039306 -380.30111 0 1456500 -380.30111 -380.30111 2.1334272e-07 -6.0184783e-07 1.0208163e-06 2.2105973e-07 -380.30111 0 1456600 -380.30111 -380.30111 1.1751366e-08 1.1357274e-08 9.5850482e-10 2.2938318e-08 -380.30111 0 1456648 -380.30111 -380.30111 1.1237387e-08 2.5540251e-08 4.7433004e-09 3.4286099e-09 -380.30111 0 Loop time of 1.09888 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.299758058 -380.301113677 -380.301113677 Force two-norm initial, final = 0.550531 2.59324e-11 Force max component initial, final = 0.482261 2.22973e-11 Final line search alpha, max atom move = 1 2.22973e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9059 | 0.9059 | 0.9059 | 0.0 | 82.44 Neigh | 0.062788 | 0.062788 | 0.062788 | 0.0 | 5.71 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 2.96 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.09 Other | | 0.09639 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456648 -380.3719 -380.3719 -165.44877 235.39112 -251.25849 -480.47894 -380.3719 0 1456700 -380.37282 -380.37282 56.709316 98.898566 30.581552 40.647829 -380.37282 0 1456800 -380.37286 -380.37286 -1.1265887 -1.5108663 -1.1324106 -0.736489 -380.37286 0 1456900 -380.37286 -380.37286 -0.0090498646 -0.056516636 -0.0072131142 0.036580157 -380.37286 0 1456940 -380.37286 -380.37286 -0.024024766 -0.023328654 -0.087509255 0.038763611 -380.37286 0 Loop time of 0.402291 on 1 procs for 292 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 = -380.371898448 -380.372864408 -380.372864408 Force two-norm initial, final = 0.525656 9.22542e-05 Force max component initial, final = 0.419533 7.64078e-05 Final line search alpha, max atom move = 1 7.64078e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31663 | 0.31663 | 0.31663 | 0.0 | 78.71 Neigh | 0.039294 | 0.039294 | 0.039294 | 0.0 | 9.77 Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 3.08 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.08 Other | | 0.03356 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456940 -380.43904 -380.43904 -85.241652 316.07528 -279.49932 -292.30091 -380.43904 0 1457000 -380.4394 -380.4394 -14.066158 -21.655973 -2.8859455 -17.656554 -380.4394 0 1457100 -380.4394 -380.4394 -0.33596367 0.29836914 -1.3768023 0.07054209 -380.4394 0 1457200 -380.4394 -380.4394 0.4633671 0.67992812 0.21114338 0.4990298 -380.4394 0 1457300 -380.4394 -380.4394 0.076391046 0.078069827 0.075640074 0.075463238 -380.4394 0 1457400 -380.4394 -380.4394 3.067208e-05 3.2055746e-05 2.9717687e-05 3.0242807e-05 -380.4394 0 1457500 -380.4394 -380.4394 -2.5214601e-08 1.0641608e-07 -4.4078253e-08 -1.3798163e-07 -380.4394 0 1457535 -380.4394 -380.4394 -1.538947e-09 -7.7564406e-10 3.3386365e-09 -7.1798334e-09 -380.4394 0 Loop time of 0.74264 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.439041799 -380.439404616 -380.439404616 Force two-norm initial, final = 0.451572 7.76263e-12 Force max component initial, final = 0.275944 6.2687e-12 Final line search alpha, max atom move = 1 6.2687e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63896 | 0.63896 | 0.63896 | 0.0 | 86.04 Neigh | 0.015229 | 0.015229 | 0.015229 | 0.0 | 2.05 Comm | 0.020819 | 0.020819 | 0.020819 | 0.0 | 2.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.06681 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1457535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457535 -380.4907 -380.4907 31.831142 457.81208 -276.62039 -85.698257 -380.4907 0 1457600 -380.49082 -380.49082 0.94983579 4.8179416 -0.5910114 -1.3774228 -380.49082 0 1457700 -380.49082 -380.49082 -0.96119146 -2.1752825 0.28789539 -0.99618731 -380.49082 0 1457800 -380.49082 -380.49082 -0.35557974 -1.9125999 -0.4694705 1.3153312 -380.49082 0 1457900 -380.49082 -380.49082 -0.0054729234 -0.0016960193 -0.010518465 -0.0042042865 -380.49082 0 1458000 -380.49082 -380.49082 -0.00019413195 -0.00090486662 -0.00051161547 0.00083408623 -380.49082 0 1458100 -380.49082 -380.49082 -1.5947427e-07 -1.358338e-06 -1.2067919e-07 1.0005944e-06 -380.49082 0 1458200 -380.49082 -380.49082 7.4051321e-10 3.3280767e-11 1.9066e-09 2.8165882e-10 -380.49082 0 1458300 -380.49082 -380.49082 2.3832785e-10 1.2635406e-09 1.2434516e-10 -6.7290226e-10 -380.49082 0 1458315 -380.49082 -380.49082 -3.515977e-09 -2.776854e-11 -1.1129665e-08 6.0950232e-10 -380.49082 0 Loop time of 0.937588 on 1 procs for 780 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 = -380.490699227 -380.490824978 -380.490824978 Force two-norm initial, final = 0.473144 1.0029e-11 Force max component initial, final = 0.399658 9.7185e-12 Final line search alpha, max atom move = 1 9.7185e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81513 | 0.81513 | 0.81513 | 0.0 | 86.94 Neigh | 0.0097826 | 0.0097826 | 0.0097826 | 0.0 | 1.04 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 2.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.08582 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458315 -380.52095 -380.52095 129.44113 570.05668 -260.18323 78.449939 -380.52095 0 1458400 -380.52113 -380.52113 0.0026139447 2.7600074 -5.7697349 3.0175694 -380.52113 0 1458500 -380.52113 -380.52113 -2.5890079 -3.4293203 -1.08897 -3.2487334 -380.52113 0 1458600 -380.52113 -380.52113 0.037234687 1.6926908 -0.8942709 -0.6867158 -380.52113 0 1458700 -380.52113 -380.52113 -0.0021708398 -0.010537925 -0.0033579876 0.0073833933 -380.52113 0 1458800 -380.52113 -380.52113 8.2109e-05 0.00048136469 -0.00011228184 -0.00012275585 -380.52113 0 1458900 -380.52113 -380.52113 -1.6979258e-05 -6.3994426e-05 -9.1590268e-05 0.00010464692 -380.52113 0 1459000 -380.52113 -380.52113 7.9579657e-08 4.0084836e-08 2.7309462e-07 -7.4440488e-08 -380.52113 0 1459094 -380.52113 -380.52113 -5.0862699e-09 -3.3312524e-10 -7.9882698e-09 -6.9374146e-09 -380.52113 0 Loop time of 0.936511 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.520954174 -380.521131575 -380.521131575 Force two-norm initial, final = 0.552007 1.4938e-11 Force max component initial, final = 0.497654 6.97623e-12 Final line search alpha, max atom move = 1 6.97623e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80414 | 0.80414 | 0.80414 | 0.0 | 85.87 Neigh | 0.020477 | 0.020477 | 0.020477 | 0.0 | 2.19 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 2.81 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.10 Other | | 0.08449 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459094 -380.52779 -380.52779 173.28109 583.05345 -264.75037 201.54019 -380.52779 0 1459100 -380.52802 -380.52802 65.819017 182.43452 82.222593 -67.200067 -380.52802 0 1459200 -380.52809 -380.52809 3.0087682 0.83643964 4.9054241 3.2844408 -380.52809 0 1459300 -380.52809 -380.52809 1.4160732 0.71299795 2.2738275 1.2613942 -380.52809 0 1459400 -380.52809 -380.52809 -0.081405638 -0.072239982 0.13685332 -0.30883026 -380.52809 0 1459500 -380.52809 -380.52809 0.0067498543 0.0097540541 0.0016865792 0.0088089295 -380.52809 0 1459600 -380.52809 -380.52809 0.00011577776 8.0304689e-05 -6.306296e-05 0.00033009157 -380.52809 0 1459637 -380.52809 -380.52809 -9.8911818e-05 -5.1515482e-05 -0.00014134059 -0.00010387938 -380.52809 0 Loop time of 0.666588 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 = -380.527788895 -380.528088924 -380.528088924 Force two-norm initial, final = 0.587711 1.59872e-07 Force max component initial, final = 0.509046 1.23452e-07 Final line search alpha, max atom move = 1 1.23452e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56487 | 0.56487 | 0.56487 | 0.0 | 84.74 Neigh | 0.022382 | 0.022382 | 0.022382 | 0.0 | 3.36 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 2.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.0595 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459637 -380.51058 -380.51058 142.51715 466.1593 -309.65325 271.04539 -380.51058 0 1459700 -380.51095 -380.51095 4.6907558 11.701824 6.5795471 -4.2091032 -380.51095 0 1459800 -380.51096 -380.51096 0.34253629 1.7551614 0.59402423 -1.3215768 -380.51096 0 1459900 -380.51096 -380.51096 -0.57456824 -0.73455692 -1.3214672 0.3323194 -380.51096 0 1460000 -380.51096 -380.51096 0.16598192 1.4903284 -0.82087868 -0.17150399 -380.51096 0 1460029 -380.51096 -380.51096 0.0067592394 -0.01630753 -0.022898358 0.059483606 -380.51096 0 Loop time of 0.501152 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510580805 -380.510957411 -380.510957411 Force two-norm initial, final = 0.545209 8.68456e-05 Force max component initial, final = 0.407042 5.19396e-05 Final line search alpha, max atom move = 1 5.19396e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4155 | 0.4155 | 0.4155 | 0.0 | 82.91 Neigh | 0.026809 | 0.026809 | 0.026809 | 0.0 | 5.35 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 2.94 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.08 Other | | 0.04359 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460029 -380.46903 -380.46903 91.666157 291.22799 -334.26298 318.03346 -380.46903 0 1460100 -380.46946 -380.46946 7.3569622 6.1237217 8.8249334 7.1222316 -380.46946 0 1460200 -380.46947 -380.46947 0.4801148 0.68219157 1.8361063 -1.0779535 -380.46947 0 1460300 -380.46947 -380.46947 0.010847439 0.065943419 0.047379902 -0.080781005 -380.46947 0 1460400 -380.46947 -380.46947 0.00034632072 0.00028649234 0.0002833396 0.00046913022 -380.46947 0 1460500 -380.46947 -380.46947 2.780438e-09 2.8640493e-08 1.4984489e-07 -1.7014407e-07 -380.46947 0 1460600 -380.46947 -380.46947 -2.6284562e-09 4.5085391e-09 -5.3251296e-09 -7.0687783e-09 -380.46947 0 1460620 -380.46947 -380.46947 2.6637282e-09 1.0198639e-08 -3.0194221e-09 8.1196793e-10 -380.46947 0 Loop time of 0.752572 on 1 procs for 591 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 = -380.46903345 -380.469470112 -380.469470112 Force two-norm initial, final = 0.479596 9.65572e-12 Force max component initial, final = 0.291907 8.9055e-12 Final line search alpha, max atom move = 1 8.9055e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62596 | 0.62596 | 0.62596 | 0.0 | 83.18 Neigh | 0.038046 | 0.038046 | 0.038046 | 0.0 | 5.06 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 2.89 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06601 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460620 -380.40426 -380.40426 66.386912 136.27209 -301.05237 363.94101 -380.40426 0 1460700 -380.40477 -380.40477 -0.84043834 -0.087714724 -0.36531515 -2.0682852 -380.40477 0 1460800 -380.40478 -380.40478 0.18411508 0.98751072 -0.44506665 0.0099011631 -380.40478 0 1460900 -380.40478 -380.40478 -0.10898093 -0.30258454 0.39183397 -0.41619224 -380.40478 0 1461000 -380.40478 -380.40478 0.08673719 0.31646506 -0.23335118 0.17709769 -380.40478 0 1461100 -380.40478 -380.40478 -4.0621821e-06 0.00031342724 -9.6631536e-05 -0.00022898225 -380.40478 0 1461183 -380.40478 -380.40478 -8.531921e-07 -3.2716676e-07 -4.5159178e-06 2.2835082e-06 -380.40478 0 Loop time of 0.704029 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404256083 -380.404776632 -380.404776632 Force two-norm initial, final = 0.43399 4.82785e-09 Force max component initial, final = 0.317852 3.94519e-09 Final line search alpha, max atom move = 1 3.94519e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59346 | 0.59346 | 0.59346 | 0.0 | 84.29 Neigh | 0.027383 | 0.027383 | 0.027383 | 0.0 | 3.89 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 2.85 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.10 Other | | 0.06232 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461183 -380.31865 -380.31865 46.793585 -10.211976 -240.91587 391.5086 -380.31865 0 1461200 -380.31912 -380.31912 -9.3335672 -81.915312 -65.929681 119.84429 -380.31912 0 1461300 -380.31923 -380.31923 -4.0770033 -6.8167261 -9.8480491 4.4337652 -380.31923 0 1461400 -380.31923 -380.31923 -0.48321441 0.042125037 1.0829645 -2.5747327 -380.31923 0 1461500 -380.31923 -380.31923 0.8836501 0.94223842 0.80439057 0.90432132 -380.31923 0 1461600 -380.31923 -380.31923 -1.0080462 -0.48388196 -1.8306941 -0.70956258 -380.31923 0 1461700 -380.31923 -380.31923 0.0001282387 -0.00026150977 1.1905442e-05 0.00063432042 -380.31923 0 1461800 -380.31923 -380.31923 -2.1508586e-06 3.386913e-05 -2.8136982e-05 -1.2184724e-05 -380.31923 0 1461870 -380.31923 -380.31923 -1.6861941e-10 -1.5258962e-07 7.4482734e-08 7.7601023e-08 -380.31923 0 Loop time of 0.942109 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.318648181 -380.31923458 -380.31923458 Force two-norm initial, final = 0.407997 1.69504e-10 Force max component initial, final = 0.341954 1.33286e-10 Final line search alpha, max atom move = 1 1.33286e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73609 | 0.73609 | 0.73609 | 0.0 | 78.13 Neigh | 0.096831 | 0.096831 | 0.096831 | 0.0 | 10.28 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 3.12 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.07886 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1461870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461870 -380.21496 -380.21496 26.595021 -150.03064 -178.72054 408.53624 -380.21496 0 1461900 -380.2156 -380.2156 -2.8846388 -0.93093935 1.6303536 -9.3533306 -380.2156 0 1462000 -380.21565 -380.21565 0.97621723 3.198523 1.1998666 -1.4697379 -380.21565 0 1462100 -380.21565 -380.21565 1.4786706 0.17667898 1.5838509 2.6754818 -380.21565 0 1462200 -380.21565 -380.21565 1.180023 0.78735084 2.0187083 0.7340099 -380.21565 0 1462300 -380.21565 -380.21565 0.02727564 0.042953202 0.010829793 0.028043925 -380.21565 0 1462400 -380.21565 -380.21565 -1.3772106e-05 3.5185029e-05 -6.6403424e-05 -1.0097924e-05 -380.21565 0 1462472 -380.21565 -380.21565 1.1693156e-08 -1.4856628e-08 -8.6034074e-08 1.3597017e-07 -380.21565 0 Loop time of 0.741643 on 1 procs for 602 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 = -380.214956479 -380.215650006 -380.215650006 Force two-norm initial, final = 0.419305 4.32465e-10 Force max component initial, final = 0.356848 1.18745e-10 Final line search alpha, max atom move = 1 1.18745e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6168 | 0.6168 | 0.6168 | 0.0 | 83.17 Neigh | 0.038473 | 0.038473 | 0.038473 | 0.0 | 5.19 Comm | 0.021375 | 0.021375 | 0.021375 | 0.0 | 2.88 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06417 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462472 -380.09603 -380.09603 9.0887752 -282.23541 -131.9386 441.44033 -380.09603 0 1462500 -380.09695 -380.09695 -43.9565 -60.648006 -28.193004 -43.028488 -380.09695 0 1462600 -380.09703 -380.09703 1.2034652 1.4704573 0.9376419 1.2022965 -380.09703 0 1462700 -380.09703 -380.09703 -0.13126989 -0.44334657 0.14331051 -0.093773609 -380.09703 0 1462800 -380.09703 -380.09703 -0.034286998 -0.18949605 5.5452691e-05 0.086579602 -380.09703 0 1462845 -380.09703 -380.09703 -0.13516605 -0.13750141 -0.10711771 -0.16087902 -380.09703 0 Loop time of 0.475165 on 1 procs for 373 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.096030028 -380.097026393 -380.097026393 Force two-norm initial, final = 0.483333 0.000217899 Force max component initial, final = 0.385607 0.000140501 Final line search alpha, max atom move = 1 0.000140501 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38799 | 0.38799 | 0.38799 | 0.0 | 81.65 Neigh | 0.031857 | 0.031857 | 0.031857 | 0.0 | 6.70 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 3.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.04055 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1462845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462845 -379.96521 -379.96521 -15.281855 -423.2862 -107.40379 484.84442 -379.96521 0 1462900 -379.96671 -379.96671 -9.0618556 2.6833298 -18.103464 -11.765433 -379.96671 0 1463000 -379.96674 -379.96674 -0.67506652 -0.42643365 -1.4620769 -0.136689 -379.96674 0 1463100 -379.96674 -379.96674 0.71728612 0.50984733 0.96444931 0.67756172 -379.96674 0 1463200 -379.96674 -379.96674 -0.039922735 -0.043704391 -0.034650722 -0.041413093 -379.96674 0 1463300 -379.96674 -379.96674 -0.00025029602 0.00044394458 0.00017106981 -0.0013659025 -379.96674 0 1463330 -379.96674 -379.96674 -0.00013138317 -0.00022645652 -4.5038067e-05 -0.00012265494 -379.96674 0 Loop time of 0.626834 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.965205084 -379.966737975 -379.966737975 Force two-norm initial, final = 0.584884 4.67957e-07 Force max component initial, final = 0.423538 1.97889e-07 Final line search alpha, max atom move = 1 1.97889e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52434 | 0.52434 | 0.52434 | 0.0 | 83.65 Neigh | 0.028354 | 0.028354 | 0.028354 | 0.0 | 4.52 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 2.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.05537 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463330 -379.8275 -379.8275 5.1769216 -449.59407 -58.549502 523.67434 -379.8275 0 1463400 -379.8296 -379.8296 3.3904842 4.3860178 23.192899 -17.407464 -379.8296 0 1463500 -379.82965 -379.82965 8.8046586 6.3922082 7.5880927 12.433675 -379.82965 0 1463600 -379.82965 -379.82965 0.5545785 -0.26114944 -0.57789383 2.5027788 -379.82965 0 1463700 -379.82965 -379.82965 0.059270363 -0.15061824 -0.08869114 0.41712046 -379.82965 0 1463800 -379.82965 -379.82965 -0.00030349562 -0.011207005 0.018811389 -0.0085148705 -379.82965 0 1463900 -379.82965 -379.82965 0.00073434204 0.0015798348 -0.00056741263 0.001190604 -379.82965 0 1464000 -379.82965 -379.82965 -1.3255727e-05 -9.5506752e-07 2.3609243e-05 -6.2421355e-05 -379.82965 0 1464100 -379.82965 -379.82965 -7.3488653e-08 6.8134161e-08 -2.2449552e-07 -6.4104598e-08 -379.82965 0 1464191 -379.82965 -379.82965 3.2709184e-08 1.3049307e-08 3.8100915e-08 4.697733e-08 -379.82965 0 Loop time of 1.14257 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.82750481 -379.829652363 -379.829652363 Force two-norm initial, final = 0.624806 5.44294e-11 Force max component initial, final = 0.457478 4.10296e-11 Final line search alpha, max atom move = 1 4.10296e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88637 | 0.88637 | 0.88637 | 0.0 | 77.58 Neigh | 0.12589 | 0.12589 | 0.12589 | 0.0 | 11.02 Comm | 0.036098 | 0.036098 | 0.036098 | 0.0 | 3.16 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.09301 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1464191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464191 -379.69081 -379.69081 71.79087 -358.16725 15.791328 557.74853 -379.69081 0 1464200 -379.69302 -379.69302 417.85317 345.8422 534.87428 372.84303 -379.69302 0 1464300 -379.69352 -379.69352 -9.0870082 -16.895131 -5.949854 -4.4160399 -379.69352 0 1464400 -379.69353 -379.69353 -0.62173273 -3.7904008 -1.6733356 3.5985382 -379.69353 0 1464500 -379.69353 -379.69353 1.0431406 1.2529634 0.61301101 1.2634473 -379.69353 0 1464600 -379.69353 -379.69353 0.12487719 0.1465182 0.051885754 0.17622761 -379.69353 0 1464700 -379.69353 -379.69353 -0.033848694 -0.055890987 -0.021908231 -0.023746864 -379.69353 0 1464800 -379.69353 -379.69353 7.1218079e-05 0.00062789435 0.00020040975 -0.00061464986 -379.69353 0 1464900 -379.69353 -379.69353 -1.9781252e-07 -5.8459285e-06 5.0954944e-06 1.5699654e-07 -379.69353 0 1465000 -379.69353 -379.69353 -5.50109e-08 7.2227127e-08 -2.3001797e-07 -7.241861e-09 -379.69353 0 1465050 -379.69353 -379.69353 -2.842333e-09 -7.9110828e-09 2.1953556e-09 -2.8112719e-09 -379.69353 0 Loop time of 1.06178 on 1 procs for 859 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.690812623 -379.6935338 -379.6935338 Force two-norm initial, final = 0.604473 9.28533e-12 Force max component initial, final = 0.487287 6.91472e-12 Final line search alpha, max atom move = 1 6.91472e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90307 | 0.90307 | 0.90307 | 0.0 | 85.05 Neigh | 0.033745 | 0.033745 | 0.033745 | 0.0 | 3.18 Comm | 0.029787 | 0.029787 | 0.029787 | 0.0 | 2.81 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.09 Other | | 0.09401 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1465050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465050 -379.56458 -379.56458 150.75076 -224.61675 90.052153 586.81686 -379.56458 0 1465100 -379.56765 -379.56765 15.286094 -16.572778 -49.354365 111.78543 -379.56765 0 1465200 -379.56771 -379.56771 5.1040115 0.49775062 3.7979123 11.016372 -379.56771 0 1465300 -379.56771 -379.56771 -0.20045328 -0.095631521 -1.0659507 0.56022235 -379.56771 0 1465400 -379.56771 -379.56771 -0.071608127 0.11639434 0.52482235 -0.85604108 -379.56771 0 1465500 -379.56771 -379.56771 0.010140007 0.0096392515 0.010252926 0.010527844 -379.56771 0 1465600 -379.56771 -379.56771 0.00012369102 0.00010234078 0.00011333864 0.00015539363 -379.56771 0 1465700 -379.56771 -379.56771 3.3855873e-06 1.6766423e-06 4.8511095e-07 7.9950087e-06 -379.56771 0 1465800 -379.56771 -379.56771 4.4984155e-08 -8.5197763e-08 8.2131552e-08 1.3801868e-07 -379.56771 0 1465900 -379.56771 -379.56771 -1.0748122e-08 -2.9385774e-08 1.278371e-08 -1.5642303e-08 -379.56771 0 1466000 -379.56771 -379.56771 2.0388456e-10 -1.056664e-10 7.6442087e-10 -4.7100778e-11 -379.56771 0 1466041 -379.56771 -379.56771 -8.5914112e-09 -3.5255932e-09 -1.6362311e-08 -5.8863291e-09 -379.56771 0 Loop time of 1.21115 on 1 procs for 991 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.564582744 -379.567711972 -379.567711972 Force two-norm initial, final = 0.582591 1.55676e-11 Force max component initial, final = 0.512774 1.43001e-11 Final line search alpha, max atom move = 1 1.43001e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 85.49 Neigh | 0.032146 | 0.032146 | 0.032146 | 0.0 | 2.65 Comm | 0.03393 | 0.03393 | 0.03393 | 0.0 | 2.80 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.10 Other | | 0.1082 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1466041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466041 -379.45753 -379.45753 213.77918 -113.6586 151.08619 603.90995 -379.45753 0 1466100 -379.46069 -379.46069 -2.3368103 -12.125374 6.439307 -1.3243634 -379.46069 0 1466200 -379.46074 -379.46074 -2.5958946 -6.2144478 11.261211 -12.834447 -379.46074 0 1466300 -379.46075 -379.46075 -0.37557925 -0.53072801 -0.031682831 -0.56432691 -379.46075 0 1466400 -379.46075 -379.46075 0.12641882 0.1438267 0.12601075 0.10941902 -379.46075 0 1466500 -379.46075 -379.46075 5.538651e-05 9.0002912e-05 7.046936e-05 5.687259e-06 -379.46075 0 1466571 -379.46075 -379.46075 -3.6158972e-06 -4.6308225e-06 -4.0394687e-06 -2.1774005e-06 -379.46075 0 Loop time of 0.669063 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.457528973 -379.460747159 -379.460747159 Force two-norm initial, final = 0.578436 5.72723e-09 Force max component initial, final = 0.527859 4.04964e-09 Final line search alpha, max atom move = 1 4.04964e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54501 | 0.54501 | 0.54501 | 0.0 | 81.46 Neigh | 0.045204 | 0.045204 | 0.045204 | 0.0 | 6.76 Comm | 0.020009 | 0.020009 | 0.020009 | 0.0 | 2.99 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.09 Other | | 0.05814 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466571 -379.37494 -379.37494 208.73853 -136.32624 189.05457 573.48724 -379.37494 0 1466600 -379.37731 -379.37731 -18.463457 -25.214791 -9.3006635 -20.874917 -379.37731 0 1466700 -379.37757 -379.37757 1.1122522 -0.23790879 8.9850697 -5.4104042 -379.37757 0 1466800 -379.37759 -379.37759 0.16587761 -4.0203038 -2.4785768 6.9965135 -379.37759 0 1466900 -379.37759 -379.37759 -0.0282104 -0.035429532 -0.07320435 0.024002681 -379.37759 0 1467000 -379.37759 -379.37759 -0.0012482489 -0.0066695318 -0.00014601142 0.0030707965 -379.37759 0 1467100 -379.37759 -379.37759 -0.00011526814 -9.5075386e-05 -0.00013710236 -0.00011362668 -379.37759 0 1467171 -379.37759 -379.37759 1.1036249e-06 -7.6404933e-06 2.4092691e-06 8.5420989e-06 -379.37759 0 Loop time of 0.795907 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.374939917 -379.377591037 -379.377591037 Force two-norm initial, final = 0.559212 1.03355e-08 Force max component initial, final = 0.501455 7.46908e-09 Final line search alpha, max atom move = 1 7.46908e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64272 | 0.64272 | 0.64272 | 0.0 | 80.75 Neigh | 0.059917 | 0.059917 | 0.059917 | 0.0 | 7.53 Comm | 0.02407 | 0.02407 | 0.02407 | 0.0 | 3.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.06835 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1467171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467171 -379.31587 -379.31587 121.04777 -302.80027 194.0167 471.92688 -379.31587 0 1467200 -379.31723 -379.31723 -51.963102 -112.27801 160.29612 -203.90741 -379.31723 0 1467300 -379.31744 -379.31744 -0.79601827 -1.8937235 -2.4025417 1.9082104 -379.31744 0 1467400 -379.31744 -379.31744 -2.8283639 -4.4594643 -3.0443117 -0.98131555 -379.31744 0 1467500 -379.31744 -379.31744 0.42090611 0.82793161 0.37726982 0.05751689 -379.31744 0 1467600 -379.31744 -379.31744 -0.00067490223 0.0046736763 -0.0094508693 0.0027524863 -379.31744 0 1467700 -379.31744 -379.31744 -2.5550052e-06 6.7233546e-07 1.4480444e-06 -9.7853955e-06 -379.31744 0 1467776 -379.31744 -379.31744 -1.0102193e-07 1.9452503e-07 -5.0994519e-08 -4.4659629e-07 -379.31744 0 Loop time of 0.742096 on 1 procs for 605 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 = -379.315867868 -379.317436966 -379.317436966 Force two-norm initial, final = 0.527556 5.07087e-10 Force max component initial, final = 0.412808 3.90619e-10 Final line search alpha, max atom move = 1 3.90619e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62074 | 0.62074 | 0.62074 | 0.0 | 83.65 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 4.66 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 2.88 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.06463 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467776 -379.27834 -379.27834 85.742725 -270.2844 154.58637 372.9262 -379.27834 0 1467800 -379.27899 -379.27899 69.448389 -14.758794 40.033856 183.07011 -379.27899 0 1467900 -379.27919 -379.27919 1.4373773 2.0504137 1.655576 0.60614202 -379.27919 0 1468000 -379.27919 -379.27919 0.81741031 -0.96599485 1.6956206 1.7226052 -379.27919 0 1468100 -379.27919 -379.27919 0.45692258 -0.027170482 0.6942613 0.70367692 -379.27919 0 1468200 -379.27919 -379.27919 0.00052435782 0.0020766077 -0.00057593591 7.2401659e-05 -379.27919 0 1468300 -379.27919 -379.27919 9.2520996e-06 7.0780666e-05 3.7995146e-05 -8.1019514e-05 -379.27919 0 1468353 -379.27919 -379.27919 -2.4431321e-07 4.7075386e-07 -8.0387881e-07 -3.9981469e-07 -379.27919 0 Loop time of 0.73602 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.278344417 -379.279187853 -379.279187853 Force two-norm initial, final = 0.42926 1.70606e-09 Force max component initial, final = 0.326302 7.0345e-10 Final line search alpha, max atom move = 1 7.0345e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60489 | 0.60489 | 0.60489 | 0.0 | 82.18 Neigh | 0.044601 | 0.044601 | 0.044601 | 0.0 | 6.06 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.06401 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1468353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468353 -379.26422 -379.26422 78.150547 -81.867732 66.232997 250.08637 -379.26422 0 1468400 -379.2645 -379.2645 -24.694503 -35.722576 -25.361957 -12.998976 -379.2645 0 1468500 -379.26453 -379.26453 -5.3207899 -4.7593639 -4.1677259 -7.0352799 -379.26453 0 1468600 -379.26453 -379.26453 -1.107152 -1.2496871 -0.42719292 -1.644576 -379.26453 0 1468700 -379.26453 -379.26453 -0.07344943 0.011289609 -0.070303715 -0.16133418 -379.26453 0 1468800 -379.26453 -379.26453 0.0011462277 0.0090370346 -0.0014006746 -0.004197677 -379.26453 0 1468900 -379.26453 -379.26453 -2.2665803e-06 3.2922586e-05 3.3969765e-05 -7.3692093e-05 -379.26453 0 1468995 -379.26453 -379.26453 2.486024e-07 1.7318392e-06 -6.3665247e-07 -3.4937949e-07 -379.26453 0 Loop time of 0.777571 on 1 procs for 642 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.264218333 -379.264528411 -379.264528411 Force two-norm initial, final = 0.239619 1.65329e-09 Force max component initial, final = 0.218869 1.516e-09 Final line search alpha, max atom move = 1 1.516e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65313 | 0.65313 | 0.65313 | 0.0 | 84.00 Neigh | 0.032588 | 0.032588 | 0.032588 | 0.0 | 4.19 Comm | 0.022546 | 0.022546 | 0.022546 | 0.0 | 2.90 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.06845 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1468995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468995 -379.27422 -379.27422 48.35664 120.49617 -45.878219 70.45197 -379.27422 0 1469000 -379.27425 -379.27425 -46.107275 24.786591 -86.278104 -76.830313 -379.27425 0 1469100 -379.27428 -379.27428 2.2043336 0.64557228 1.4587796 4.5086489 -379.27428 0 1469200 -379.27428 -379.27428 7.3477826 9.3754029 8.3847823 4.2831626 -379.27428 0 1469300 -379.27428 -379.27428 -0.022457771 -0.030960068 -0.025780943 -0.010632301 -379.27428 0 1469400 -379.27428 -379.27428 -0.00044738689 -0.0004227629 -0.00047630198 -0.00044309578 -379.27428 0 1469500 -379.27428 -379.27428 -4.175432e-07 -3.9800014e-07 -4.1946581e-07 -4.3516365e-07 -379.27428 0 1469528 -379.27428 -379.27428 2.0319989e-07 3.6485202e-07 2.4634077e-07 -1.5931154e-09 -379.27428 0 Loop time of 0.662382 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.274223209 -379.274282172 -379.274282172 Force two-norm initial, final = 0.129678 3.88092e-10 Force max component initial, final = 0.105471 3.19347e-10 Final line search alpha, max atom move = 1 3.19347e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56365 | 0.56365 | 0.56365 | 0.0 | 85.09 Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 2.80 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 2.89 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.06026 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 30 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 : 1469528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469528 -379.30688 -379.30688 -7.3207886 264.96888 -134.10161 -152.82964 -379.30688 0 1469600 -379.30721 -379.30721 -6.8475417 -13.286405 -21.36797 14.11175 -379.30721 0 1469700 -379.30722 -379.30722 -0.36097622 -0.74379172 -0.70805879 0.36892184 -379.30722 0 1469800 -379.30722 -379.30722 -0.46584946 -0.56106547 -0.60056602 -0.23591688 -379.30722 0 1469900 -379.30722 -379.30722 -0.022719666 0.042669584 -0.0065425704 -0.10428601 -379.30722 0 1470000 -379.30722 -379.30722 -0.00021595621 -0.000946825 0.00042752751 -0.00012857115 -379.30722 0 1470100 -379.30722 -379.30722 -2.7550047e-07 2.0966644e-06 -3.2219152e-06 2.9874934e-07 -379.30722 0 1470118 -379.30722 -379.30722 -1.2627347e-08 -9.468703e-08 -4.913256e-08 1.0593755e-07 -379.30722 0 Loop time of 0.746462 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.306880721 -379.307224446 -379.307224446 Force two-norm initial, final = 0.295715 1.41461e-10 Force max component initial, final = 0.231938 9.27363e-11 Final line search alpha, max atom move = 1 9.27363e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62395 | 0.62395 | 0.62395 | 0.0 | 83.59 Neigh | 0.033285 | 0.033285 | 0.033285 | 0.0 | 4.46 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 2.89 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.06683 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1470118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470118 -379.36102 -379.36102 -97.888137 272.85355 -167.64011 -398.87785 -379.36102 0 1470200 -379.36235 -379.36235 9.4331933 5.7160157 30.286896 -7.7033319 -379.36235 0 1470300 -379.36237 -379.36237 0.33312955 -1.5142694 -1.1773809 3.6910389 -379.36237 0 1470400 -379.36237 -379.36237 -0.070280715 -0.65937093 -0.61405277 1.0625815 -379.36237 0 1470500 -379.36237 -379.36237 0.0073665436 -0.0036531695 -0.014062343 0.039815143 -379.36237 0 1470600 -379.36237 -379.36237 0.00049685773 0.00073790514 0.00092904726 -0.00017637921 -379.36237 0 1470700 -379.36237 -379.36237 -1.4421264e-06 9.4966432e-06 -3.10562e-05 1.7233178e-05 -379.36237 0 1470800 -379.36237 -379.36237 -8.4208632e-07 2.455448e-06 -1.698945e-06 -3.282762e-06 -379.36237 0 1470877 -379.36237 -379.36237 1.5489493e-07 1.61012e-07 1.5002678e-07 1.5364601e-07 -379.36237 0 Loop time of 0.914924 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.361020518 -379.362367512 -379.362367512 Force two-norm initial, final = 0.455889 2.90887e-10 Force max component initial, final = 0.349121 1.40863e-10 Final line search alpha, max atom move = 1 1.40863e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77695 | 0.77695 | 0.77695 | 0.0 | 84.92 Neigh | 0.028624 | 0.028624 | 0.028624 | 0.0 | 3.13 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.10 Other | | 0.08238 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470877 -379.43965 -379.43965 -250.55868 73.043238 -163.50444 -661.21485 -379.43965 0 1470900 -379.44237 -379.44237 8.7095356 4.4131192 15.89974 5.8157476 -379.44237 0 1471000 -379.44298 -379.44298 2.1925593 2.3641547 6.2396476 -2.0261245 -379.44298 0 1471100 -379.44299 -379.44299 0.46084337 -0.11893046 -0.74885577 2.2503164 -379.44299 0 1471200 -379.44299 -379.44299 1.9946147 2.4370641 1.9277319 1.6190481 -379.44299 0 1471300 -379.44299 -379.44299 0.045601498 0.058389276 0.071947008 0.0064682112 -379.44299 0 1471400 -379.44299 -379.44299 0.0013724912 -0.0069516292 0.017504793 -0.0064356904 -379.44299 0 1471500 -379.44299 -379.44299 5.0448429e-05 0.00034940016 0.00058251923 -0.0007805741 -379.44299 0 1471600 -379.44299 -379.44299 1.6891704e-07 1.8766726e-07 5.6000615e-08 2.6308324e-07 -379.44299 0 1471650 -379.44299 -379.44299 -8.0542214e-09 -8.6464515e-08 7.578678e-08 -1.3484929e-08 -379.44299 0 Loop time of 0.966906 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.439650888 -379.442991254 -379.442991254 Force two-norm initial, final = 0.61567 1.56403e-10 Force max component initial, final = 0.578585 7.56179e-11 Final line search alpha, max atom move = 1 7.56179e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79613 | 0.79613 | 0.79613 | 0.0 | 82.34 Neigh | 0.055217 | 0.055217 | 0.055217 | 0.0 | 5.71 Comm | 0.028849 | 0.028849 | 0.028849 | 0.0 | 2.98 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.08561 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 93 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 : 1471650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471650 -379.54822 -379.54822 -314.81228 -2.6321452 -133.59592 -808.20878 -379.54822 0 1471700 -379.55267 -379.55267 3.7554914 -20.813235 58.702094 -26.622385 -379.55267 0 1471800 -379.55293 -379.55293 0.33971535 -1.8970184 0.64768601 2.2684785 -379.55293 0 1471900 -379.55293 -379.55293 -0.22531053 -1.0421815 0.93045679 -0.5642069 -379.55293 0 1472000 -379.55293 -379.55293 -0.64996679 -0.52890659 -1.1440352 -0.27695856 -379.55293 0 1472100 -379.55293 -379.55293 0.00067080334 0.013665219 0.019712173 -0.031364982 -379.55293 0 1472178 -379.55293 -379.55293 -0.0034528149 -0.0013051753 -0.0053568726 -0.0036963967 -379.55293 0 Loop time of 0.665693 on 1 procs for 528 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.548222656 -379.55292867 -379.55292867 Force two-norm initial, final = 0.738643 5.8271e-06 Force max component initial, final = 0.706881 4.68306e-06 Final line search alpha, max atom move = 1 4.68306e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55426 | 0.55426 | 0.55426 | 0.0 | 83.26 Neigh | 0.031422 | 0.031422 | 0.031422 | 0.0 | 4.72 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 2.91 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05986 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472178 -379.6836 -379.6836 -249.63124 131.36033 -80.225505 -800.02855 -379.6836 0 1472200 -379.68761 -379.68761 -23.631809 -9.197961 -16.768205 -44.929261 -379.68761 0 1472300 -379.68801 -379.68801 0.20147228 -3.6989721 0.059303608 4.2440853 -379.68801 0 1472400 -379.68801 -379.68801 -3.7264236 -4.8965837 -5.3513322 -0.93135492 -379.68801 0 1472500 -379.68801 -379.68801 -1.4391447 -3.3598507 -1.1271493 0.16956585 -379.68801 0 1472600 -379.68801 -379.68801 0.54656803 0.69075861 0.64153979 0.30740568 -379.68801 0 1472700 -379.68801 -379.68801 0.00059786001 -0.0020640881 0.001845837 0.0020118311 -379.68801 0 1472800 -379.68801 -379.68801 0.0024157085 0.0062515672 0.0028610515 -0.0018654931 -379.68801 0 1472900 -379.68801 -379.68801 1.7950143e-06 3.930631e-05 -3.2780348e-05 -1.1409189e-06 -379.68801 0 1473000 -379.68801 -379.68801 2.9337887e-08 1.1432833e-08 4.6362151e-08 3.0218679e-08 -379.68801 0 1473045 -379.68801 -379.68801 -6.7795744e-09 -5.1238087e-09 -1.14877e-08 -3.7272144e-09 -379.68801 0 Loop time of 1.07708 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.683603113 -379.688013972 -379.688013972 Force two-norm initial, final = 0.73754 1.16562e-11 Force max component initial, final = 0.699368 1.00392e-11 Final line search alpha, max atom move = 1 1.00392e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.895 | 0.895 | 0.895 | 0.0 | 83.09 Neigh | 0.053218 | 0.053218 | 0.053218 | 0.0 | 4.94 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 2.96 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.09 Other | | 0.09578 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473045 -379.83427 -379.83427 -128.08907 328.94382 -9.6400329 -703.57099 -379.83427 0 1473100 -379.8375 -379.8375 -31.472308 -44.029502 -47.439011 -2.9484111 -379.8375 0 1473200 -379.83764 -379.83764 -4.3972363 -1.1360343 -9.6704697 -2.3852049 -379.83764 0 1473300 -379.83764 -379.83764 0.56515029 0.51876305 5.0760969 -3.8994091 -379.83764 0 1473400 -379.83764 -379.83764 0.010369894 0.01624179 0.021420379 -0.0065524855 -379.83764 0 1473500 -379.83764 -379.83764 -0.0015764167 -0.0021239554 -0.00062892192 -0.0019763727 -379.83764 0 1473600 -379.83764 -379.83764 1.9970064e-07 -9.9569246e-06 9.439238e-06 1.1167885e-06 -379.83764 0 1473700 -379.83764 -379.83764 1.3536213e-10 -4.2053825e-09 -3.6920847e-10 4.9806774e-09 -379.83764 0 1473779 -379.83764 -379.83764 6.491744e-09 -4.5451621e-09 5.5344092e-09 1.8485985e-08 -379.83764 0 Loop time of 0.894863 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 = -379.83427008 -379.837643081 -379.837643081 Force two-norm initial, final = 0.703014 1.77966e-11 Force max component initial, final = 0.614814 1.6157e-11 Final line search alpha, max atom move = 1 1.6157e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7336 | 0.7336 | 0.7336 | 0.0 | 81.98 Neigh | 0.053938 | 0.053938 | 0.053938 | 0.0 | 6.03 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 3.04 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.09 Other | | 0.07918 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1473779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473779 -379.98706 -379.98706 -14.120131 479.54039 64.345095 -586.24588 -379.98706 0 1473800 -379.9892 -379.9892 -41.730286 29.74469 -49.149966 -105.78558 -379.9892 0 1473900 -379.98939 -379.98939 -0.59917502 2.6683406 -0.82838732 -3.6374783 -379.98939 0 1474000 -379.9894 -379.9894 -1.0055886 0.28220272 -4.5069129 1.2079443 -379.9894 0 1474100 -379.9894 -379.9894 1.8354607 3.7750856 2.3278002 -0.59650379 -379.9894 0 1474200 -379.9894 -379.9894 -0.013430925 -0.048716546 0.11899623 -0.11057246 -379.9894 0 1474259 -379.9894 -379.9894 -0.0051109046 -0.0149479 -0.00085293094 0.0004681168 -379.9894 0 Loop time of 0.613674 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.98706499 -379.989395798 -379.989395798 Force two-norm initial, final = 0.683365 1.3776e-05 Force max component initial, final = 0.512185 1.30541e-05 Final line search alpha, max atom move = 1 1.30541e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49602 | 0.49602 | 0.49602 | 0.0 | 80.83 Neigh | 0.04404 | 0.04404 | 0.04404 | 0.0 | 7.18 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 3.07 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.09 Other | | 0.05407 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474259 -380.13143 -380.13143 27.220712 478.69279 113.53506 -510.56571 -380.13143 0 1474300 -380.13296 -380.13296 32.058518 26.414477 -35.171805 104.93288 -380.13296 0 1474400 -380.13301 -380.13301 0.032924431 0.61958121 -0.36908518 -0.15172274 -380.13301 0 1474500 -380.13301 -380.13301 0.09827411 0.02812428 0.1634327 0.10326535 -380.13301 0 1474600 -380.13301 -380.13301 -0.0083787728 -0.0053643468 -0.012895245 -0.006876727 -380.13301 0 1474644 -380.13301 -380.13301 4.3738498e-05 3.0954891e-05 5.5729724e-05 4.4530879e-05 -380.13301 0 Loop time of 0.488605 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.131430305 -380.133013525 -380.133013525 Force two-norm initial, final = 0.6339 2.03736e-07 Force max component initial, final = 0.446035 4.86877e-08 Final line search alpha, max atom move = 1 4.86877e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39591 | 0.39591 | 0.39591 | 0.0 | 81.03 Neigh | 0.03336 | 0.03336 | 0.03336 | 0.0 | 6.83 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 3.11 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.10 Other | | 0.04353 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1474644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474644 -380.26145 -380.26145 -14.735744 326.51641 138.35684 -509.08048 -380.26145 0 1474700 -380.26257 -380.26257 -37.733019 -25.362256 -51.735145 -36.101657 -380.26257 0 1474800 -380.26262 -380.26262 5.3602277 5.1720372 2.1518903 8.7567555 -380.26262 0 1474900 -380.26262 -380.26262 4.249189 10.297749 2.885507 -0.43568944 -380.26262 0 1475000 -380.26262 -380.26262 -0.14466897 -0.17130909 -0.12997253 -0.13272531 -380.26262 0 1475100 -380.26262 -380.26262 0.0046377692 0.0081074743 0.012019247 -0.0062134133 -380.26262 0 1475200 -380.26262 -380.26262 -0.00024922676 -0.0008905103 -0.00028721399 0.00043004403 -380.26262 0 1475300 -380.26262 -380.26262 9.52713e-06 3.6814195e-05 3.7103938e-05 -4.5336743e-05 -380.26262 0 1475400 -380.26262 -380.26262 -2.3864157e-06 -2.4310284e-06 -2.3640766e-06 -2.3641422e-06 -380.26262 0 1475455 -380.26262 -380.26262 3.2671791e-08 4.3333976e-08 4.2167148e-08 1.2514248e-08 -380.26262 0 Loop time of 0.972683 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.261445608 -380.26262423 -380.26262423 Force two-norm initial, final = 0.553094 6.00108e-11 Force max component initial, final = 0.444733 3.78462e-11 Final line search alpha, max atom move = 1 3.78462e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80462 | 0.80462 | 0.80462 | 0.0 | 82.72 Neigh | 0.049478 | 0.049478 | 0.049478 | 0.0 | 5.09 Comm | 0.029316 | 0.029316 | 0.029316 | 0.0 | 3.01 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.10 Other | | 0.08813 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475455 -380.37387 -380.37387 -55.310243 176.19026 185.67117 -527.79216 -380.37387 0 1475500 -380.3748 -380.3748 28.069857 63.293479 39.379173 -18.463082 -380.3748 0 1475600 -380.37487 -380.37487 -0.4479188 0.85495678 -3.1614904 0.96277719 -380.37487 0 1475700 -380.37487 -380.37487 0.062542289 0.67966893 -0.22268483 -0.26935723 -380.37487 0 1475800 -380.37487 -380.37487 -0.199313 -0.24173159 -0.095575429 -0.26063199 -380.37487 0 1475900 -380.37487 -380.37487 -5.1462242e-05 1.0410318e-05 0.00012067262 -0.00028546966 -380.37487 0 1476000 -380.37487 -380.37487 3.9125913e-05 -0.00010631366 0.00014493513 7.8756268e-05 -380.37487 0 1476100 -380.37487 -380.37487 3.666933e-07 1.972621e-07 5.4996035e-07 3.5285746e-07 -380.37487 0 1476187 -380.37487 -380.37487 1.1786201e-08 1.990466e-08 1.6015565e-08 -5.6162293e-10 -380.37487 0 Loop time of 0.915359 on 1 procs for 732 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 = -380.373865669 -380.374869246 -380.374869246 Force two-norm initial, final = 0.520638 2.25508e-11 Force max component initial, final = 0.461065 1.73845e-11 Final line search alpha, max atom move = 1 1.73845e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74237 | 0.74237 | 0.74237 | 0.0 | 81.10 Neigh | 0.063152 | 0.063152 | 0.063152 | 0.0 | 6.90 Comm | 0.027867 | 0.027867 | 0.027867 | 0.0 | 3.04 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.08096 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1476187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476187 -380.46597 -380.46597 -73.979724 34.117292 246.42477 -502.48123 -380.46597 0 1476200 -380.46663 -380.46663 -31.724296 -32.731626 -23.9108 -38.530464 -380.46663 0 1476300 -380.46684 -380.46684 1.9571396 2.0333496 2.2771736 1.5608955 -380.46684 0 1476400 -380.46684 -380.46684 -0.94748369 -0.66930164 -0.95534988 -1.2177996 -380.46684 0 1476500 -380.46684 -380.46684 0.0073550657 0.042229916 0.017707673 -0.037872392 -380.46684 0 1476600 -380.46684 -380.46684 0.0067732168 -0.018063236 0.034528603 0.0038542827 -380.46684 0 1476700 -380.46684 -380.46684 2.9418243e-06 3.0838518e-07 7.456577e-06 1.0605106e-06 -380.46684 0 1476800 -380.46684 -380.46684 -1.068958e-08 -6.2578178e-07 4.7647877e-07 1.1723427e-07 -380.46684 0 1476900 -380.46684 -380.46684 -2.2701259e-09 2.6457652e-10 5.8586313e-09 -1.2933585e-08 -380.46684 0 1476926 -380.46684 -380.46684 4.9993731e-10 1.7050578e-09 -1.7439924e-09 1.5387466e-09 -380.46684 0 Loop time of 0.929484 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465973979 -380.46683866 -380.46683866 Force two-norm initial, final = 0.4963 3.74295e-12 Force max component initial, final = 0.438927 1.52304e-12 Final line search alpha, max atom move = 1 1.52304e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75065 | 0.75065 | 0.75065 | 0.0 | 80.76 Neigh | 0.066194 | 0.066194 | 0.066194 | 0.0 | 7.12 Comm | 0.028652 | 0.028652 | 0.028652 | 0.0 | 3.08 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.10 Other | | 0.08287 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 115 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 : 1476926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476926 -380.53518 -380.53518 -77.004612 -104.74762 301.19493 -427.46115 -380.53518 0 1477000 -380.53581 -380.53581 6.4100392 4.8949411 6.8807996 7.454377 -380.53581 0 1477100 -380.53584 -380.53584 0.39259697 0.70934896 -0.31932745 0.78776939 -380.53584 0 1477200 -380.53584 -380.53584 0.66738802 -0.54199855 1.2887793 1.2553833 -380.53584 0 1477300 -380.53584 -380.53584 0.072673168 0.24064242 -2.1210172 2.0983943 -380.53584 0 1477400 -380.53584 -380.53584 0.0053549521 0.075948314 -0.0070945163 -0.052788941 -380.53584 0 1477500 -380.53584 -380.53584 3.3114784e-05 0.00022875792 -0.00031463258 0.00018521902 -380.53584 0 1477523 -380.53584 -380.53584 -4.9588007e-06 3.3838253e-05 -5.8008086e-05 9.2934306e-06 -380.53584 0 Loop time of 0.728296 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.535175366 -380.535837494 -380.535837494 Force two-norm initial, final = 0.470811 6.0045e-08 Force max component initial, final = 0.373368 5.06519e-08 Final line search alpha, max atom move = 1 5.06519e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59256 | 0.59256 | 0.59256 | 0.0 | 81.36 Neigh | 0.0477 | 0.0477 | 0.0477 | 0.0 | 6.55 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 3.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06506 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477523 -380.57973 -380.57973 -81.120173 -249.28823 324.27081 -318.3431 -380.57973 0 1477600 -380.58014 -380.58014 -4.6922834 9.863983 0.51549253 -24.456326 -380.58014 0 1477700 -380.58016 -380.58016 2.8908169 0.87727169 8.8267625 -1.0315834 -380.58016 0 1477800 -380.58016 -380.58016 -1.0405348 -2.908559 -2.2722246 2.0591793 -380.58016 0 1477900 -380.58016 -380.58016 -1.418216 -1.9187512 -1.5665378 -0.76935899 -380.58016 0 1478000 -380.58016 -380.58016 0.12685967 0.020902646 0.24541896 0.11425742 -380.58016 0 1478100 -380.58016 -380.58016 -0.001497094 -0.00053511589 -0.00062008688 -0.0033360791 -380.58016 0 1478200 -380.58016 -380.58016 -2.7674923e-07 9.6740159e-07 -1.9295905e-06 1.3194119e-07 -380.58016 0 1478300 -380.58016 -380.58016 3.2666694e-10 -2.5986434e-09 4.2133795e-09 -6.3473529e-10 -380.58016 0 1478363 -380.58016 -380.58016 2.6136662e-08 1.2020207e-08 3.0215097e-08 3.6174681e-08 -380.58016 0 Loop time of 0.985566 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.579729417 -380.580160278 -380.580160278 Force two-norm initial, final = 0.455994 4.27618e-11 Force max component initial, final = 0.283215 3.15982e-11 Final line search alpha, max atom move = 1 3.15982e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83936 | 0.83936 | 0.83936 | 0.0 | 85.17 Neigh | 0.025346 | 0.025346 | 0.025346 | 0.0 | 2.57 Comm | 0.028512 | 0.028512 | 0.028512 | 0.0 | 2.89 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.10 Other | | 0.0912 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478363 -380.59954 -380.59954 -108.1256 -404.9701 285.73649 -205.14318 -380.59954 0 1478400 -380.5998 -380.5998 11.986348 12.323859 13.271698 10.363486 -380.5998 0 1478500 -380.59981 -380.59981 2.15771 1.4882282 3.473056 1.5118459 -380.59981 0 1478600 -380.59981 -380.59981 6.8506838 9.1071766 4.1340484 7.3108264 -380.59981 0 1478700 -380.59981 -380.59981 1.0363378 -1.4688212 1.2694232 3.3084113 -380.59981 0 1478800 -380.59981 -380.59981 -0.13060751 0.12086551 -0.64484371 0.13215565 -380.59981 0 1478900 -380.59981 -380.59981 -0.006508574 -0.027596477 -0.0048595528 0.012930307 -380.59981 0 1479000 -380.59981 -380.59981 -0.00083724754 0.0013769262 -0.0039399824 5.1313566e-05 -380.59981 0 1479100 -380.59981 -380.59981 -3.0840058e-05 -8.7730731e-07 7.4524603e-07 -9.2388112e-05 -380.59981 0 1479200 -380.59981 -380.59981 4.5536853e-10 -4.0353998e-09 -1.6944817e-09 7.0959871e-09 -380.59981 0 1479219 -380.59981 -380.59981 -5.44731e-10 2.2782562e-09 1.9611956e-09 -5.8736448e-09 -380.59981 0 Loop time of 1.00623 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.599541616 -380.599814722 -380.599814722 Force two-norm initial, final = 0.470565 7.10842e-12 Force max component initial, final = 0.353673 5.12968e-12 Final line search alpha, max atom move = 1 5.12968e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86607 | 0.86607 | 0.86607 | 0.0 | 86.07 Neigh | 0.016786 | 0.016786 | 0.016786 | 0.0 | 1.67 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.86 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.10 Other | | 0.09348 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479219 -380.59586 -380.59586 -118.00595 -494.00352 229.25833 -89.27267 -380.59586 0 1479300 -380.59604 -380.59604 1.6555074 2.4011142 1.2825093 1.2828987 -380.59604 0 1479400 -380.59604 -380.59604 2.2586522 3.6874964 1.1691594 1.9193007 -380.59604 0 1479500 -380.59604 -380.59604 0.080357021 0.56659157 0.01921538 -0.34473589 -380.59604 0 1479600 -380.59604 -380.59604 -0.44607529 -0.44782448 -0.36134084 -0.52906054 -380.59604 0 1479646 -380.59604 -380.59604 -0.00012328487 -0.0004257784 0.00033387532 -0.00027795154 -380.59604 0 Loop time of 0.493005 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.595862952 -380.596038733 -380.596038733 Force two-norm initial, final = 0.483218 3.60555e-06 Force max component initial, final = 0.431392 8.3838e-07 Final line search alpha, max atom move = 1 8.3838e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42807 | 0.42807 | 0.42807 | 0.0 | 86.83 Neigh | 0.004458 | 0.004458 | 0.004458 | 0.0 | 0.90 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 2.83 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.04592 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479646 -380.56962 -380.56962 -62.825021 -456.41557 216.55918 51.381325 -380.56962 0 1479700 -380.56973 -380.56973 -0.43236984 0.06237449 -0.72497758 -0.63450643 -380.56973 0 1479800 -380.56973 -380.56973 -0.046695691 -0.12960455 0.11570475 -0.12618727 -380.56973 0 1479900 -380.56973 -380.56973 -0.010429886 -0.011427677 -0.0050183036 -0.014843676 -380.56973 0 1480000 -380.56973 -380.56973 -1.5069462e-08 -7.0445044e-08 -7.5415681e-07 7.7939347e-07 -380.56973 0 1480039 -380.56973 -380.56973 3.9856064e-07 6.3282125e-06 7.7421383e-06 -1.2874669e-05 -380.56973 0 Loop time of 0.47862 on 1 procs for 393 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 = -380.56962402 -380.569734743 -380.569734743 Force two-norm initial, final = 0.443888 1.6017e-08 Force max component initial, final = 0.398535 1.12409e-08 Final line search alpha, max atom move = 1 1.12409e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41584 | 0.41584 | 0.41584 | 0.0 | 86.88 Neigh | 0.0037267 | 0.0037267 | 0.0037267 | 0.0 | 0.78 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 2.79 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.11 Other | | 0.04509 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480039 -380.62314 -380.62314 -229.1688 -150.74873 -117.38647 -419.3712 -380.62314 0 1480100 -380.62362 -380.62362 15.98204 6.3639892 15.089046 26.493085 -380.62362 0 1480200 -380.62363 -380.62363 -1.6871178 -0.96994474 -1.1919672 -2.8994415 -380.62363 0 1480300 -380.62363 -380.62363 -0.064321402 0.35069542 -0.65726147 0.11360184 -380.62363 0 1480400 -380.62363 -380.62363 -0.0016529807 0.005829717 0.019723389 -0.030512048 -380.62363 0 1480500 -380.62363 -380.62363 -0.011736481 -0.009479923 -0.014379937 -0.011349582 -380.62363 0 1480600 -380.62363 -380.62363 4.6063685e-06 3.3272401e-06 5.6369512e-06 4.8549143e-06 -380.62363 0 1480700 -380.62363 -380.62363 -1.2553458e-08 2.9047602e-07 -2.8509852e-07 -4.3037877e-08 -380.62363 0 1480800 -380.62363 -380.62363 5.6949244e-08 4.3046636e-08 5.9174448e-08 6.8626648e-08 -380.62363 0 1480825 -380.62363 -380.62363 4.9244574e-09 1.1964926e-08 6.708019e-09 -3.8995723e-09 -380.62363 0 Loop time of 0.92137 on 1 procs for 786 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 = -380.62314315 -380.623629358 -380.623629358 Force two-norm initial, final = 0.408398 1.27902e-11 Force max component initial, final = 0.366171 1.04456e-11 Final line search alpha, max atom move = 1 1.04456e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77858 | 0.77858 | 0.77858 | 0.0 | 84.50 Neigh | 0.029951 | 0.029951 | 0.029951 | 0.0 | 3.25 Comm | 0.026782 | 0.026782 | 0.026782 | 0.0 | 2.91 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.10 Other | | 0.085 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1480825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480825 -380.58193 -380.58193 78.280517 -288.13211 287.07619 235.89748 -380.58193 0 1480900 -380.58211 -380.58211 -4.8641834 -4.098278 -4.1154212 -6.3788509 -380.58211 0 1481000 -380.58211 -380.58211 0.24589822 0.56999041 -0.0266764 0.19438064 -380.58211 0 1481100 -380.58211 -380.58211 0.047273417 -0.13788423 0.17973843 0.099966047 -380.58211 0 1481200 -380.58211 -380.58211 -0.0063066809 0.011899194 -0.024866229 -0.0059530072 -380.58211 0 1481300 -380.58211 -380.58211 3.1057818e-07 2.1168895e-05 1.745664e-05 -3.7693801e-05 -380.58211 0 1481308 -380.58211 -380.58211 -5.4498104e-08 -4.1220251e-07 3.2970534e-07 -8.0997149e-08 -380.58211 0 Loop time of 0.563102 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.581933859 -380.582110093 -380.582110093 Force two-norm initial, final = 0.411555 7.1122e-10 Force max component initial, final = 0.251543 3.59965e-10 Final line search alpha, max atom move = 1 3.59965e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48609 | 0.48609 | 0.48609 | 0.0 | 86.32 Neigh | 0.007906 | 0.007906 | 0.007906 | 0.0 | 1.40 Comm | 0.015928 | 0.015928 | 0.015928 | 0.0 | 2.83 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.10 Other | | 0.05248 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481308 -380.52181 -380.52181 199.6991 -140.94303 308.39277 431.64757 -380.52181 0 1481400 -380.52232 -380.52232 -0.54497005 -1.0159783 -1.3968912 0.77795935 -380.52232 0 1481500 -380.52233 -380.52233 0.086435175 0.079540653 0.012135872 0.167629 -380.52233 0 1481600 -380.52233 -380.52233 0.20609498 0.19509442 0.13704975 0.28614078 -380.52233 0 1481700 -380.52233 -380.52233 -0.013640443 -0.017052082 -0.0027205028 -0.021148744 -380.52233 0 1481800 -380.52233 -380.52233 -3.7830489e-05 -7.3020879e-06 -3.2056505e-05 -7.4132874e-05 -380.52233 0 1481862 -380.52233 -380.52233 1.2207307e-08 -2.4323248e-07 1.9724875e-08 2.6012952e-07 -380.52233 0 Loop time of 0.670452 on 1 procs for 554 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.521805971 -380.522326912 -380.522326912 Force two-norm initial, final = 0.484317 3.17925e-10 Force max component initial, final = 0.376852 2.27098e-10 Final line search alpha, max atom move = 1 2.27098e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57048 | 0.57048 | 0.57048 | 0.0 | 85.09 Neigh | 0.018191 | 0.018191 | 0.018191 | 0.0 | 2.71 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 2.88 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.06173 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481862 -380.4511 -380.4511 254.82755 -120.74193 288.6022 596.62237 -380.4511 0 1481900 -380.45218 -380.45218 -21.781358 -12.507537 -36.827944 -16.008591 -380.45218 0 1482000 -380.45223 -380.45223 -0.98767118 0.80837251 3.5449048 -7.3162909 -380.45223 0 1482100 -380.45223 -380.45223 1.2990569 2.6793063 2.96855 -1.7506857 -380.45223 0 1482200 -380.45223 -380.45223 0.023930513 -0.15864053 -0.040366077 0.27079815 -380.45223 0 1482300 -380.45223 -380.45223 -8.4760711e-05 -0.0079675248 0.010784278 -0.0030710354 -380.45223 0 1482400 -380.45223 -380.45223 -1.7217275e-07 4.8012204e-06 1.2693193e-05 -1.8010931e-05 -380.45223 0 1482500 -380.45223 -380.45223 -5.689466e-07 -1.639927e-06 -1.2368381e-06 1.1699253e-06 -380.45223 0 1482600 -380.45223 -380.45223 2.1674813e-10 8.9972282e-09 -3.3918746e-09 -4.9551092e-09 -380.45223 0 1482621 -380.45223 -380.45223 -2.7876921e-10 -1.0610438e-08 6.2689047e-09 3.5052261e-09 -380.45223 0 Loop time of 0.937473 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.451096167 -380.452233377 -380.452233377 Force two-norm initial, final = 0.598561 1.182e-11 Force max component initial, final = 0.52095 9.26773e-12 Final line search alpha, max atom move = 1 9.26773e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77912 | 0.77912 | 0.77912 | 0.0 | 83.11 Neigh | 0.044986 | 0.044986 | 0.044986 | 0.0 | 4.80 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 2.97 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.08451 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482621 -380.37938 -380.37938 232.728 -187.0068 246.73127 638.45953 -380.37938 0 1482700 -380.38082 -380.38082 -6.6665882 -6.4087991 4.2583736 -17.849339 -380.38082 0 1482800 -380.38082 -380.38082 -0.020531811 -0.080038302 -0.069777393 0.088220261 -380.38082 0 1482900 -380.38082 -380.38082 0.0025200138 0.00050253903 0.011126683 -0.0040691801 -380.38082 0 1482998 -380.38082 -380.38082 2.6160989e-06 1.7221285e-06 2.0741911e-06 4.0519772e-06 -380.38082 0 Loop time of 0.455045 on 1 procs for 377 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 = -380.379383864 -380.380823235 -380.380823235 Force two-norm initial, final = 0.632146 9.90905e-08 Force max component initial, final = 0.557574 2.15412e-08 Final line search alpha, max atom move = 1 2.15412e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38332 | 0.38332 | 0.38332 | 0.0 | 84.24 Neigh | 0.016269 | 0.016269 | 0.016269 | 0.0 | 3.58 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 2.92 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.04166 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482998 -380.3144 -380.3144 130.89958 -339.38564 191.27632 540.80804 -380.3144 0 1483000 -380.31453 -380.31453 4.6702511 33.780594 45.547058 -65.316899 -380.31453 0 1483100 -380.3155 -380.3155 2.392932 8.284071 -4.8493021 3.744027 -380.3155 0 1483200 -380.3155 -380.3155 0.1487404 -0.043111959 0.38059503 0.10873813 -380.3155 0 1483300 -380.3155 -380.3155 0.048181539 0.10643887 0.044526427 -0.0064206764 -380.3155 0 1483400 -380.3155 -380.3155 -0.0076727215 0.087816671 -0.10349815 -0.0073366893 -380.3155 0 1483500 -380.3155 -380.3155 9.1556564e-05 0.00010138095 8.4930935e-05 8.835781e-05 -380.3155 0 1483600 -380.3155 -380.3155 -1.3094985e-07 1.4445968e-06 -1.9773141e-06 1.398677e-07 -380.3155 0 1483700 -380.3155 -380.3155 3.209564e-08 1.1890791e-08 3.3975215e-08 5.0420914e-08 -380.3155 0 1483797 -380.3155 -380.3155 -5.3700195e-09 -1.230386e-09 -1.3869768e-08 -1.0099045e-09 -380.3155 0 Loop time of 0.961733 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.314402568 -380.315501152 -380.315501152 Force two-norm initial, final = 0.591732 1.22977e-11 Force max component initial, final = 0.47237 1.21149e-11 Final line search alpha, max atom move = 1 1.21149e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82082 | 0.82082 | 0.82082 | 0.0 | 85.35 Neigh | 0.024013 | 0.024013 | 0.024013 | 0.0 | 2.50 Comm | 0.027435 | 0.027435 | 0.027435 | 0.0 | 2.85 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.10 Other | | 0.0883 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483797 -380.26098 -380.26098 28.691964 -416.19371 124.2564 378.0132 -380.26098 0 1483800 -380.26109 -380.26109 -24.768958 10.5803 -122.02436 37.137186 -380.26109 0 1483900 -380.26155 -380.26155 8.1240509 15.395179 4.5688918 4.4080818 -380.26155 0 1484000 -380.26155 -380.26155 2.4004971 0.3909947 5.8201141 0.99038254 -380.26155 0 1484100 -380.26155 -380.26155 -0.47311427 -0.55223415 -1.0757235 0.20861485 -380.26155 0 1484200 -380.26155 -380.26155 -0.048679876 -0.058213128 -0.019302507 -0.068523992 -380.26155 0 1484300 -380.26155 -380.26155 -7.4885835e-05 1.1630857e-05 0.00031145674 -0.00054774511 -380.26155 0 1484400 -380.26155 -380.26155 -2.1605053e-06 3.1216537e-06 1.603719e-05 -2.564036e-05 -380.26155 0 1484500 -380.26155 -380.26155 -2.9253077e-08 3.4673142e-07 -7.7296121e-08 -3.5719453e-07 -380.26155 0 1484592 -380.26155 -380.26155 -1.7433318e-09 -1.6842629e-08 6.641726e-09 4.9709078e-09 -380.26155 0 Loop time of 0.961195 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.260982935 -380.261549622 -380.261549622 Force two-norm initial, final = 0.508098 1.75786e-11 Force max component initial, final = 0.363562 1.47169e-11 Final line search alpha, max atom move = 1 1.47169e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80721 | 0.80721 | 0.80721 | 0.0 | 83.98 Neigh | 0.038918 | 0.038918 | 0.038918 | 0.0 | 4.05 Comm | 0.027957 | 0.027957 | 0.027957 | 0.0 | 2.91 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.10 Other | | 0.08599 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484592 -380.22522 -380.22522 -12.202252 -291.61739 55.809701 199.20093 -380.22522 0 1484600 -380.22535 -380.22535 -3.6511455 3.1870677 -1.6129444 -12.52756 -380.22535 0 1484700 -380.2254 -380.2254 -4.9942529 -3.1847028 -5.9018646 -5.8961912 -380.2254 0 1484800 -380.2254 -380.2254 -0.17302607 -0.76361692 -0.1401268 0.3846655 -380.2254 0 1484900 -380.2254 -380.2254 -0.10806042 -0.069277137 -0.069073389 -0.18583072 -380.2254 0 1485000 -380.2254 -380.2254 -0.11351601 -0.1384776 -0.085548875 -0.11652155 -380.2254 0 1485100 -380.2254 -380.2254 0.00027258864 0.0013759954 -0.0016092082 0.0010509787 -380.2254 0 1485200 -380.2254 -380.2254 2.5897124e-05 3.0040183e-05 2.5898375e-05 2.1752813e-05 -380.2254 0 1485300 -380.2254 -380.2254 -1.701779e-09 1.0297004e-07 9.1489078e-08 -1.9956446e-07 -380.2254 0 1485400 -380.2254 -380.2254 5.6228443e-08 6.3317866e-08 5.4896417e-08 5.0471047e-08 -380.2254 0 1485422 -380.2254 -380.2254 -1.5426639e-10 4.0383601e-09 -2.9829371e-10 -4.2028656e-09 -380.2254 0 Loop time of 1.00874 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.225218489 -380.225398087 -380.225398087 Force two-norm initial, final = 0.314717 6.36711e-12 Force max component initial, final = 0.254748 3.67105e-12 Final line search alpha, max atom move = 1 3.67105e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86019 | 0.86019 | 0.86019 | 0.0 | 85.27 Neigh | 0.026251 | 0.026251 | 0.026251 | 0.0 | 2.60 Comm | 0.028766 | 0.028766 | 0.028766 | 0.0 | 2.85 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.09235 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 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 : 1485422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485422 -380.21231 -380.21231 -34.460158 -89.49986 -15.829866 1.9492519 -380.21231 0 1485500 -380.21233 -380.21233 3.1720511 3.7807874 3.3138424 2.4215235 -380.21233 0 1485600 -380.21234 -380.21234 0.18363642 0.2336433 2.1773485 -1.8600825 -380.21234 0 1485700 -380.21234 -380.21234 0.011630899 0.018113054 -0.022877061 0.039656704 -380.21234 0 1485800 -380.21234 -380.21234 -0.0020678174 -0.12843589 0.023797411 0.098435029 -380.21234 0 1485900 -380.21234 -380.21234 -4.4506305e-06 3.530843e-05 -4.3769213e-05 -4.891108e-06 -380.21234 0 1486000 -380.21234 -380.21234 1.9090591e-07 2.7051534e-07 1.1301979e-07 1.8918261e-07 -380.21234 0 1486087 -380.21234 -380.21234 -4.2735588e-09 -2.4568101e-09 -4.4220122e-09 -5.9418542e-09 -380.21234 0 Loop time of 0.790808 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.212313868 -380.212336615 -380.212336615 Force two-norm initial, final = 0.0804844 9.43778e-12 Force max component initial, final = 0.0781842 5.19042e-12 Final line search alpha, max atom move = 1 5.19042e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 86.45 Neigh | 0.011183 | 0.011183 | 0.011183 | 0.0 | 1.41 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 2.77 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.07307 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486087 -380.22367 -380.22367 -51.836937 119.12981 -86.527765 -188.11286 -380.22367 0 1486100 -380.22379 -380.22379 52.043482 -1.2234277 106.81698 50.536889 -380.22379 0 1486200 -380.22383 -380.22383 1.6276224 3.0131995 2.924554 -1.0548862 -380.22383 0 1486300 -380.22383 -380.22383 -2.0550906 -4.1318672 -0.39519274 -1.6382117 -380.22383 0 1486400 -380.22383 -380.22383 -0.017990932 -0.55119188 0.48750393 0.0097151518 -380.22383 0 1486500 -380.22383 -380.22383 0.025873075 0.02258036 0.028416199 0.026622665 -380.22383 0 1486600 -380.22383 -380.22383 3.1373413e-05 -0.00010268939 -0.00011235116 0.00030916079 -380.22383 0 1486700 -380.22383 -380.22383 3.1177471e-07 3.6301858e-07 2.0487867e-07 3.6742689e-07 -380.22383 0 1486800 -380.22383 -380.22383 1.4463868e-08 1.6070675e-08 2.1557492e-08 5.763438e-09 -380.22383 0 1486848 -380.22383 -380.22383 -4.2947085e-09 1.275426e-11 -7.0548666e-09 -5.8420131e-09 -380.22383 0 Loop time of 0.93597 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.223670653 -380.223830137 -380.223830137 Force two-norm initial, final = 0.212217 8.67233e-12 Force max component initial, final = 0.164325 6.16263e-12 Final line search alpha, max atom move = 1 6.16263e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80082 | 0.80082 | 0.80082 | 0.0 | 85.56 Neigh | 0.022663 | 0.022663 | 0.022663 | 0.0 | 2.42 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 2.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.08499 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486848 -380.2568 -380.2568 -82.409203 265.2664 -154.22375 -358.27026 -380.2568 0 1486900 -380.25732 -380.25732 -1.8171496 4.861758 -3.7466262 -6.5665807 -380.25732 0 1487000 -380.25734 -380.25734 1.7270295 3.3266199 2.0209895 -0.16652096 -380.25734 0 1487100 -380.25734 -380.25734 -1.793798 -1.1951665 -0.40301589 -3.7832114 -380.25734 0 1487200 -380.25734 -380.25734 -0.44873313 0.061558303 -0.30318202 -1.1045757 -380.25734 0 1487300 -380.25734 -380.25734 0.050745914 0.084835806 0.060145986 0.0072559516 -380.25734 0 1487400 -380.25734 -380.25734 -0.00030872488 -2.1123382e-05 -0.0002133694 -0.00069168188 -380.25734 0 1487500 -380.25734 -380.25734 -1.377223e-05 -2.9923924e-05 -4.2415144e-05 3.1022377e-05 -380.25734 0 1487510 -380.25734 -380.25734 -9.2461258e-06 -5.8112304e-05 0.00010277851 -7.2404584e-05 -380.25734 0 Loop time of 0.828394 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.256795056 -380.257338033 -380.257338033 Force two-norm initial, final = 0.418129 1.24809e-07 Force max component initial, final = 0.31295 8.97754e-08 Final line search alpha, max atom move = 1 8.97754e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70262 | 0.70262 | 0.70262 | 0.0 | 84.82 Neigh | 0.027009 | 0.027009 | 0.027009 | 0.0 | 3.26 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 2.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.07429 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1487510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487510 -380.30747 -380.30747 -170.4617 230.81682 -222.56238 -519.63955 -380.30747 0 1487600 -380.30858 -380.30858 1.2031934 2.5496523 -2.5510866 3.6110145 -380.30858 0 1487700 -380.30859 -380.30859 -0.1673059 -0.16259477 -0.1003941 -0.23892884 -380.30859 0 1487800 -380.30859 -380.30859 0.060423311 0.25692456 -0.11770317 0.042048545 -380.30859 0 1487900 -380.30859 -380.30859 0.0046388376 0.0019645128 0.0039129805 0.0080390196 -380.30859 0 1488000 -380.30859 -380.30859 -1.6270631e-08 3.765679e-07 -4.9360968e-07 6.8229884e-08 -380.30859 0 1488100 -380.30859 -380.30859 -6.5186889e-09 -1.5319499e-08 -1.5659476e-08 1.1422909e-08 -380.30859 0 1488138 -380.30859 -380.30859 -3.4487273e-10 -3.2941009e-09 -2.0857105e-09 4.3451932e-09 -380.30859 0 Loop time of 0.776737 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 = -380.307467039 -380.308586285 -380.308586285 Force two-norm initial, final = 0.543525 6.1332e-12 Force max component initial, final = 0.453869 3.79563e-12 Final line search alpha, max atom move = 1 3.79563e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65461 | 0.65461 | 0.65461 | 0.0 | 84.28 Neigh | 0.029354 | 0.029354 | 0.029354 | 0.0 | 3.78 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.09 Other | | 0.06946 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488138 -380.37147 -380.37147 -246.40743 148.30919 -282.07032 -605.46115 -380.37147 0 1488200 -380.37285 -380.37285 -0.90394685 35.438259 21.084219 -59.234319 -380.37285 0 1488300 -380.37291 -380.37291 3.9588443 4.6477177 7.7130376 -0.48422235 -380.37291 0 1488400 -380.37291 -380.37291 0.063896263 0.066202453 0.052567407 0.07291893 -380.37291 0 1488500 -380.37291 -380.37291 -0.030487823 -0.036564866 -0.021340679 -0.033557925 -380.37291 0 1488600 -380.37291 -380.37291 -3.7180485e-06 -3.3949534e-06 -3.8757022e-06 -3.8834898e-06 -380.37291 0 1488700 -380.37291 -380.37291 -1.4153394e-08 -1.7741558e-08 -1.9891919e-08 -4.8267052e-09 -380.37291 0 1488739 -380.37291 -380.37291 -1.0015356e-09 -3.9367879e-09 8.9968776e-11 8.4221219e-10 -380.37291 0 Loop time of 0.76317 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371468528 -380.372913586 -380.372913586 Force two-norm initial, final = 0.609981 4.27894e-12 Force max component initial, final = 0.528747 3.43676e-12 Final line search alpha, max atom move = 1 3.43676e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63026 | 0.63026 | 0.63026 | 0.0 | 82.59 Neigh | 0.042151 | 0.042151 | 0.042151 | 0.0 | 5.52 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 2.97 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.0672 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 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 : 1488739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488739 -380.4406 -380.4406 -237.53089 157.48834 -332.54061 -537.54041 -380.4406 0 1488800 -380.44159 -380.44159 66.960144 82.348148 100.31057 18.221716 -380.44159 0 1488900 -380.44164 -380.44164 0.44636406 1.3565143 -0.74732263 0.72990048 -380.44164 0 1489000 -380.44165 -380.44165 0.18354708 -0.40623475 0.4199276 0.53694838 -380.44165 0 1489100 -380.44165 -380.44165 0.15423376 0.26627906 0.44186497 -0.24544274 -380.44165 0 1489200 -380.44165 -380.44165 0.0072097326 -0.00068267585 0.0080418227 0.014270051 -380.44165 0 1489300 -380.44165 -380.44165 2.1685341e-06 3.5536348e-06 -7.4429237e-06 1.0394891e-05 -380.44165 0 1489400 -380.44165 -380.44165 -1.2502461e-07 -1.4658256e-07 -1.6234735e-07 -6.6143922e-08 -380.44165 0 1489500 -380.44165 -380.44165 -5.2121419e-08 -7.8756577e-08 -9.231623e-08 1.4708551e-08 -380.44165 0 1489558 -380.44165 -380.44165 6.7083795e-09 8.6794977e-09 4.4436216e-10 1.1001279e-08 -380.44165 0 Loop time of 1.01629 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.440597257 -380.441645937 -380.441645937 Force two-norm initial, final = 0.578573 1.23525e-11 Force max component initial, final = 0.469338 9.60595e-12 Final line search alpha, max atom move = 1 9.60595e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85519 | 0.85519 | 0.85519 | 0.0 | 84.15 Neigh | 0.039844 | 0.039844 | 0.039844 | 0.0 | 3.92 Comm | 0.029446 | 0.029446 | 0.029446 | 0.0 | 2.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.09 Other | | 0.09068 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1489558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489558 -380.50309 -380.50309 -152.03335 244.71863 -360.84223 -339.97645 -380.50309 0 1489600 -380.50348 -380.50348 -3.472592 28.60535 7.256118 -46.279244 -380.50348 0 1489700 -380.5035 -380.5035 4.1118986 5.6268603 0.90251175 5.8063238 -380.5035 0 1489800 -380.5035 -380.5035 0.01329805 0.03054928 0.0097587336 -0.0004138643 -380.5035 0 1489900 -380.5035 -380.5035 0.0051888791 0.00677089 0.0056804553 0.0031152921 -380.5035 0 1490000 -380.5035 -380.5035 -1.6571533e-10 -2.4972961e-07 4.5075086e-07 -2.015184e-07 -380.5035 0 1490100 -380.5035 -380.5035 -1.0596886e-08 -1.2119872e-08 -8.7943314e-09 -1.0876455e-08 -380.5035 0 1490164 -380.5035 -380.5035 -2.1542043e-09 -1.324851e-09 -3.2385096e-09 -1.8992523e-09 -380.5035 0 Loop time of 0.741747 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.503091116 -380.503500125 -380.503500125 Force two-norm initial, final = 0.48646 4.46866e-12 Force max component initial, final = 0.315004 2.82744e-12 Final line search alpha, max atom move = 1 2.82744e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6365 | 0.6365 | 0.6365 | 0.0 | 85.81 Neigh | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.20 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 2.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.06725 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 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 : 1490164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490164 -380.54797 -380.54797 -17.406432 419.94184 -343.3869 -128.77424 -380.54797 0 1490200 -380.54812 -380.54812 -3.3492014 -12.287247 11.515224 -9.2755811 -380.54812 0 1490300 -380.54812 -380.54812 0.64909636 -0.092029349 1.5470534 0.49226508 -380.54812 0 1490400 -380.54812 -380.54812 -0.076306744 -0.23879752 0.02181673 -0.011939437 -380.54812 0 1490500 -380.54812 -380.54812 0.0041011993 0.0045742381 0.0042661429 0.0034632167 -380.54812 0 1490600 -380.54812 -380.54812 -8.6216733e-09 3.6500607e-07 -3.0055564e-07 -9.0315451e-08 -380.54812 0 1490700 -380.54812 -380.54812 -1.3367535e-08 -4.6485989e-08 2.5770547e-08 -1.9387163e-08 -380.54812 0 1490730 -380.54812 -380.54812 8.4357347e-09 -1.8176575e-08 1.5497383e-08 2.7986396e-08 -380.54812 0 Loop time of 0.677378 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.547973383 -380.548123751 -380.548123751 Force two-norm initial, final = 0.487044 3.24195e-11 Force max component initial, final = 0.366558 2.443e-11 Final line search alpha, max atom move = 1 2.443e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58408 | 0.58408 | 0.58408 | 0.0 | 86.23 Neigh | 0.012571 | 0.012571 | 0.012571 | 0.0 | 1.86 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 2.76 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.06124 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490730 -380.56948 -380.56948 105.97167 567.47658 -303.73542 54.173858 -380.56948 0 1490800 -380.56965 -380.56965 0.17548498 -0.63344721 -1.5593074 2.7192096 -380.56965 0 1490900 -380.56965 -380.56965 -0.30668263 -0.80682612 -1.8283863 1.7151645 -380.56965 0 1491000 -380.56965 -380.56965 0.0041281737 0.47183406 1.1485282 -1.6079777 -380.56965 0 1491100 -380.56965 -380.56965 -0.10818075 -0.24658575 -0.79055974 0.71260324 -380.56965 0 1491198 -380.56965 -380.56965 -0.026439426 0.033686055 -0.055495241 -0.057509093 -380.56965 0 Loop time of 0.55922 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.569477553 -380.569648507 -380.569648507 Force two-norm initial, final = 0.564246 7.89412e-05 Force max component initial, final = 0.495331 5.02018e-05 Final line search alpha, max atom move = 1 5.02018e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48806 | 0.48806 | 0.48806 | 0.0 | 87.28 Neigh | 0.0046029 | 0.0046029 | 0.0046029 | 0.0 | 0.82 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 2.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.10 Other | | 0.05068 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1491198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491198 -380.56604 -380.56604 188.67334 621.51667 -271.76812 216.27149 -380.56604 0 1491200 -380.56618 -380.56618 -40.630122 -52.273034 -19.384273 -50.233058 -380.56618 0 1491300 -380.56635 -380.56635 -6.6871935 0.85712608 -6.5596498 -14.359057 -380.56635 0 1491400 -380.56636 -380.56636 1.2138828 -1.0114993 1.0999756 3.553172 -380.56636 0 1491500 -380.56636 -380.56636 -0.72691083 0.9207769 -0.83675569 -2.2647537 -380.56636 0 1491600 -380.56636 -380.56636 0.040142101 -0.29943864 0.10757677 0.31228818 -380.56636 0 1491700 -380.56636 -380.56636 -0.00058001186 0.0014388858 0.002762948 -0.0059418694 -380.56636 0 1491800 -380.56636 -380.56636 -0.0028870151 0.00011636186 -0.0079241493 -0.00085325783 -380.56636 0 1491803 -380.56636 -380.56636 0.0018844088 0.0014430394 0.0021853493 0.0020248379 -380.56636 0 Loop time of 0.753076 on 1 procs for 605 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 = -380.566035273 -380.566357077 -380.566357077 Force two-norm initial, final = 0.623067 2.99877e-06 Force max component initial, final = 0.54254 1.90849e-06 Final line search alpha, max atom move = 1 1.90849e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6355 | 0.6355 | 0.6355 | 0.0 | 84.39 Neigh | 0.028176 | 0.028176 | 0.028176 | 0.0 | 3.74 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 2.84 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.06708 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491803 -380.53787 -380.53787 200.13526 542.13594 -273.99349 332.26334 -380.53787 0 1491900 -380.53836 -380.53836 -3.3442399 -3.4561796 -0.18250957 -6.3940306 -380.53836 0 1492000 -380.53837 -380.53837 -0.43902874 -1.7054003 -0.14100727 0.52932129 -380.53837 0 1492100 -380.53837 -380.53837 0.033786588 -0.11950233 0.013292627 0.20756947 -380.53837 0 1492200 -380.53837 -380.53837 0.00071088329 0.00067430293 0.00065141705 0.00080692988 -380.53837 0 1492282 -380.53837 -380.53837 1.3099048e-08 2.8613433e-08 1.5919503e-09 9.0917601e-09 -380.53837 0 Loop time of 0.598832 on 1 procs for 479 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.537869039 -380.538367264 -380.538367264 Force two-norm initial, final = 0.607417 6.69439e-11 Force max component initial, final = 0.473311 2.49769e-11 Final line search alpha, max atom move = 1 2.49769e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48965 | 0.48965 | 0.48965 | 0.0 | 81.77 Neigh | 0.038845 | 0.038845 | 0.038845 | 0.0 | 6.49 Comm | 0.017939 | 0.017939 | 0.017939 | 0.0 | 3.00 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.05175 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1492282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492282 -380.48503 -380.48503 145.95087 349.5299 -307.00315 395.32584 -380.48503 0 1492300 -380.48554 -380.48554 -24.47361 -20.689623 -57.14403 4.4128226 -380.48554 0 1492400 -380.48563 -380.48563 -3.6990962 -3.3110615 -0.93625096 -6.849976 -380.48563 0 1492500 -380.48563 -380.48563 1.4809811 0.52645022 3.5295095 0.38698345 -380.48563 0 1492600 -380.48563 -380.48563 0.069291756 0.36017905 -0.068561534 -0.083742243 -380.48563 0 1492700 -380.48563 -380.48563 -0.01163976 -0.020632669 -0.0012900101 -0.0129966 -380.48563 0 1492800 -380.48563 -380.48563 1.6500829e-06 2.53918e-06 9.9168025e-07 1.4193884e-06 -380.48563 0 1492900 -380.48563 -380.48563 5.5820652e-08 3.6953937e-08 3.2624641e-08 9.7883379e-08 -380.48563 0 1493000 -380.48563 -380.48563 8.2478671e-09 2.370454e-08 7.1709777e-09 -6.1319163e-09 -380.48563 0 1493053 -380.48563 -380.48563 -5.379151e-09 1.5489557e-08 -2.1815486e-08 -9.811524e-09 -380.48563 0 Loop time of 0.970286 on 1 procs for 771 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485026175 -380.485632021 -380.485632021 Force two-norm initial, final = 0.537331 2.51601e-11 Force max component initial, final = 0.345191 1.90564e-11 Final line search alpha, max atom move = 1 1.90564e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81342 | 0.81342 | 0.81342 | 0.0 | 83.83 Neigh | 0.042344 | 0.042344 | 0.042344 | 0.0 | 4.36 Comm | 0.028022 | 0.028022 | 0.028022 | 0.0 | 2.89 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.10 Other | | 0.08536 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 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 : 1493053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493053 -380.40797 -380.40797 100.56157 161.82331 -301.26222 441.12363 -380.40797 0 1493100 -380.40863 -380.40863 52.009936 116.33301 -16.396443 56.093246 -380.40863 0 1493200 -380.40868 -380.40868 1.176891 4.2003172 2.5544839 -3.2241281 -380.40868 0 1493300 -380.40868 -380.40868 -0.5583265 1.0385252 0.059589755 -2.7730945 -380.40868 0 1493400 -380.40868 -380.40868 0.20404765 -0.44616358 0.63167657 0.42662996 -380.40868 0 1493500 -380.40868 -380.40868 0.031756996 -0.064563377 0.24859369 -0.088759331 -380.40868 0 1493600 -380.40868 -380.40868 0.00092574267 0.0015044529 0.01517203 -0.013899255 -380.40868 0 1493700 -380.40868 -380.40868 -0.00095209411 -0.00092188607 -0.00087633953 -0.0010580567 -380.40868 0 1493800 -380.40868 -380.40868 4.1198858e-07 9.3464253e-06 -8.0911346e-06 -1.9324933e-08 -380.40868 0 1493900 -380.40868 -380.40868 1.26335e-08 -3.2277592e-09 -4.7913849e-08 8.904211e-08 -380.40868 0 1493997 -380.40868 -380.40868 3.0923559e-09 2.4330985e-09 4.2643581e-09 2.5796111e-09 -380.40868 0 Loop time of 1.16187 on 1 procs for 944 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.407968641 -380.408681364 -380.408681364 Force two-norm initial, final = 0.493372 7.09237e-12 Force max component initial, final = 0.385228 3.72523e-12 Final line search alpha, max atom move = 1 3.72523e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98433 | 0.98433 | 0.98433 | 0.0 | 84.72 Neigh | 0.039792 | 0.039792 | 0.039792 | 0.0 | 3.42 Comm | 0.032949 | 0.032949 | 0.032949 | 0.0 | 2.84 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.10 Other | | 0.1035 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 66 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 : 1493997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493997 -380.30904 -380.30904 68.974945 -5.6046029 -257.52521 470.05464 -380.30904 0 1494000 -380.30915 -380.30915 39.399899 -154.12389 51.289918 221.03367 -380.30915 0 1494100 -380.30984 -380.30984 14.655116 13.66643 3.5469745 26.751943 -380.30984 0 1494200 -380.30986 -380.30986 -7.9071153 -9.686785 -9.3179429 -4.716618 -380.30986 0 1494300 -380.30987 -380.30987 1.8424331 2.5221089 2.7418072 0.26338313 -380.30987 0 1494400 -380.30987 -380.30987 -0.49982688 -0.8429928 0.028739451 -0.6852273 -380.30987 0 1494500 -380.30987 -380.30987 -0.045024205 -0.12723182 -0.024498349 0.016657556 -380.30987 0 1494600 -380.30987 -380.30987 -0.072848391 -0.097058431 0.099099178 -0.22058592 -380.30987 0 1494700 -380.30987 -380.30987 -0.022166245 0.024214664 0.0030419126 -0.093755313 -380.30987 0 1494800 -380.30987 -380.30987 0.0016269237 0.0011816148 0.0018125713 0.0018865851 -380.30987 0 1494900 -380.30987 -380.30987 2.6261824e-06 3.1554648e-05 1.2624663e-05 -3.6300764e-05 -380.30987 0 1495000 -380.30987 -380.30987 5.5441454e-08 -9.3895354e-07 -3.2629668e-07 1.4315746e-06 -380.30987 0 1495098 -380.30987 -380.30987 -1.2338592e-08 -4.7458914e-09 -2.046563e-08 -1.1804254e-08 -380.30987 0 Loop time of 1.4436 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.30904052 -380.309866069 -380.309866069 Force two-norm initial, final = 0.476099 2.2214e-11 Force max component initial, final = 0.410533 1.78784e-11 Final line search alpha, max atom move = 1 1.78784e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 78.65 Neigh | 0.14337 | 0.14337 | 0.14337 | 0.0 | 9.93 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 3.10 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.09 Other | | 0.1186 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 240 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 : 1495098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495098 -380.19164 -380.19164 40.809119 -160.82908 -205.9538 489.21024 -380.19164 0 1495100 -380.19173 -380.19173 65.477835 88.561675 93.21259 14.65924 -380.19173 0 1495200 -380.19266 -380.19266 0.63306349 -5.052112 4.4052259 2.5460765 -380.19266 0 1495300 -380.19266 -380.19266 -1.5455003 1.1114102 -1.0355917 -4.7123193 -380.19266 0 1495400 -380.19266 -380.19266 -0.42980523 0.13373081 -0.13270749 -1.290439 -380.19266 0 1495500 -380.19266 -380.19266 -0.049910285 -0.28463265 -0.1876311 0.3225329 -380.19266 0 1495600 -380.19266 -380.19266 -0.0017488251 -0.0015181326 -0.0033019584 -0.0004263844 -380.19266 0 1495619 -380.19266 -380.19266 4.3554467e-05 -0.00013092703 -0.00010795987 0.0003695503 -380.19266 0 Loop time of 0.640491 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.191641987 -380.192663919 -380.192663919 Force two-norm initial, final = 0.494962 5.11575e-07 Force max component initial, final = 0.427296 3.2271e-07 Final line search alpha, max atom move = 1 3.2271e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54528 | 0.54528 | 0.54528 | 0.0 | 85.13 Neigh | 0.01964 | 0.01964 | 0.01964 | 0.0 | 3.07 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.82 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.09 Other | | 0.05676 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495619 -380.05965 -380.05965 9.691918 -316.88635 -170.70846 516.67057 -380.05965 0 1495700 -380.0611 -380.0611 2.3061184 9.0741176 0.82903259 -2.9847949 -380.0611 0 1495800 -380.06111 -380.06111 -0.23432666 -1.6357953 -0.88687749 1.8196929 -380.06111 0 1495900 -380.06111 -380.06111 -0.31760616 -2.0805463 -0.15149767 1.2792254 -380.06111 0 1496000 -380.06111 -380.06111 -0.001320414 -0.00027141062 -0.0025922492 -0.0010975822 -380.06111 0 1496100 -380.06111 -380.06111 2.6763975e-06 -4.6824586e-05 5.5997672e-05 -1.1438932e-06 -380.06111 0 1496148 -380.06111 -380.06111 -2.2159892e-07 -1.2072176e-06 1.276094e-06 -7.3367314e-07 -380.06111 0 Loop time of 0.675592 on 1 procs for 529 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.059653067 -380.061107192 -380.061107192 Force two-norm initial, final = 0.563995 1.7205e-09 Force max component initial, final = 0.451309 1.11475e-09 Final line search alpha, max atom move = 1 1.11475e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55911 | 0.55911 | 0.55911 | 0.0 | 82.76 Neigh | 0.036896 | 0.036896 | 0.036896 | 0.0 | 5.46 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 2.93 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.05903 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1496148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496148 -379.91755 -379.91755 -16.330296 -447.29267 -144.03191 542.33369 -379.91755 0 1496200 -379.91957 -379.91957 0.92208413 6.5034196 -4.5850221 0.84785491 -379.91957 0 1496300 -379.91962 -379.91962 -0.28727043 0.074208343 -0.18402148 -0.75199815 -379.91962 0 1496400 -379.91962 -379.91962 -0.12135743 -0.16551752 0.042767264 -0.24132203 -379.91962 0 1496500 -379.91962 -379.91962 -0.019099582 -0.027759737 -0.027406148 -0.0021328604 -379.91962 0 1496600 -379.91962 -379.91962 1.6943319e-06 2.0698311e-05 -1.147501e-06 -1.4467815e-05 -379.91962 0 1496700 -379.91962 -379.91962 -6.5799746e-08 1.5509496e-07 -5.1105093e-07 1.5855673e-07 -379.91962 0 1496709 -379.91962 -379.91962 6.0228047e-08 1.6996814e-07 1.6591542e-08 -5.8755383e-09 -379.91962 0 Loop time of 0.739171 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 = -379.917549272 -379.919616911 -379.919616911 Force two-norm initial, final = 0.644568 1.58785e-10 Force max component initial, final = 0.473753 1.48532e-10 Final line search alpha, max atom move = 1 1.48532e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61032 | 0.61032 | 0.61032 | 0.0 | 82.57 Neigh | 0.040833 | 0.040833 | 0.040833 | 0.0 | 5.52 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 2.96 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.09 Other | | 0.06532 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1496709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496709 -379.7717 -379.7717 15.850349 -432.6486 -81.409926 561.60957 -379.7717 0 1496800 -379.77437 -379.77437 -59.757048 -59.510323 -38.625288 -81.135532 -379.77437 0 1496900 -379.77439 -379.77439 0.27258995 -0.11004996 1.8760246 -0.94820479 -379.77439 0 1497000 -379.77439 -379.77439 -0.11129245 -0.11359737 -0.077182874 -0.14309711 -379.77439 0 1497100 -379.77439 -379.77439 -0.0024791402 -0.0055959918 -0.0034740812 0.0016326523 -379.77439 0 1497200 -379.77439 -379.77439 2.0580553e-05 5.7973643e-05 -1.2517157e-05 1.6285174e-05 -379.77439 0 1497300 -379.77439 -379.77439 2.9147549e-08 1.9255252e-08 3.7903465e-08 3.0283929e-08 -379.77439 0 1497376 -379.77439 -379.77439 -3.3290821e-09 -1.0924682e-09 -5.189119e-10 -8.3758663e-09 -379.77439 0 Loop time of 0.835643 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.771695359 -379.774386399 -379.774386399 Force two-norm initial, final = 0.64642 8.00492e-12 Force max component initial, final = 0.490625 7.31551e-12 Final line search alpha, max atom move = 1 7.31551e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6907 | 0.6907 | 0.6907 | 0.0 | 82.65 Neigh | 0.047537 | 0.047537 | 0.047537 | 0.0 | 5.69 Comm | 0.02436 | 0.02436 | 0.02436 | 0.0 | 2.92 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.09 Other | | 0.07219 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 81 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 : 1497376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497376 -379.63059 -379.63059 83.474601 -327.58466 -2.2967788 580.30524 -379.63059 0 1497400 -379.63355 -379.63355 89.598227 218.77833 28.979575 21.036774 -379.63355 0 1497500 -379.6338 -379.6338 1.4073951 9.7460233 -3.5838103 -1.9400277 -379.6338 0 1497600 -379.63381 -379.63381 14.847733 7.8083339 19.96917 16.765694 -379.63381 0 1497700 -379.63381 -379.63381 -1.6942991 -3.5309019 0.2695699 -1.8215654 -379.63381 0 1497800 -379.63381 -379.63381 0.057701975 0.12830528 0.0018117707 0.042988878 -379.63381 0 1497900 -379.63381 -379.63381 0.0010198136 0.00036442401 0.0016465931 0.0010484236 -379.63381 0 1498000 -379.63381 -379.63381 3.5600607e-06 9.4620868e-06 -1.9710015e-06 3.1890968e-06 -379.63381 0 1498100 -379.63381 -379.63381 4.686109e-08 -4.1438537e-07 7.5995232e-07 -2.0498368e-07 -379.63381 0 1498200 -379.63381 -379.63381 1.6768775e-08 7.3653821e-09 3.1728381e-08 1.1212563e-08 -379.63381 0 1498206 -379.63381 -379.63381 2.2202844e-09 -1.0069496e-08 3.3175143e-09 1.3412835e-08 -379.63381 0 Loop time of 1.04542 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.630594153 -379.633811987 -379.633811987 Force two-norm initial, final = 0.61031 1.52127e-11 Force max component initial, final = 0.507024 1.17174e-11 Final line search alpha, max atom move = 1 1.17174e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86693 | 0.86693 | 0.86693 | 0.0 | 82.93 Neigh | 0.055649 | 0.055649 | 0.055649 | 0.0 | 5.32 Comm | 0.030642 | 0.030642 | 0.030642 | 0.0 | 2.93 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.10 Other | | 0.09094 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1498206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498206 -379.50343 -379.50343 155.71691 -204.53939 70.343318 601.3468 -379.50343 0 1498300 -379.50695 -379.50695 -17.074958 -36.205185 -15.671823 0.65213464 -379.50695 0 1498400 -379.50698 -379.50698 -2.2147767 -3.4579387 -1.0861355 -2.1002558 -379.50698 0 1498500 -379.50698 -379.50698 0.066340801 0.0214114 0.16237436 0.015236642 -379.50698 0 1498600 -379.50698 -379.50698 0.00030566553 0.00020672417 -0.00010635003 0.00081662247 -379.50698 0 1498700 -379.50698 -379.50698 -2.3461639e-07 -2.0298068e-07 -1.2518959e-06 7.5102743e-07 -379.50698 0 1498800 -379.50698 -379.50698 3.7393094e-09 -1.1176341e-08 1.2131138e-08 1.0263131e-08 -379.50698 0 1498802 -379.50698 -379.50698 1.2167229e-08 1.3526511e-08 1.6730377e-08 6.2448001e-09 -379.50698 0 Loop time of 0.766524 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.503429825 -379.506977091 -379.506977091 Force two-norm initial, final = 0.58769 2.20373e-11 Force max component initial, final = 0.52553 1.46243e-11 Final line search alpha, max atom move = 1 1.46243e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62304 | 0.62304 | 0.62304 | 0.0 | 81.28 Neigh | 0.054104 | 0.054104 | 0.054104 | 0.0 | 7.06 Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 3.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06541 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 99 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 : 1498802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498802 -379.39819 -379.39819 209.30319 -116.37525 127.85913 616.42569 -379.39819 0 1498900 -379.40169 -379.40169 -10.826056 21.392781 -14.44152 -39.429428 -379.40169 0 1499000 -379.40173 -379.40173 -9.0663916 -3.7715096 -8.9470667 -14.480598 -379.40173 0 1499100 -379.40174 -379.40174 3.2410746 4.4119292 4.0546904 1.256604 -379.40174 0 1499200 -379.40174 -379.40174 -1.3588945 -1.6553674 -1.4189515 -1.0023646 -379.40174 0 1499300 -379.40174 -379.40174 0.22789762 0.27987032 0.21220638 0.19161615 -379.40174 0 1499400 -379.40174 -379.40174 -0.10070418 0.40054105 -0.25899322 -0.44366037 -379.40174 0 1499500 -379.40174 -379.40174 -0.0073582301 -0.058468865 -0.054225856 0.090620031 -379.40174 0 1499577 -379.40174 -379.40174 0.0012978269 0.00077557389 0.0018912578 0.0012266491 -379.40174 0 Loop time of 1.0334 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.398189671 -379.401735809 -379.401735809 Force two-norm initial, final = 0.584658 4.492e-06 Force max component initial, final = 0.538891 1.65389e-06 Final line search alpha, max atom move = 1 1.65389e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8129 | 0.8129 | 0.8129 | 0.0 | 78.66 Neigh | 0.099483 | 0.099483 | 0.099483 | 0.0 | 9.63 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 3.16 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.08733 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 180 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499577 -379.31912 -379.31912 192.99135 -167.0298 163.57762 582.42621 -379.31912 0 1499600 -379.3214 -379.3214 -53.808817 -306.95732 -47.944736 193.47561 -379.3214 0 1499700 -379.32194 -379.32194 -1.5099068 -0.6339062 -2.270135 -1.6256793 -379.32194 0 1499800 -379.32194 -379.32194 -2.1337344 -0.72499194 -3.0662856 -2.6099257 -379.32194 0 1499900 -379.32194 -379.32194 0.02627801 0.015617947 -0.028408244 0.091624328 -379.32194 0 1500000 -379.32194 -379.32194 -0.0014889087 0.0021132858 -0.0039029505 -0.0026770613 -379.32194 0 1500100 -379.32194 -379.32194 0.00031857726 0.00019467969 8.5340973e-05 0.00067571112 -379.32194 0 1500200 -379.32194 -379.32194 -6.2100138e-06 -8.6947762e-06 -6.5102861e-06 -3.4249791e-06 -379.32194 0 1500300 -379.32194 -379.32194 -1.4903022e-08 -6.6874769e-09 -4.0853257e-08 2.8316672e-09 -379.32194 0 1500350 -379.32194 -379.32194 -2.9981625e-09 -7.037987e-09 -3.7381359e-10 -1.5826869e-09 -379.32194 0 Loop time of 0.989514 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.319117459 -379.321943907 -379.321943907 Force two-norm initial, final = 0.565543 7.80111e-12 Force max component initial, final = 0.509385 6.15894e-12 Final line search alpha, max atom move = 1 6.15894e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83247 | 0.83247 | 0.83247 | 0.0 | 84.13 Neigh | 0.038686 | 0.038686 | 0.038686 | 0.0 | 3.91 Comm | 0.028387 | 0.028387 | 0.028387 | 0.0 | 2.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.09 Other | | 0.08885 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 66 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 : 1500350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500350 -379.26398 -379.26398 101.80282 -336.68433 168.37326 473.71952 -379.26398 0 1500400 -379.26544 -379.26544 35.020024 -24.312543 69.890996 59.48162 -379.26544 0 1500500 -379.26559 -379.26559 0.36666828 -0.13482445 -0.13936675 1.374196 -379.26559 0 1500600 -379.26559 -379.26559 -0.048386984 -0.19594485 0.40341648 -0.35263259 -379.26559 0 1500700 -379.26559 -379.26559 -0.037509252 -0.033661817 -0.041442133 -0.037423806 -379.26559 0 1500800 -379.26559 -379.26559 6.3749438e-06 -0.00023161321 -0.00020786749 0.00045860553 -379.26559 0 1500900 -379.26559 -379.26559 3.5586623e-08 8.5493112e-08 -6.0689468e-08 8.1956225e-08 -379.26559 0 1500977 -379.26559 -379.26559 4.8969377e-09 1.2169128e-09 8.3970303e-09 5.0768701e-09 -379.26559 0 Loop time of 0.769088 on 1 procs for 627 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 = -379.263984856 -379.265591571 -379.265591571 Force two-norm initial, final = 0.536862 1.29542e-11 Force max component initial, final = 0.414483 7.34809e-12 Final line search alpha, max atom move = 1 7.34809e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6444 | 0.6444 | 0.6444 | 0.0 | 83.79 Neigh | 0.03411 | 0.03411 | 0.03411 | 0.0 | 4.44 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.87 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.06767 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500977 -379.23011 -379.23011 71.370718 -282.32863 133.59124 362.84954 -379.23011 0 1501000 -379.23074 -379.23074 13.254509 -25.326833 -76.329251 141.41961 -379.23074 0 1501100 -379.23092 -379.23092 2.1109376 0.22377115 -1.3470313 7.456073 -379.23092 0 1501200 -379.23092 -379.23092 -0.63382473 -0.20120447 -0.61358167 -1.0866881 -379.23092 0 1501300 -379.23092 -379.23092 0.9926003 0.72369399 1.1131594 1.1409475 -379.23092 0 1501400 -379.23092 -379.23092 -0.00083434885 -0.0026250041 0.0053639138 -0.0052419563 -379.23092 0 1501401 -379.23092 -379.23092 0.051373772 -0.018857206 0.0329326 0.14004592 -379.23092 0 Loop time of 0.523908 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.230106927 -379.230918771 -379.230918771 Force two-norm initial, final = 0.422687 0.0001284 Force max component initial, final = 0.317571 0.000122558 Final line search alpha, max atom move = 1 0.000122558 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43559 | 0.43559 | 0.43559 | 0.0 | 83.14 Neigh | 0.026336 | 0.026336 | 0.026336 | 0.0 | 5.03 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 2.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.04596 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1501401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501401 -379.21847 -379.21847 63.098788 -80.338521 52.221195 217.41369 -379.21847 0 1501500 -379.21872 -379.21872 9.0235295 8.130352 12.5261 6.4141363 -379.21872 0 1501600 -379.21873 -379.21873 0.024391586 0.0011952063 0.029860772 0.042118781 -379.21873 0 1501700 -379.21873 -379.21873 0.001593055 -0.064916221 0.03255758 0.037137806 -379.21873 0 1501800 -379.21873 -379.21873 -0.0022061882 -0.00090711977 -0.0023221402 -0.0033893048 -379.21873 0 1501900 -379.21873 -379.21873 -1.784006e-08 -5.6692503e-07 5.3227753e-07 -1.8872684e-08 -379.21873 0 1501996 -379.21873 -379.21873 -5.7331726e-09 -3.8981699e-09 -6.2158522e-09 -7.0854958e-09 -379.21873 0 Loop time of 0.736453 on 1 procs for 595 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 = -379.218472318 -379.218726643 -379.218726643 Force two-norm initial, final = 0.209923 1.28265e-11 Force max component initial, final = 0.190324 6.20238e-12 Final line search alpha, max atom move = 1 6.20238e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62941 | 0.62941 | 0.62941 | 0.0 | 85.46 Neigh | 0.019437 | 0.019437 | 0.019437 | 0.0 | 2.64 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 2.79 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.09 Other | | 0.06628 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501996 -379.22918 -379.22918 33.785297 133.28672 -48.011564 16.080736 -379.22918 0 1502000 -379.22919 -379.22919 -9.6554834 27.441645 -21.612953 -34.795142 -379.22919 0 1502100 -379.22923 -379.22923 1.9930771 9.1180497 1.4910827 -4.6299012 -379.22923 0 1502200 -379.22924 -379.22924 1.7510764 1.9946367 2.5128672 0.74572515 -379.22924 0 1502300 -379.22924 -379.22924 -0.0073308076 0.017609525 -0.0043345611 -0.035267387 -379.22924 0 1502400 -379.22924 -379.22924 0.00020516591 0.012840936 -0.0098719976 -0.0023534403 -379.22924 0 1502500 -379.22924 -379.22924 -9.6089251e-08 -1.8154791e-05 1.5553083e-05 2.3134398e-06 -379.22924 0 1502600 -379.22924 -379.22924 -5.9740231e-08 5.2685744e-07 -6.6122009e-07 -4.4858044e-08 -379.22924 0 1502700 -379.22924 -379.22924 1.5237799e-09 -1.7076838e-09 2.7751352e-09 3.5038882e-09 -379.22924 0 1502738 -379.22924 -379.22924 3.8593288e-09 3.8659294e-09 5.3901779e-09 2.3218789e-09 -379.22924 0 Loop time of 0.920108 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.229179647 -379.229240665 -379.229240665 Force two-norm initial, final = 0.125872 6.28765e-12 Force max component initial, final = 0.116694 4.71953e-12 Final line search alpha, max atom move = 1 4.71953e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79381 | 0.79381 | 0.79381 | 0.0 | 86.27 Neigh | 0.015683 | 0.015683 | 0.015683 | 0.0 | 1.70 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 2.79 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.10 Other | | 0.08386 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502738 -379.26139 -379.26139 -12.680343 295.43221 -117.64687 -215.82637 -379.26139 0 1502800 -379.26181 -379.26181 -1.1288274 -1.4911866 0.42305287 -2.3183485 -379.26181 0 1502900 -379.26183 -379.26183 -2.0491457 -3.4969826 -1.3490648 -1.3013896 -379.26183 0 1503000 -379.26183 -379.26183 -0.18423754 -0.7382225 -0.22779036 0.41330024 -379.26183 0 1503100 -379.26183 -379.26183 -0.046175472 0.11569084 -0.44096488 0.18674763 -379.26183 0 1503200 -379.26183 -379.26183 0.011966935 0.030231476 0.01042889 -0.0047595612 -379.26183 0 1503300 -379.26183 -379.26183 -0.00016775934 -0.00018870187 -0.00018321678 -0.00013135938 -379.26183 0 1503400 -379.26183 -379.26183 2.8745446e-07 6.2093396e-07 -2.1754842e-07 4.5897785e-07 -379.26183 0 1503500 -379.26183 -379.26183 -2.5629568e-09 7.6744194e-09 1.0727168e-08 -2.6090457e-08 -379.26183 0 1503599 -379.26183 -379.26183 1.4213791e-08 -3.2989203e-08 1.9035731e-08 5.6594845e-08 -379.26183 0 Loop time of 1.04532 on 1 procs for 861 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 = -379.261393685 -379.261832227 -379.261832227 Force two-norm initial, final = 0.339447 6.00277e-11 Force max component initial, final = 0.258659 4.95543e-11 Final line search alpha, max atom move = 1 4.95543e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89333 | 0.89333 | 0.89333 | 0.0 | 85.46 Neigh | 0.025531 | 0.025531 | 0.025531 | 0.0 | 2.44 Comm | 0.029946 | 0.029946 | 0.029946 | 0.0 | 2.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.10 Other | | 0.09532 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503599 -379.31482 -379.31482 -97.821201 313.48813 -144.95753 -461.9942 -379.31482 0 1503600 -379.3149 -379.3149 134.10312 209.36115 78.129721 114.81848 -379.3149 0 1503700 -379.31636 -379.31636 -16.880703 -43.516491 -10.205871 3.0802524 -379.31636 0 1503800 -379.31637 -379.31637 -17.969523 -13.793333 -22.232262 -17.882973 -379.31637 0 1503900 -379.31637 -379.31637 -0.015946394 0.030259132 -0.0334931 -0.044605215 -379.31637 0 1504000 -379.31637 -379.31637 -0.01284707 -0.050282824 0.023865949 -0.012124336 -379.31637 0 1504100 -379.31637 -379.31637 -0.00019549411 -0.00010533876 0.0001252774 -0.00060642096 -379.31637 0 1504200 -379.31637 -379.31637 -1.4333893e-06 -1.4345172e-05 8.0294132e-06 2.0155911e-06 -379.31637 0 1504300 -379.31637 -379.31637 -2.6903819e-06 -2.4107846e-06 -3.010699e-06 -2.649662e-06 -379.31637 0 1504400 -379.31637 -379.31637 1.0857048e-08 -1.8194142e-08 5.6452126e-08 -5.6868383e-09 -379.31637 0 1504409 -379.31637 -379.31637 -1.0442466e-07 -1.4244528e-07 -7.7558743e-08 -9.3269959e-08 -379.31637 0 Loop time of 0.994378 on 1 procs for 810 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.314815505 -379.316374966 -379.316374966 Force two-norm initial, final = 0.512156 1.78223e-10 Force max component initial, final = 0.404442 1.24638e-10 Final line search alpha, max atom move = 1 1.24638e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83025 | 0.83025 | 0.83025 | 0.0 | 83.49 Neigh | 0.046221 | 0.046221 | 0.046221 | 0.0 | 4.65 Comm | 0.028954 | 0.028954 | 0.028954 | 0.0 | 2.91 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.09 Other | | 0.08787 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1504409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504409 -379.39321 -379.39321 -253.30307 105.12939 -142.03214 -723.00645 -379.39321 0 1504500 -379.39693 -379.39693 -7.1378749 -35.98218 26.180029 -11.611474 -379.39693 0 1504600 -379.39695 -379.39695 0.66430139 -8.2744787 1.5033381 8.7640448 -379.39695 0 1504679 -379.39695 -379.39695 0.034257886 0.10288102 0.0075468341 -0.0076541918 -379.39695 0 Loop time of 0.359113 on 1 procs for 270 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.393208195 -379.396954593 -379.396954593 Force two-norm initial, final = 0.666458 0.000120941 Force max component initial, final = 0.632764 8.99851e-05 Final line search alpha, max atom move = 1 8.99851e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27679 | 0.27679 | 0.27679 | 0.0 | 77.08 Neigh | 0.040704 | 0.040704 | 0.040704 | 0.0 | 11.33 Comm | 0.011398 | 0.011398 | 0.011398 | 0.0 | 3.17 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.10 Other | | 0.02982 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 69 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 : 1504679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504679 -379.50309 -379.50309 -327.4931 1.530007 -114.98708 -869.02221 -379.50309 0 1504700 -379.50728 -379.50728 42.800135 119.91027 5.6808951 2.8092344 -379.50728 0 1504800 -379.5083 -379.5083 -19.769969 -10.105094 -34.082273 -15.122539 -379.5083 0 1504900 -379.50832 -379.50832 0.55932807 -0.66687501 1.1456906 1.1991686 -379.50832 0 1505000 -379.50832 -379.50832 -0.70079644 -1.2295769 -0.10383809 -0.76897431 -379.50832 0 1505100 -379.50832 -379.50832 0.15447161 0.46675009 0.36721282 -0.37054809 -379.50832 0 1505200 -379.50832 -379.50832 0.041655032 0.21744624 -0.0099570063 -0.082524143 -379.50832 0 1505230 -379.50832 -379.50832 0.066569383 0.066157518 0.20820129 -0.074650656 -379.50832 0 Loop time of 0.726189 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.50308881 -379.508321633 -379.508321633 Force two-norm initial, final = 0.788347 0.000203655 Force max component initial, final = 0.760173 0.00018203 Final line search alpha, max atom move = 1 0.00018203 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57615 | 0.57615 | 0.57615 | 0.0 | 79.34 Neigh | 0.064605 | 0.064605 | 0.064605 | 0.0 | 8.90 Comm | 0.022526 | 0.022526 | 0.022526 | 0.0 | 3.10 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.0621 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1505230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505230 -379.642 -379.642 -270.99811 108.25459 -63.724 -857.52491 -379.642 0 1505300 -379.64677 -379.64677 -36.127944 61.321989 -27.057702 -142.64812 -379.64677 0 1505400 -379.64691 -379.64691 2.9197456 13.851115 -4.7837137 -0.30816492 -379.64691 0 1505500 -379.64692 -379.64692 -1.8415676 -2.5836413 -1.3879734 -1.5530882 -379.64692 0 1505600 -379.64692 -379.64692 2.1863059 4.9613239 -1.5377599 3.1353538 -379.64692 0 1505700 -379.64692 -379.64692 0.013848413 0.0096939354 0.014735132 0.017116172 -379.64692 0 1505800 -379.64692 -379.64692 -0.00010861612 -0.00013734854 -8.0564483e-05 -0.00010793533 -379.64692 0 1505900 -379.64692 -379.64692 1.4045194e-06 6.0414827e-06 -2.4200898e-06 5.9216545e-07 -379.64692 0 1505934 -379.64692 -379.64692 -5.9493833e-10 3.6564066e-07 8.0443527e-08 -4.4786901e-07 -379.64692 0 Loop time of 0.906461 on 1 procs for 704 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.641998922 -379.64691733 -379.64691733 Force two-norm initial, final = 0.783443 5.3248e-10 Force max component initial, final = 0.749704 3.91592e-10 Final line search alpha, max atom move = 1 3.91592e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73714 | 0.73714 | 0.73714 | 0.0 | 81.32 Neigh | 0.061358 | 0.061358 | 0.061358 | 0.0 | 6.77 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 3.03 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.07953 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1505934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505934 -379.79862 -379.79862 -154.84487 291.10891 5.3785733 -761.02211 -379.79862 0 1506000 -379.80245 -379.80245 18.126613 31.941481 42.076021 -19.637663 -379.80245 0 1506100 -379.80248 -379.80248 -4.6210283 -0.40370584 -6.6538026 -6.8055766 -379.80248 0 1506200 -379.80248 -379.80248 4.0588375 3.0155446 3.1386758 6.022292 -379.80248 0 1506300 -379.80248 -379.80248 1.0697165 1.4860788 0.7868645 0.9362062 -379.80248 0 1506400 -379.80248 -379.80248 0.23340592 0.57996742 0.38041809 -0.26016776 -379.80248 0 1506500 -379.80248 -379.80248 0.31640248 0.36649001 0.30746274 0.27525468 -379.80248 0 1506600 -379.80248 -379.80248 0.063036953 -0.014392382 0.058224523 0.14527872 -379.80248 0 1506700 -379.80248 -379.80248 0.00040611562 0.00017300399 -0.00022275454 0.0012680974 -379.80248 0 1506800 -379.80248 -379.80248 8.7395925e-07 -3.1038094e-05 4.4857547e-05 -1.1197575e-05 -379.80248 0 1506814 -379.80248 -379.80248 3.3954151e-06 6.7170058e-06 -1.8791322e-07 3.6571528e-06 -379.80248 0 Loop time of 1.05465 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.798619673 -379.802484184 -379.802484184 Force two-norm initial, final = 0.738341 6.82976e-09 Force max component initial, final = 0.665061 5.86718e-09 Final line search alpha, max atom move = 1 5.86718e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89639 | 0.89639 | 0.89639 | 0.0 | 84.99 Neigh | 0.03063 | 0.03063 | 0.03063 | 0.0 | 2.90 Comm | 0.030354 | 0.030354 | 0.030354 | 0.0 | 2.88 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.10 Other | | 0.09607 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1506814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506814 -379.95984 -379.95984 -38.579172 451.58054 82.004698 -649.32276 -379.95984 0 1506900 -379.96264 -379.96264 3.6696424 15.199952 -4.2903661 0.099340968 -379.96264 0 1507000 -379.96265 -379.96265 -0.71521882 -1.1823662 0.077180249 -1.0404705 -379.96265 0 1507100 -379.96265 -379.96265 0.054184503 0.010011265 0.036187177 0.11635507 -379.96265 0 1507200 -379.96265 -379.96265 -8.800431e-06 -0.00062095861 0.00024053269 0.00035402463 -379.96265 0 1507300 -379.96265 -379.96265 -5.2410109e-07 -4.4851567e-07 -5.0598321e-07 -6.1780438e-07 -379.96265 0 1507400 -379.96265 -379.96265 3.6683819e-08 6.5344947e-08 1.7722555e-08 2.6983956e-08 -379.96265 0 1507465 -379.96265 -379.96265 1.2549144e-09 2.2229263e-09 -2.196292e-09 3.7381087e-09 -379.96265 0 Loop time of 0.791796 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.959840653 -379.962654983 -379.962654983 Force two-norm initial, final = 0.717046 4.42207e-12 Force max component initial, final = 0.567315 3.26689e-12 Final line search alpha, max atom move = 1 3.26689e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65184 | 0.65184 | 0.65184 | 0.0 | 82.32 Neigh | 0.04441 | 0.04441 | 0.04441 | 0.0 | 5.61 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 3.02 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.07071 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1507465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507465 -380.11447 -380.11447 14.299494 487.80239 140.97153 -585.87544 -380.11447 0 1507500 -380.11648 -380.11648 59.906837 137.30158 40.296824 2.1221103 -380.11648 0 1507600 -380.11654 -380.11654 0.24420791 -1.0589569 0.052935418 1.7386452 -380.11654 0 1507700 -380.11654 -380.11654 0.0099755647 0.17278259 -0.23700887 0.094152974 -380.11654 0 1507800 -380.11654 -380.11654 0.0053664476 -0.0021742069 0.0026312587 0.015642291 -380.11654 0 1507900 -380.11654 -380.11654 -7.4584943e-08 -1.2937791e-06 9.9442712e-07 7.5597188e-08 -380.11654 0 1508000 -380.11654 -380.11654 -9.6006439e-09 -1.2733021e-08 -1.6383442e-08 3.1453171e-10 -380.11654 0 1508039 -380.11654 -380.11654 1.0908938e-09 5.8446096e-10 1.7443125e-09 9.4390795e-10 -380.11654 0 Loop time of 0.685377 on 1 procs for 574 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 = -380.114469198 -380.116536209 -380.116536209 Force two-norm initial, final = 0.694696 2.62226e-12 Force max component initial, final = 0.511837 1.52389e-12 Final line search alpha, max atom move = 1 1.52389e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5773 | 0.5773 | 0.5773 | 0.0 | 84.23 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 3.58 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 2.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.06261 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508039 -380.25555 -380.25555 -32.106869 343.67942 163.95799 -603.95802 -380.25555 0 1508100 -380.25719 -380.25719 -50.085655 -93.42404 -37.032617 -19.800308 -380.25719 0 1508200 -380.25721 -380.25721 1.5749051 4.7208869 -2.193136 2.1969645 -380.25721 0 1508300 -380.25721 -380.25721 0.025557946 0.066892379 -0.0078137216 0.017595182 -380.25721 0 1508400 -380.25721 -380.25721 0.0096477032 0.0053603922 0.010576691 0.013006027 -380.25721 0 1508408 -380.25721 -380.25721 0.00029183358 0.00021371658 0.00034159839 0.00032018578 -380.25721 0 Loop time of 0.44778 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.255554361 -380.257214015 -380.257214015 Force two-norm initial, final = 0.637673 2.34264e-06 Force max component initial, final = 0.527624 5.9696e-07 Final line search alpha, max atom move = 1 5.9696e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36441 | 0.36441 | 0.36441 | 0.0 | 81.38 Neigh | 0.029538 | 0.029538 | 0.029538 | 0.0 | 6.60 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 3.08 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.10 Other | | 0.03955 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508408 -380.37914 -380.37914 -84.266831 170.85946 198.05758 -621.71753 -380.37914 0 1508500 -380.38051 -380.38051 -6.0650454 -6.1710717 -7.2859088 -4.7381558 -380.38051 0 1508600 -380.38052 -380.38052 3.1358852 3.1809864 4.4215231 1.8051461 -380.38052 0 1508700 -380.38052 -380.38052 0.029863405 0.34654109 0.0097768613 -0.26672774 -380.38052 0 1508702 -380.38052 -380.38052 0.0085676364 -0.0091629572 0.010046027 0.024819839 -380.38052 0 Loop time of 0.373266 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379139273 -380.380519136 -380.380519136 Force two-norm initial, final = 0.599674 5.6169e-05 Force max component initial, final = 0.543117 2.16879e-05 Final line search alpha, max atom move = 1 2.16879e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28285 | 0.28285 | 0.28285 | 0.0 | 75.78 Neigh | 0.047271 | 0.047271 | 0.047271 | 0.0 | 12.66 Comm | 0.012612 | 0.012612 | 0.012612 | 0.0 | 3.38 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.08 Other | | 0.03015 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 90 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 : 1508702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508702 -380.48146 -380.48146 -107.20733 14.74847 246.38143 -582.75189 -380.48146 0 1508800 -380.48256 -380.48256 16.469136 4.0501521 17.913336 27.443921 -380.48256 0 1508900 -380.48258 -380.48258 -3.1914848 6.0582757 -4.8187955 -10.813935 -380.48258 0 1509000 -380.48259 -380.48259 -0.43694463 -0.2541449 -1.5845665 0.52787751 -380.48259 0 1509100 -380.48259 -380.48259 0.85132138 0.95298834 1.1979505 0.40302531 -380.48259 0 1509200 -380.48259 -380.48259 0.01390632 -0.010672425 -0.021790278 0.074181663 -380.48259 0 1509300 -380.48259 -380.48259 0.00022103606 0.00025396895 0.0002048025 0.00020433672 -380.48259 0 1509400 -380.48259 -380.48259 0.00014634919 5.2211692e-05 0.00026697719 0.0001198587 -380.48259 0 1509500 -380.48259 -380.48259 5.9930754e-08 5.9143056e-08 6.7522439e-08 5.3126768e-08 -380.48259 0 1509536 -380.48259 -380.48259 -2.359239e-08 -2.7249059e-08 -3.0787277e-08 -1.2740834e-08 -380.48259 0 Loop time of 1.09224 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.481460302 -380.482585772 -380.482585772 Force two-norm initial, final = 0.560852 3.83506e-11 Force max component initial, final = 0.50904 2.68857e-11 Final line search alpha, max atom move = 1 2.68857e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87231 | 0.87231 | 0.87231 | 0.0 | 79.86 Neigh | 0.087992 | 0.087992 | 0.087992 | 0.0 | 8.06 Comm | 0.03413 | 0.03413 | 0.03413 | 0.0 | 3.12 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.10 Other | | 0.09653 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509536 -380.55935 -380.55935 -120.98673 -144.2954 281.83057 -500.49535 -380.55935 0 1509600 -380.56017 -380.56017 -21.146235 -12.880589 -18.167389 -32.390728 -380.56017 0 1509700 -380.5602 -380.5602 16.739955 15.057867 20.525232 14.636766 -380.5602 0 1509800 -380.56021 -380.56021 -0.11071435 -0.049048785 -0.14735518 -0.13573908 -380.56021 0 1509893 -380.56021 -380.56021 0.00030294643 0.0098873451 0.0030129562 -0.011991462 -380.56021 0 Loop time of 0.448382 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559348511 -380.560206126 -380.560206126 Force two-norm initial, final = 0.523466 1.56654e-05 Force max component initial, final = 0.437149 1.04756e-05 Final line search alpha, max atom move = 1 1.04756e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35453 | 0.35453 | 0.35453 | 0.0 | 79.07 Neigh | 0.040737 | 0.040737 | 0.040737 | 0.0 | 9.09 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.16 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.03849 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509893 -380.61145 -380.61145 -146.91361 -321.75026 274.3628 -393.35337 -380.61145 0 1509900 -380.61183 -380.61183 10.280613 24.183946 -59.820136 66.478029 -380.61183 0 1510000 -380.61204 -380.61204 3.4658149 2.8480659 4.4233433 3.1260355 -380.61204 0 1510100 -380.61205 -380.61205 1.6619432 0.97243446 2.3581379 1.6552571 -380.61205 0 1510200 -380.61205 -380.61205 0.06294396 0.062359764 0.20599355 -0.079521436 -380.61205 0 1510300 -380.61205 -380.61205 1.0255543 1.0264159 1.0183952 1.0318519 -380.61205 0 1510400 -380.61205 -380.61205 -0.007078212 -0.0019157204 -0.0013384708 -0.017980445 -380.61205 0 1510500 -380.61205 -380.61205 0.00018201114 0.00017158697 0.00019548826 0.00017895818 -380.61205 0 1510600 -380.61205 -380.61205 -4.8189179e-08 -1.0852458e-07 -9.1066869e-08 5.5023909e-08 -380.61205 0 1510655 -380.61205 -380.61205 1.1573444e-07 -2.3714038e-07 6.2595063e-07 -4.1606917e-08 -380.61205 0 Loop time of 0.913803 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611446986 -380.612046238 -380.612046238 Force two-norm initial, final = 0.508816 5.87378e-10 Force max component initial, final = 0.343534 5.46463e-10 Final line search alpha, max atom move = 1 5.46463e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76457 | 0.76457 | 0.76457 | 0.0 | 83.67 Neigh | 0.038752 | 0.038752 | 0.038752 | 0.0 | 4.24 Comm | 0.027199 | 0.027199 | 0.027199 | 0.0 | 2.98 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.08224 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1510655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510655 -380.63874 -380.63874 -177.54821 -490.93999 229.53172 -271.23637 -380.63874 0 1510700 -380.63911 -380.63911 2.4233138 3.6941499 7.1551714 -3.57938 -380.63911 0 1510800 -380.63913 -380.63913 0.35655735 -0.84183174 -0.40014313 2.3116469 -380.63913 0 1510900 -380.63913 -380.63913 1.2389394 0.6799753 1.6444951 1.3923479 -380.63913 0 1511000 -380.63913 -380.63913 0.67651709 0.24134733 0.93289332 0.85531062 -380.63913 0 1511100 -380.63913 -380.63913 -0.008732303 -0.013608428 -0.0034959549 -0.0090925258 -380.63913 0 1511200 -380.63913 -380.63913 -0.0007891639 -0.00068603206 -0.00075486121 -0.00092659845 -380.63913 0 1511300 -380.63913 -380.63913 -5.5834431e-06 -5.9283409e-06 -3.8293202e-06 -6.9926681e-06 -380.63913 0 1511400 -380.63913 -380.63913 4.9065403e-08 3.7697017e-08 4.2454619e-08 6.7044573e-08 -380.63913 0 1511453 -380.63913 -380.63913 -1.1048628e-08 -1.3276002e-08 -8.7519805e-09 -1.1117901e-08 -380.63913 0 Loop time of 0.973426 on 1 procs for 798 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 = -380.638740578 -380.639130169 -380.639130169 Force two-norm initial, final = 0.532059 2.29257e-11 Force max component initial, final = 0.428711 1.1595e-11 Final line search alpha, max atom move = 1 1.1595e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79494 | 0.79494 | 0.79494 | 0.0 | 81.66 Neigh | 0.06063 | 0.06063 | 0.06063 | 0.0 | 6.23 Comm | 0.029724 | 0.029724 | 0.029724 | 0.0 | 3.05 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.09 Other | | 0.08702 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 106 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 : 1511453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511453 -380.64252 -380.64252 -142.5471 -534.33879 220.64326 -113.94576 -380.64252 0 1511500 -380.64271 -380.64271 1.712658 5.4127156 -2.0395715 1.7648298 -380.64271 0 1511600 -380.64272 -380.64272 -0.35563535 -0.50818579 0.49901485 -1.0577351 -380.64272 0 1511700 -380.64272 -380.64272 -0.34095908 -0.90005628 -0.11351115 -0.0093098054 -380.64272 0 1511800 -380.64272 -380.64272 0.65489866 0.34521772 0.7951512 0.82432704 -380.64272 0 1511900 -380.64272 -380.64272 -0.060716174 -0.012896964 -0.074865752 -0.094385805 -380.64272 0 1512000 -380.64272 -380.64272 -0.00029379218 0.00066137368 -0.00042562084 -0.0011171294 -380.64272 0 1512100 -380.64272 -380.64272 4.030045e-07 1.3581164e-05 -3.4122788e-06 -8.9598719e-06 -380.64272 0 1512200 -380.64272 -380.64272 -2.8546421e-07 -1.9594746e-07 -2.9425838e-07 -3.661868e-07 -380.64272 0 1512229 -380.64272 -380.64272 1.6169587e-09 1.4066901e-09 2.609971e-09 8.3421489e-10 -380.64272 0 Loop time of 0.924595 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.642519395 -380.642718359 -380.642718359 Force two-norm initial, final = 0.515723 4.81124e-12 Force max component initial, final = 0.466547 2.27804e-12 Final line search alpha, max atom move = 1 2.27804e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79193 | 0.79193 | 0.79193 | 0.0 | 85.65 Neigh | 0.019131 | 0.019131 | 0.019131 | 0.0 | 2.07 Comm | 0.026533 | 0.026533 | 0.026533 | 0.0 | 2.87 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.08591 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512229 -380.62299 -380.62299 -45.846659 -446.11096 248.82964 59.741343 -380.62299 0 1512300 -380.6231 -380.6231 -2.4909825 -1.94808 -4.2231866 -1.3016809 -380.6231 0 1512400 -380.6231 -380.6231 -1.5371229 -1.4117338 -1.8311049 -1.3685299 -380.6231 0 1512500 -380.6231 -380.6231 -1.1202251 -1.1696409 -1.2486383 -0.94239618 -380.6231 0 1512600 -380.6231 -380.6231 -0.061849718 0.044703775 -0.34706436 0.11681143 -380.6231 0 1512700 -380.6231 -380.6231 -0.018714001 -0.021062545 -0.026889906 -0.0081895524 -380.6231 0 1512800 -380.6231 -380.6231 0.0016742007 0.0052111955 -0.00033203343 0.00014343995 -380.6231 0 1512900 -380.6231 -380.6231 2.6987104e-06 9.8427332e-07 2.6576949e-06 4.4541629e-06 -380.6231 0 1513000 -380.6231 -380.6231 -2.3101459e-09 -3.9443043e-09 -9.1521582e-09 6.1660248e-09 -380.6231 0 1513100 -380.6231 -380.6231 -1.3814137e-10 2.5464545e-09 -2.2635213e-10 -2.7345265e-09 -380.6231 0 1513102 -380.6231 -380.6231 -3.0380436e-09 -5.4662839e-09 -2.2070041e-09 -1.4408427e-09 -380.6231 0 Loop time of 1.00073 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62298906 -380.623099906 -380.623099906 Force two-norm initial, final = 0.449308 5.83018e-12 Force max component initial, final = 0.389473 4.77363e-12 Final line search alpha, max atom move = 1 4.77363e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87019 | 0.87019 | 0.87019 | 0.0 | 86.96 Neigh | 0.0074217 | 0.0074217 | 0.0074217 | 0.0 | 0.74 Comm | 0.028113 | 0.028113 | 0.028113 | 0.0 | 2.81 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.09 Other | | 0.09383 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 12 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 : 1513102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513102 -380.66997 -380.66997 -221.64851 -137.05132 -175.21844 -352.67578 -380.66997 0 1513200 -380.67028 -380.67028 1.7210783 9.3286322 -5.9068738 1.7414765 -380.67028 0 1513300 -380.67028 -380.67028 -0.29989362 -0.31510257 -0.27415126 -0.31042705 -380.67028 0 1513400 -380.67028 -380.67028 -0.038976312 -0.092379627 -0.033945056 0.0093957471 -380.67028 0 1513500 -380.67028 -380.67028 -0.03075565 -0.072887728 0.14114287 -0.16052209 -380.67028 0 1513600 -380.67028 -380.67028 -2.8708637e-06 -3.3290198e-05 3.3459297e-05 -8.7816892e-06 -380.67028 0 1513700 -380.67028 -380.67028 2.032413e-07 2.5311767e-07 1.8366153e-07 1.7294471e-07 -380.67028 0 1513744 -380.67028 -380.67028 5.0461962e-09 5.5130983e-09 2.0636059e-08 -1.1010569e-08 -380.67028 0 Loop time of 0.789918 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 = -380.669968158 -380.670279729 -380.670279729 Force two-norm initial, final = 0.367972 2.17778e-11 Force max component initial, final = 0.30789 1.80134e-11 Final line search alpha, max atom move = 1 1.80134e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64621 | 0.64621 | 0.64621 | 0.0 | 81.81 Neigh | 0.046509 | 0.046509 | 0.046509 | 0.0 | 5.89 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 3.09 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.09 Other | | 0.07193 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 78 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 : 1513744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513744 -380.6328 -380.6328 118.74493 -237.49653 348.20055 245.53076 -380.6328 0 1513800 -380.63299 -380.63299 7.7953902 0.086047845 6.7366674 16.563455 -380.63299 0 1513900 -380.63299 -380.63299 1.4206846 1.2248199 2.5666463 0.47058766 -380.63299 0 1514000 -380.633 -380.633 1.5106856 2.195668 1.2671728 1.0692159 -380.633 0 1514100 -380.633 -380.633 0.12528805 1.349671 -0.2731758 -0.70063106 -380.633 0 1514200 -380.633 -380.633 -0.0031176584 -0.0018686363 0.00075352079 -0.0082378598 -380.633 0 1514300 -380.633 -380.633 0.0013720586 0.0012062734 0.0012179482 0.0016919542 -380.633 0 1514400 -380.633 -380.633 -3.2750869e-06 -1.2579417e-05 -3.8485036e-06 6.6026596e-06 -380.633 0 1514500 -380.633 -380.633 7.5152655e-08 -2.6308666e-06 2.1471017e-06 7.0922281e-07 -380.633 0 1514600 -380.633 -380.633 5.4218633e-09 5.0209037e-09 8.8647778e-09 2.3799085e-09 -380.633 0 1514640 -380.633 -380.633 -1.5649419e-09 2.0390847e-09 -3.1546562e-09 -3.5792543e-09 -380.633 0 Loop time of 1.06047 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.632803676 -380.632995314 -380.632995314 Force two-norm initial, final = 0.427026 4.67037e-12 Force max component initial, final = 0.303939 3.12422e-12 Final line search alpha, max atom move = 1 3.12422e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91304 | 0.91304 | 0.91304 | 0.0 | 86.10 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 1.33 Comm | 0.030954 | 0.030954 | 0.030954 | 0.0 | 2.92 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.10 Other | | 0.1011 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514640 -380.57608 -380.57608 247.10245 -67.370968 377.09325 431.58508 -380.57608 0 1514700 -380.5766 -380.5766 -0.32225792 0.29555296 2.76361 -4.0259367 -380.5766 0 1514800 -380.5766 -380.5766 -0.53429547 -0.67663881 -0.54609194 -0.38015565 -380.5766 0 1514900 -380.5766 -380.5766 0.0076775651 0.0074340589 0.014643589 0.00095504732 -380.5766 0 1515000 -380.5766 -380.5766 -4.5714222e-05 -5.5839019e-05 -4.960818e-05 -3.1695466e-05 -380.5766 0 1515100 -380.5766 -380.5766 -9.3439242e-08 1.1086822e-06 -8.975578e-07 -4.914421e-07 -380.5766 0 1515142 -380.5766 -380.5766 -6.7320571e-10 2.8422705e-08 -9.6720323e-09 -2.077029e-08 -380.5766 0 Loop time of 0.601261 on 1 procs for 502 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 = -380.576082598 -380.576604526 -380.576604526 Force two-norm initial, final = 0.508644 4.3471e-11 Force max component initial, final = 0.376753 2.48195e-11 Final line search alpha, max atom move = 1 2.48195e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50525 | 0.50525 | 0.50525 | 0.0 | 84.03 Neigh | 0.020889 | 0.020889 | 0.020889 | 0.0 | 3.47 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 3.03 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.05619 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1515142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515142 -380.50811 -380.50811 304.47003 -40.762264 358.03703 596.13532 -380.50811 0 1515200 -380.50924 -380.50924 -1.0323654 6.4064332 28.65361 -38.157139 -380.50924 0 1515300 -380.50925 -380.50925 -0.13403512 -0.47770748 0.14562887 -0.07002675 -380.50925 0 1515400 -380.50925 -380.50925 -0.059873918 -0.0043230228 -0.047328802 -0.12796993 -380.50925 0 1515500 -380.50925 -380.50925 -0.0031299526 -0.069147886 -0.22617573 0.28593376 -380.50925 0 1515514 -380.50925 -380.50925 -0.0041752099 -0.051131628 -0.055571196 0.094177194 -380.50925 0 Loop time of 0.467387 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.50810856 -380.509249544 -380.509249544 Force two-norm initial, final = 0.618185 0.00011217 Force max component initial, final = 0.52048 8.22232e-05 Final line search alpha, max atom move = 1 8.22232e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38018 | 0.38018 | 0.38018 | 0.0 | 81.34 Neigh | 0.030007 | 0.030007 | 0.030007 | 0.0 | 6.42 Comm | 0.014516 | 0.014516 | 0.014516 | 0.0 | 3.11 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.09 Other | | 0.04218 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515514 -380.43833 -380.43833 250.70593 -178.24549 298.43696 631.92633 -380.43833 0 1515600 -380.43975 -380.43975 -12.78168 4.4961064 -15.731696 -27.10945 -380.43975 0 1515700 -380.43975 -380.43975 -0.68373783 -0.14977837 -1.7473723 -0.15406281 -380.43975 0 1515800 -380.43975 -380.43975 -0.26756706 -0.88076786 1.2352357 -1.157169 -380.43975 0 1515900 -380.43975 -380.43975 0.29477354 0.35969212 0.23294791 0.29168058 -380.43975 0 1516000 -380.43975 -380.43975 0.001270029 0.00033979159 0.0019528946 0.0015174009 -380.43975 0 1516100 -380.43975 -380.43975 5.1663673e-07 -5.3741136e-07 2.6602712e-06 -5.729497e-07 -380.43975 0 1516103 -380.43975 -380.43975 -1.5287248e-06 -9.4344073e-06 1.1096754e-05 -6.248521e-06 -380.43975 0 Loop time of 0.711394 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.438333655 -380.439754455 -380.439754455 Force two-norm initial, final = 0.641696 1.70863e-08 Force max component initial, final = 0.551842 9.69133e-09 Final line search alpha, max atom move = 1 9.69133e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59701 | 0.59701 | 0.59701 | 0.0 | 83.92 Neigh | 0.027172 | 0.027172 | 0.027172 | 0.0 | 3.82 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.98 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.06523 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1516103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516103 -380.37382 -380.37382 124.44696 -383.78545 223.52578 533.60055 -380.37382 0 1516200 -380.3749 -380.3749 -8.6931841 0.36393516 -11.834088 -14.609399 -380.3749 0 1516300 -380.37491 -380.37491 -2.7313599 -0.9005929 -4.5318802 -2.7616066 -380.37491 0 1516400 -380.37491 -380.37491 0.35158585 2.2922713 -1.1483199 -0.089193813 -380.37491 0 1516500 -380.37491 -380.37491 0.47695254 0.70799886 -0.11902188 0.84188065 -380.37491 0 1516600 -380.37491 -380.37491 -0.040550257 -0.040949889 -0.048329295 -0.032371587 -380.37491 0 1516700 -380.37491 -380.37491 0.003102336 -0.010301306 0.023516071 -0.0039077575 -380.37491 0 1516800 -380.37491 -380.37491 9.3164335e-05 -0.00041977236 -0.001981284 0.0026805494 -380.37491 0 1516900 -380.37491 -380.37491 1.253463e-07 1.1739388e-06 -1.1083179e-06 3.1041803e-07 -380.37491 0 1516996 -380.37491 -380.37491 -3.4965724e-08 -5.0179197e-08 -4.1303862e-08 -1.3414113e-08 -380.37491 0 Loop time of 1.08705 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.373822161 -380.374906858 -380.374906858 Force two-norm initial, final = 0.615004 5.8422e-11 Force max component initial, final = 0.466059 4.38439e-11 Final line search alpha, max atom move = 1 4.38439e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92308 | 0.92308 | 0.92308 | 0.0 | 84.92 Neigh | 0.028996 | 0.028996 | 0.028996 | 0.0 | 2.67 Comm | 0.032246 | 0.032246 | 0.032246 | 0.0 | 2.97 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.09 Other | | 0.1015 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516996 -380.32007 -380.32007 31.002351 -442.66041 146.01276 389.65471 -380.32007 0 1517000 -380.32037 -380.32037 244.18243 361.94643 -133.30817 503.90904 -380.32037 0 1517100 -380.32066 -380.32066 -5.7243749 14.220598 -30.209433 -1.1842897 -380.32066 0 1517200 -380.32067 -380.32067 -0.022148508 0.95603829 -0.75474252 -0.26774129 -380.32067 0 1517300 -380.32067 -380.32067 -0.58011927 -0.63198908 -0.39281706 -0.71555168 -380.32067 0 1517400 -380.32067 -380.32067 -0.19502111 -0.19894092 -0.12290801 -0.26321439 -380.32067 0 1517500 -380.32067 -380.32067 -0.00037604794 0.0002741006 0.00031385783 -0.0017161022 -380.32067 0 1517586 -380.32067 -380.32067 0.0014710953 0.0020623278 0.00070143314 0.0016495248 -380.32067 0 Loop time of 0.736822 on 1 procs for 590 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 = -380.320066031 -380.320670269 -380.320670269 Force two-norm initial, final = 0.535513 2.49908e-06 Force max component initial, final = 0.386668 1.80203e-06 Final line search alpha, max atom move = 1 1.80203e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61263 | 0.61263 | 0.61263 | 0.0 | 83.14 Neigh | 0.033691 | 0.033691 | 0.033691 | 0.0 | 4.57 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 3.01 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.06746 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517586 -380.28436 -380.28436 0.46022062 -297.46877 70.178411 228.67102 -380.28436 0 1517600 -380.28455 -380.28455 5.2762 -2.0478617 14.785785 3.0906769 -380.28455 0 1517700 -380.28458 -380.28458 2.5318332 -1.7765303 5.1841705 4.1878592 -380.28458 0 1517800 -380.28458 -380.28458 0.12170313 -0.44173293 2.6360536 -1.8292113 -380.28458 0 1517900 -380.28458 -380.28458 0.47906415 -0.90688835 -0.3007286 2.6448094 -380.28458 0 1518000 -380.28458 -380.28458 0.01450284 0.015266718 0.050323039 -0.022081236 -380.28458 0 1518100 -380.28458 -380.28458 0.0079898169 0.0074036178 0.0074928553 0.0090729775 -380.28458 0 1518200 -380.28458 -380.28458 0.00022138841 0.00033181653 0.001052351 -0.0007200023 -380.28458 0 1518300 -380.28458 -380.28458 -6.7956164e-08 -1.3327999e-06 -2.0095956e-06 3.138527e-06 -380.28458 0 1518400 -380.28458 -380.28458 -6.8206346e-09 -1.7993201e-08 -2.9943561e-08 2.7474859e-08 -380.28458 0 1518425 -380.28458 -380.28458 2.6041796e-08 4.0529953e-08 -1.6672567e-08 5.4268003e-08 -380.28458 0 Loop time of 0.999822 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284363693 -380.284579919 -380.284579919 Force two-norm initial, final = 0.335907 6.38132e-11 Force max component initial, final = 0.259852 4.73996e-11 Final line search alpha, max atom move = 1 4.73996e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85377 | 0.85377 | 0.85377 | 0.0 | 85.39 Neigh | 0.022566 | 0.022566 | 0.022566 | 0.0 | 2.26 Comm | 0.029226 | 0.029226 | 0.029226 | 0.0 | 2.92 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.10 Other | | 0.09308 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 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 : 1518425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518425 -380.27235 -380.27235 -23.9981 -85.744093 -12.831657 26.581451 -380.27235 0 1518500 -380.27238 -380.27238 -0.86948478 -0.80770222 -0.92811183 -0.8726403 -380.27238 0 1518600 -380.27238 -380.27238 -1.3870804 -0.72059192 -1.2213013 -2.2193481 -380.27238 0 1518700 -380.27238 -380.27238 -0.23193445 -0.6877365 -0.21889793 0.21083106 -380.27238 0 1518800 -380.27238 -380.27238 0.0054191999 0.07182597 0.0050197993 -0.060588169 -380.27238 0 1518900 -380.27238 -380.27238 -0.0048313686 -0.025302365 -0.014754052 0.025562311 -380.27238 0 1518973 -380.27238 -380.27238 0.00047475832 0.00042168512 0.00052883677 0.00047375308 -380.27238 0 Loop time of 0.640824 on 1 procs for 548 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 = -380.272353765 -380.272383766 -380.272383766 Force two-norm initial, final = 0.0805159 7.30045e-07 Force max component initial, final = 0.0749022 4.61957e-07 Final line search alpha, max atom move = 1 4.61957e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55299 | 0.55299 | 0.55299 | 0.0 | 86.29 Neigh | 0.0091166 | 0.0091166 | 0.0091166 | 0.0 | 1.42 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 2.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.0596 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518973 -380.28521 -380.28521 -52.395345 128.37318 -97.739549 -187.81967 -380.28521 0 1519000 -380.28537 -380.28537 9.8928905 14.580104 14.070396 1.0281711 -380.28537 0 1519100 -380.28538 -380.28538 -0.4373553 -0.50272474 -0.088888436 -0.72045273 -380.28538 0 1519200 -380.28539 -380.28539 -0.35064143 0.6760923 -0.4471461 -1.2808705 -380.28539 0 1519276 -380.28539 -380.28539 -0.26136388 -0.26866593 -0.25607942 -0.2593463 -380.28539 0 Loop time of 0.382169 on 1 procs for 303 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 = -380.285214036 -380.285385121 -380.285385121 Force two-norm initial, final = 0.219895 0.000415567 Force max component initial, final = 0.164068 0.00023466 Final line search alpha, max atom move = 1 0.00023466 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31485 | 0.31485 | 0.31485 | 0.0 | 82.39 Neigh | 0.020626 | 0.020626 | 0.020626 | 0.0 | 5.40 Comm | 0.011667 | 0.011667 | 0.011667 | 0.0 | 3.05 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.10 Other | | 0.03457 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519276 -380.31982 -380.31982 -91.009877 286.16658 -179.25939 -379.93682 -380.31982 0 1519300 -380.32034 -380.32034 11.069194 10.801789 15.28406 7.1217332 -380.32034 0 1519400 -380.3204 -380.3204 -0.5493934 0.32650627 0.21479497 -2.1894814 -380.3204 0 1519500 -380.32041 -380.32041 -2.3634284 -2.2395529 -3.6521885 -1.1985438 -380.32041 0 1519600 -380.32041 -380.32041 0.34630437 0.42068804 0.86495216 -0.24672709 -380.32041 0 1519700 -380.32041 -380.32041 -0.0160477 0.061573779 -0.025607708 -0.084109172 -380.32041 0 1519800 -380.32041 -380.32041 -8.248569e-05 -7.9849555e-05 0.00024802073 -0.00041562824 -380.32041 0 1519900 -380.32041 -380.32041 -4.1548134e-08 1.3123531e-07 4.6315203e-07 -7.1903174e-07 -380.32041 0 1519996 -380.32041 -380.32041 -2.4304451e-09 1.0845614e-08 1.8162179e-08 -3.6299128e-08 -380.32041 0 Loop time of 0.900434 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.319817633 -380.320405899 -380.320405899 Force two-norm initial, final = 0.449948 4.48621e-11 Force max component initial, final = 0.331874 3.17108e-11 Final line search alpha, max atom move = 1 3.17108e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76173 | 0.76173 | 0.76173 | 0.0 | 84.60 Neigh | 0.028678 | 0.028678 | 0.028678 | 0.0 | 3.18 Comm | 0.026403 | 0.026403 | 0.026403 | 0.0 | 2.93 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.08262 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1519996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519996 -380.37098 -380.37098 -183.95892 261.76005 -262.94039 -550.69641 -380.37098 0 1520000 -380.37121 -380.37121 -373.38013 -381.83612 -117.38359 -620.92067 -380.37121 0 1520100 -380.37215 -380.37215 -0.7077069 -4.0073292 16.248112 -14.363904 -380.37215 0 1520200 -380.37215 -380.37215 1.9903219 0.40001236 2.6795109 2.8914423 -380.37215 0 1520300 -380.37216 -380.37216 -0.79926562 -0.86788325 -2.6801227 1.1502091 -380.37216 0 1520400 -380.37216 -380.37216 0.035267288 0.28567519 -0.2718194 0.09194608 -380.37216 0 1520500 -380.37216 -380.37216 0.0011339702 0.00071172771 0.00045506768 0.0022351152 -380.37216 0 1520600 -380.37216 -380.37216 1.2821868e-05 -6.7539608e-05 -5.8340204e-05 0.00016434541 -380.37216 0 1520700 -380.37216 -380.37216 -2.6462636e-07 -2.0730544e-06 -6.9582783e-07 1.9750031e-06 -380.37216 0 1520794 -380.37216 -380.37216 -6.0517509e-10 -7.6406289e-09 8.4237132e-09 -2.5986095e-09 -380.37216 0 Loop time of 1.00008 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.370981129 -380.372155846 -380.372155846 Force two-norm initial, final = 0.589593 1.16775e-11 Force max component initial, final = 0.480989 7.3569e-12 Final line search alpha, max atom move = 1 7.3569e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83436 | 0.83436 | 0.83436 | 0.0 | 83.43 Neigh | 0.044805 | 0.044805 | 0.044805 | 0.0 | 4.48 Comm | 0.029739 | 0.029739 | 0.029739 | 0.0 | 2.97 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.09004 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520794 -380.43391 -380.43391 -288.08232 129.31459 -343.89795 -649.6636 -380.43391 0 1520800 -380.43487 -380.43487 246.93938 372.87342 238.61291 129.3318 -380.43487 0 1520900 -380.43542 -380.43542 -30.010646 -22.489781 -38.439418 -29.102739 -380.43542 0 1521000 -380.43544 -380.43544 0.98787082 2.0392556 2.1263955 -1.2020387 -380.43544 0 1521100 -380.43544 -380.43544 0.59913978 2.0942541 0.29249959 -0.58933434 -380.43544 0 1521200 -380.43544 -380.43544 1.0158343 1.0347683 1.1357831 0.8769515 -380.43544 0 1521300 -380.43544 -380.43544 -0.040615709 -0.064764033 -0.025913168 -0.031169926 -380.43544 0 1521400 -380.43544 -380.43544 0.00015911073 0.00013485741 9.5874312e-05 0.00024660047 -380.43544 0 1521500 -380.43544 -380.43544 -5.3128171e-05 -5.2405419e-05 -5.3094512e-05 -5.3884581e-05 -380.43544 0 1521600 -380.43544 -380.43544 9.70532e-09 9.8543177e-09 2.3275447e-08 -4.0138046e-09 -380.43544 0 1521642 -380.43544 -380.43544 1.353958e-09 -1.4823839e-10 4.482407e-09 -2.7229451e-10 -380.43544 0 Loop time of 1.09973 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.43391407 -380.435440194 -380.435440194 Force two-norm initial, final = 0.663838 4.73441e-12 Force max component initial, final = 0.56734 3.91393e-12 Final line search alpha, max atom move = 1 3.91393e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88199 | 0.88199 | 0.88199 | 0.0 | 80.20 Neigh | 0.086295 | 0.086295 | 0.086295 | 0.0 | 7.85 Comm | 0.034443 | 0.034443 | 0.034443 | 0.0 | 3.13 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.09 Other | | 0.09575 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521642 -380.50089 -380.50089 -308.24864 75.928289 -411.83263 -588.84158 -380.50089 0 1521700 -380.50199 -380.50199 27.696802 36.327637 11.492658 35.270111 -380.50199 0 1521800 -380.50202 -380.50202 0.80449459 3.9695467 -1.2925229 -0.26353999 -380.50202 0 1521900 -380.50202 -380.50202 -1.9999125 -3.0831259 -2.6563784 -0.26023324 -380.50202 0 1522000 -380.50202 -380.50202 -0.16040436 1.2056476 -0.81014842 -0.87671228 -380.50202 0 1522100 -380.50202 -380.50202 -0.00035047645 0.00082083281 -0.001618481 -0.00025378116 -380.50202 0 1522200 -380.50202 -380.50202 -1.3374165e-05 -1.3588767e-05 -4.7948941e-06 -2.1738835e-05 -380.50202 0 1522224 -380.50202 -380.50202 -1.4210886e-06 -9.6710423e-07 -2.7816552e-06 -5.1450639e-07 -380.50202 0 Loop time of 0.742145 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.50089337 -380.502021042 -380.502021042 Force two-norm initial, final = 0.64054 1.16731e-08 Force max component initial, final = 0.514113 2.42852e-09 Final line search alpha, max atom move = 1 2.42852e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61732 | 0.61732 | 0.61732 | 0.0 | 83.18 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 4.76 Comm | 0.022104 | 0.022104 | 0.022104 | 0.0 | 2.98 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.06658 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522224 -380.55991 -380.55991 -213.44863 181.46199 -437.78463 -384.02325 -380.55991 0 1522300 -380.56036 -380.56036 35.935064 34.78479 45.15785 27.862552 -380.56036 0 1522400 -380.56037 -380.56037 -0.19234389 0.18119677 -0.74653096 -0.011697484 -380.56037 0 1522500 -380.56037 -380.56037 -0.30921986 -0.34165731 -0.44700631 -0.13899597 -380.56037 0 1522600 -380.56037 -380.56037 0.26866098 -0.034048965 0.50936765 0.33066426 -380.56037 0 1522700 -380.56037 -380.56037 1.1601751e-06 -2.1868215e-05 5.2922783e-05 -2.7574043e-05 -380.56037 0 1522800 -380.56037 -380.56037 3.1224093e-07 3.4063375e-07 3.0006389e-07 2.9602514e-07 -380.56037 0 1522900 -380.56037 -380.56037 -3.437685e-09 -7.8018131e-09 3.9562505e-09 -6.4674925e-09 -380.56037 0 1522969 -380.56037 -380.56037 2.1733675e-09 3.3604433e-09 5.9417081e-09 -2.7820489e-09 -380.56037 0 Loop time of 0.933029 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559913859 -380.560366947 -380.560366947 Force two-norm initial, final = 0.536342 7.58729e-12 Force max component initial, final = 0.382145 5.1871e-12 Final line search alpha, max atom move = 1 5.1871e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79283 | 0.79283 | 0.79283 | 0.0 | 84.97 Neigh | 0.026387 | 0.026387 | 0.026387 | 0.0 | 2.83 Comm | 0.027052 | 0.027052 | 0.027052 | 0.0 | 2.90 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.09 Other | | 0.08572 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522969 -380.59956 -380.59956 -67.37574 381.51291 -412.48787 -171.15226 -380.59956 0 1523000 -380.59974 -380.59974 3.0607075 8.6955557 6.9485947 -6.4620278 -380.59974 0 1523100 -380.59974 -380.59974 1.8614864 6.6362712 -0.25111086 -0.80070118 -380.59974 0 1523200 -380.59974 -380.59974 0.7957276 0.5825666 0.5359796 1.2686366 -380.59974 0 1523300 -380.59974 -380.59974 -0.00094957242 -0.0020538615 -0.0027125011 0.0019176454 -380.59974 0 1523400 -380.59974 -380.59974 -1.8977862e-07 -4.7473542e-06 -3.0872759e-06 7.2652943e-06 -380.59974 0 1523500 -380.59974 -380.59974 -2.4362367e-07 -2.3734129e-07 -2.7574395e-07 -2.1778577e-07 -380.59974 0 1523538 -380.59974 -380.59974 -2.5643348e-08 -7.5649493e-08 -1.8046648e-09 5.2411421e-10 -380.59974 0 Loop time of 0.709465 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.59956305 -380.599744952 -380.599744952 Force two-norm initial, final = 0.513227 6.62742e-11 Force max component initial, final = 0.360014 6.60017e-11 Final line search alpha, max atom move = 1 6.60017e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61102 | 0.61102 | 0.61102 | 0.0 | 86.12 Neigh | 0.010798 | 0.010798 | 0.010798 | 0.0 | 1.52 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 2.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.09 Other | | 0.06637 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523538 -380.61412 -380.61412 72.670478 556.81868 -362.48068 23.673433 -380.61412 0 1523600 -380.61429 -380.61429 0.36489803 3.583453 -3.6597709 1.171012 -380.61429 0 1523700 -380.61429 -380.61429 -0.42500993 3.7320728 -3.8705352 -1.1365674 -380.61429 0 1523800 -380.61429 -380.61429 -0.33717203 -0.88194059 -1.3411508 1.2115753 -380.61429 0 1523900 -380.61429 -380.61429 0.52025875 0.50299667 0.49091115 0.56686842 -380.61429 0 1524000 -380.61429 -380.61429 -0.0010261195 0.00077899091 0.00018910832 -0.0040464578 -380.61429 0 1524100 -380.61429 -380.61429 -6.2987683e-06 5.2579854e-05 -3.0638433e-05 -4.0837726e-05 -380.61429 0 1524200 -380.61429 -380.61429 2.0320532e-07 2.4600292e-07 1.8294928e-07 1.8066375e-07 -380.61429 0 1524215 -380.61429 -380.61429 -4.2370579e-08 -5.5895677e-08 -2.2244588e-08 -4.8971471e-08 -380.61429 0 Loop time of 0.819458 on 1 procs for 677 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 = -380.614121865 -380.614292444 -380.614292444 Force two-norm initial, final = 0.58045 6.9767e-11 Force max component initial, final = 0.485963 4.87663e-11 Final line search alpha, max atom move = 1 4.87663e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71079 | 0.71079 | 0.71079 | 0.0 | 86.74 Neigh | 0.0079837 | 0.0079837 | 0.0079837 | 0.0 | 0.97 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 2.82 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.07664 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524215 -380.60203 -380.60203 182.61727 645.72668 -307.73031 209.85545 -380.60203 0 1524300 -380.60233 -380.60233 -0.43708717 -0.38839688 3.2297824 -4.1526471 -380.60233 0 1524400 -380.60233 -380.60233 0.27342425 0.52307468 3.0314071 -2.734209 -380.60233 0 1524500 -380.60233 -380.60233 0.66041045 0.9284304 0.87989883 0.17290213 -380.60233 0 1524600 -380.60233 -380.60233 -0.049593792 0.045620773 -0.03072944 -0.16367271 -380.60233 0 1524700 -380.60234 -380.60234 -0.0068464386 -0.010063375 -0.0023264889 -0.0081494515 -380.60234 0 1524800 -380.60234 -380.60234 -1.9252702e-05 2.5876626e-05 -7.593161e-05 -7.7031208e-06 -380.60234 0 1524900 -380.60234 -380.60234 -2.0075078e-07 -1.4047595e-06 1.9535342e-06 -1.151027e-06 -380.60234 0 1524966 -380.60234 -380.60234 -4.17733e-07 -8.1010293e-07 -3.3645607e-08 -4.0945046e-07 -380.60234 0 Loop time of 0.930806 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.602030805 -380.602335001 -380.602335001 Force two-norm initial, final = 0.651765 8.05741e-10 Force max component initial, final = 0.563585 7.06854e-10 Final line search alpha, max atom move = 1 7.06854e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7984 | 0.7984 | 0.7984 | 0.0 | 85.77 Neigh | 0.017655 | 0.017655 | 0.017655 | 0.0 | 1.90 Comm | 0.026945 | 0.026945 | 0.026945 | 0.0 | 2.89 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.08676 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524966 -380.56375 -380.56375 234.46762 604.33903 -267.29023 366.35407 -380.56375 0 1525000 -380.56427 -380.56427 6.2674234 -4.8522095 8.1729449 15.481535 -380.56427 0 1525100 -380.56429 -380.56429 0.47586173 0.67605238 0.60070562 0.15082719 -380.56429 0 1525200 -380.56429 -380.56429 0.3718673 0.52480191 0.41583104 0.17496894 -380.56429 0 1525300 -380.56429 -380.56429 0.011205005 0.010366081 0.011127037 0.012121898 -380.56429 0 1525400 -380.56429 -380.56429 -1.5397394e-05 -1.5213032e-05 -1.6395461e-05 -1.4583688e-05 -380.56429 0 1525500 -380.56429 -380.56429 -4.3874589e-08 -4.6728718e-08 -5.8761539e-08 -2.6133509e-08 -380.56429 0 1525537 -380.56429 -380.56429 1.1938006e-09 4.0796506e-09 6.3647065e-09 -6.8629552e-09 -380.56429 0 Loop time of 0.733691 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.563745571 -380.564293638 -380.564293638 Force two-norm initial, final = 0.662511 1.20137e-11 Force max component initial, final = 0.527528 5.99091e-12 Final line search alpha, max atom move = 1 5.99091e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61958 | 0.61958 | 0.61958 | 0.0 | 84.45 Neigh | 0.024512 | 0.024512 | 0.024512 | 0.0 | 3.34 Comm | 0.021264 | 0.021264 | 0.021264 | 0.0 | 2.90 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.06751 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525537 -380.50008 -380.50008 205.89632 423.64781 -268.14787 462.18902 -380.50008 0 1525600 -380.50082 -380.50082 -12.428007 -23.141406 -9.8365364 -4.3060804 -380.50082 0 1525700 -380.50084 -380.50084 -0.79779177 5.583606 -11.526358 3.5493771 -380.50084 0 1525800 -380.50084 -380.50084 -1.654028 -1.4868867 -1.8837518 -1.5914453 -380.50084 0 1525900 -380.50084 -380.50084 -0.0014725687 0.0039989325 0.0041409341 -0.012557573 -380.50084 0 1526000 -380.50084 -380.50084 -3.1125524e-05 7.2874624e-06 2.29626e-05 -0.00012362663 -380.50084 0 1526100 -380.50084 -380.50084 -1.4897694e-06 -1.6044485e-06 -1.3471708e-06 -1.517689e-06 -380.50084 0 1526200 -380.50084 -380.50084 3.0886026e-09 4.6499622e-09 2.7118028e-09 1.9040427e-09 -380.50084 0 1526241 -380.50084 -380.50084 2.3062339e-10 3.6724094e-09 2.9703835e-10 -3.2775776e-09 -380.50084 0 Loop time of 0.87758 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.500077386 -380.500839941 -380.500839941 Force two-norm initial, final = 0.600497 5.49438e-12 Force max component initial, final = 0.403514 3.20599e-12 Final line search alpha, max atom move = 1 3.20599e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73794 | 0.73794 | 0.73794 | 0.0 | 84.09 Neigh | 0.03437 | 0.03437 | 0.03437 | 0.0 | 3.92 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 2.93 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.10 Other | | 0.07853 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 1526241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526241 -380.41151 -380.41151 145.84568 196.36833 -271.02138 512.1901 -380.41151 0 1526300 -380.41238 -380.41238 -6.9150041 3.1315333 -10.367811 -13.508735 -380.41238 0 1526400 -380.41242 -380.41242 -0.75739324 0.64549303 1.2937969 -4.2114696 -380.41242 0 1526500 -380.41242 -380.41242 1.8978825 1.4377422 1.5440505 2.7118547 -380.41242 0 1526600 -380.41242 -380.41242 -0.48874853 -0.12360792 -0.90000859 -0.44262908 -380.41242 0 1526700 -380.41242 -380.41242 -0.024111129 0.011996661 -0.044916198 -0.039413851 -380.41242 0 1526800 -380.41242 -380.41242 -0.007572897 -0.0081931391 -0.01269867 -0.001826882 -380.41242 0 1526900 -380.41242 -380.41242 -0.0010560605 -0.0013271042 -0.0011353992 -0.00070567803 -380.41242 0 1527000 -380.41242 -380.41242 -5.2416397e-05 -4.9505331e-05 -5.2893295e-05 -5.4850566e-05 -380.41242 0 1527021 -380.41242 -380.41242 -5.3742778e-07 -4.4291299e-07 -5.3667559e-07 -6.3269475e-07 -380.41242 0 Loop time of 0.99843 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411507642 -380.41242221 -380.41242221 Force two-norm initial, final = 0.541618 8.24973e-10 Force max component initial, final = 0.447239 5.52387e-10 Final line search alpha, max atom move = 1 5.52387e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81887 | 0.81887 | 0.81887 | 0.0 | 82.02 Neigh | 0.05938 | 0.05938 | 0.05938 | 0.0 | 5.95 Comm | 0.030543 | 0.030543 | 0.030543 | 0.0 | 3.06 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.09 Other | | 0.08852 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 99 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 : 1527021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527021 -380.30023 -380.30023 100.41307 -2.4531283 -240.45844 544.15077 -380.30023 0 1527100 -380.30131 -380.30131 3.4007008 5.0342248 7.8079777 -2.6401002 -380.30131 0 1527200 -380.30133 -380.30133 0.45600644 3.8379201 -1.4363177 -1.0335831 -380.30133 0 1527300 -380.30133 -380.30133 -0.017528792 -0.01714464 -0.019620468 -0.015821269 -380.30133 0 1527400 -380.30133 -380.30133 3.3788161e-05 0.00010463702 -2.1792538e-05 1.852e-05 -380.30133 0 1527500 -380.30133 -380.30133 6.4821679e-09 -4.3262947e-08 5.8490785e-08 4.2186657e-09 -380.30133 0 1527581 -380.30133 -380.30133 4.7950053e-09 5.326731e-09 -2.4616002e-09 1.1519885e-08 -380.30133 0 Loop time of 0.725016 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 = -380.30022657 -380.301332048 -380.301332048 Force two-norm initial, final = 0.529447 1.17507e-11 Force max component initial, final = 0.475206 1.00583e-11 Final line search alpha, max atom move = 1 1.00583e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59752 | 0.59752 | 0.59752 | 0.0 | 82.42 Neigh | 0.040093 | 0.040093 | 0.040093 | 0.0 | 5.53 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 3.01 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.06478 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527581 -380.17027 -380.17027 58.657494 -180.54846 -208.21844 564.73938 -380.17027 0 1527600 -380.17149 -380.17149 -154.42198 -224.25569 -75.045769 -163.96447 -380.17149 0 1527700 -380.1717 -380.1717 0.0090625589 -3.2056201 3.2721088 -0.039301047 -380.1717 0 1527800 -380.1717 -380.1717 3.9596035 5.4072859 2.1530428 4.3184819 -380.1717 0 1527900 -380.1717 -380.1717 -0.4111159 1.2086777 -0.27931193 -2.1627134 -380.1717 0 1528000 -380.1717 -380.1717 -0.90488215 -0.60957797 -1.0224894 -1.0825791 -380.1717 0 1528100 -380.1717 -380.1717 0.0088882612 0.012406467 0.0057222949 0.0085360215 -380.1717 0 1528200 -380.1717 -380.1717 1.9821048e-06 7.3934113e-07 5.6472184e-05 -5.126521e-05 -380.1717 0 1528300 -380.1717 -380.1717 6.5601935e-08 -2.5679095e-06 4.5149487e-06 -1.7502334e-06 -380.1717 0 1528400 -380.1717 -380.1717 6.4825183e-09 7.8994499e-09 8.7412269e-09 2.8068783e-09 -380.1717 0 1528428 -380.1717 -380.1717 1.334332e-08 5.8513273e-09 3.0451694e-09 3.1133464e-08 -380.1717 0 Loop time of 1.05363 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.17027318 -380.171704461 -380.171704461 Force two-norm initial, final = 0.561826 2.83771e-11 Force max component initial, final = 0.493237 2.7185e-11 Final line search alpha, max atom move = 1 2.7185e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88994 | 0.88994 | 0.88994 | 0.0 | 84.46 Neigh | 0.036884 | 0.036884 | 0.036884 | 0.0 | 3.50 Comm | 0.030547 | 0.030547 | 0.030547 | 0.0 | 2.90 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.09 Other | | 0.09505 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528428 -380.02651 -380.02651 11.30076 -358.48027 -191.24041 583.62296 -380.02651 0 1528500 -380.02848 -380.02848 19.11159 5.147973 41.654231 10.532565 -380.02848 0 1528600 -380.02851 -380.02851 -3.7335984 -7.8761435 -10.560489 7.2358373 -380.02851 0 1528700 -380.02852 -380.02852 -0.010319225 -0.082944002 0.077864591 -0.025878264 -380.02852 0 1528800 -380.02852 -380.02852 -0.00012564934 -0.00010116014 -0.00027376842 -2.0194647e-06 -380.02852 0 1528900 -380.02852 -380.02852 6.5173398e-08 -1.1853532e-07 -1.0724518e-07 4.2130069e-07 -380.02852 0 1528936 -380.02852 -380.02852 -3.4649533e-09 -4.4014909e-09 -4.6236025e-09 -1.3697664e-09 -380.02852 0 Loop time of 0.704059 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.026513767 -380.028520987 -380.028520987 Force two-norm initial, final = 0.637729 9.05293e-12 Force max component initial, final = 0.509774 4.03898e-12 Final line search alpha, max atom move = 1 4.03898e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55219 | 0.55219 | 0.55219 | 0.0 | 78.43 Neigh | 0.068689 | 0.068689 | 0.068689 | 0.0 | 9.76 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 3.20 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.10 Other | | 0.05981 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1528936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528936 -379.87468 -379.87468 -7.8874759 -455.52867 -159.97694 591.84319 -379.87468 0 1529000 -379.87727 -379.87727 15.323315 -13.02139 23.977939 35.013398 -379.87727 0 1529100 -379.87737 -379.87737 -1.5301618 -0.84670912 -3.9591427 0.21536642 -379.87737 0 1529200 -379.87737 -379.87737 -2.9999418 -3.6617452 -2.4751078 -2.8629725 -379.87737 0 1529300 -379.87737 -379.87737 1.7636327 0.18845069 2.4227214 2.6797261 -379.87737 0 1529400 -379.87737 -379.87737 0.0046304126 0.0074215543 0.0047811909 0.0016884926 -379.87737 0 1529500 -379.87737 -379.87737 0.0015008445 0.0048848195 0.00097024825 -0.0013525343 -379.87737 0 1529600 -379.87737 -379.87737 2.9728677e-05 6.3971234e-06 8.1842044e-05 9.4686326e-07 -379.87737 0 1529700 -379.87737 -379.87737 1.3988754e-07 1.5138547e-07 1.719638e-07 9.6313343e-08 -379.87737 0 1529800 -379.87737 -379.87737 5.0628836e-09 -1.506881e-09 9.1990873e-09 7.4964446e-09 -379.87737 0 1529832 -379.87737 -379.87737 -1.1914364e-09 -4.1485295e-09 1.7628742e-10 3.9793289e-10 -379.87737 0 Loop time of 1.13835 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.874683557 -379.877367976 -379.877367976 Force two-norm initial, final = 0.688006 4.85668e-12 Force max component initial, final = 0.516997 3.62549e-12 Final line search alpha, max atom move = 1 3.62549e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95585 | 0.95585 | 0.95585 | 0.0 | 83.97 Neigh | 0.042941 | 0.042941 | 0.042941 | 0.0 | 3.77 Comm | 0.033814 | 0.033814 | 0.033814 | 0.0 | 2.97 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.09 Other | | 0.1045 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1529832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529832 -379.7224 -379.7224 31.555082 -407.59593 -91.462826 593.724 -379.7224 0 1529900 -379.72565 -379.72565 65.706338 80.454409 52.442614 64.221991 -379.72565 0 1530000 -379.72569 -379.72569 1.8517122 -1.3451102 4.4664992 2.4337475 -379.72569 0 1530100 -379.72569 -379.72569 0.17434142 0.80640704 -0.080755106 -0.20262766 -379.72569 0 1530200 -379.72569 -379.72569 -0.10359261 -0.077269924 -0.089986078 -0.14352183 -379.72569 0 1530300 -379.72569 -379.72569 0.046896421 0.058836713 0.026535858 0.055316692 -379.72569 0 1530400 -379.72569 -379.72569 -0.00078793841 -0.00097391613 -0.0006060975 -0.00078380162 -379.72569 0 1530500 -379.72569 -379.72569 7.987895e-06 2.6486328e-05 1.1353924e-05 -1.3876567e-05 -379.72569 0 1530600 -379.72569 -379.72569 -5.9995452e-08 -6.6182761e-08 -5.9623588e-08 -5.4180007e-08 -379.72569 0 1530677 -379.72569 -379.72569 4.6597753e-09 2.0663663e-08 1.4459595e-09 -8.1302964e-09 -379.72569 0 Loop time of 1.05879 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722395623 -379.725686742 -379.725686742 Force two-norm initial, final = 0.660593 3.52162e-11 Force max component initial, final = 0.518697 1.80614e-11 Final line search alpha, max atom move = 1 1.80614e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88887 | 0.88887 | 0.88887 | 0.0 | 83.95 Neigh | 0.041348 | 0.041348 | 0.041348 | 0.0 | 3.91 Comm | 0.031269 | 0.031269 | 0.031269 | 0.0 | 2.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.0961 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 73 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 : 1530677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530677 -379.57845 -379.57845 95.570268 -295.8134 -16.125347 598.64956 -379.57845 0 1530700 -379.58186 -379.58186 19.342595 1.7317926 -3.0846434 59.380635 -379.58186 0 1530800 -379.58219 -379.58219 -0.64166145 -0.07414274 -0.51257124 -1.3382704 -379.58219 0 1530900 -379.58219 -379.58219 -0.60326323 -1.0020781 0.27224227 -1.0799539 -379.58219 0 1531000 -379.58219 -379.58219 0.013244665 -0.0097914163 0.023748624 0.025776789 -379.58219 0 1531100 -379.58219 -379.58219 -2.316702e-06 0.00015619654 -0.00026193893 9.8792281e-05 -379.58219 0 1531200 -379.58219 -379.58219 2.6276544e-07 1.7361047e-07 8.8735142e-08 5.2595069e-07 -379.58219 0 1531300 -379.58219 -379.58219 1.2843909e-08 -1.3558258e-08 3.5218554e-08 1.6871431e-08 -379.58219 0 1531332 -379.58219 -379.58219 2.3493414e-09 -1.7695744e-09 -3.7166516e-10 9.1892637e-09 -379.58219 0 Loop time of 0.82255 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.578452936 -379.582187737 -379.582187737 Force two-norm initial, final = 0.614224 8.96562e-12 Force max component initial, final = 0.523098 8.02851e-12 Final line search alpha, max atom move = 1 8.02851e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68839 | 0.68839 | 0.68839 | 0.0 | 83.69 Neigh | 0.035081 | 0.035081 | 0.035081 | 0.0 | 4.26 Comm | 0.024167 | 0.024167 | 0.024167 | 0.0 | 2.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.07395 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531332 -379.45154 -379.45154 157.42551 -185.56334 46.182516 611.65737 -379.45154 0 1531400 -379.45533 -379.45533 0.68242137 -13.590337 -42.020046 57.657648 -379.45533 0 1531500 -379.45549 -379.45549 -0.39350395 5.1529642 -2.3784782 -3.9549978 -379.45549 0 1531600 -379.45549 -379.45549 0.3140014 0.48435909 0.086855966 0.37078916 -379.45549 0 1531700 -379.45549 -379.45549 -0.80507325 -0.8169638 -1.0243031 -0.57395279 -379.45549 0 1531800 -379.45549 -379.45549 -0.0012235417 0.00071296433 0.0021372712 -0.0065208605 -379.45549 0 1531900 -379.45549 -379.45549 -0.00016289923 -0.000176739 -0.00016346865 -0.00014849003 -379.45549 0 1532000 -379.45549 -379.45549 -5.1933443e-06 -5.0439e-06 -5.7979411e-06 -4.738192e-06 -379.45549 0 1532100 -379.45549 -379.45549 2.5026775e-07 2.9912126e-07 1.822703e-07 2.6941168e-07 -379.45549 0 1532189 -379.45549 -379.45549 7.8011039e-10 1.4598772e-08 -7.8507371e-09 -4.407704e-09 -379.45549 0 Loop time of 1.13244 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.451544958 -379.455494547 -379.455494547 Force two-norm initial, final = 0.590073 1.60622e-11 Force max component initial, final = 0.53462 1.27673e-11 Final line search alpha, max atom move = 1 1.27673e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92151 | 0.92151 | 0.92151 | 0.0 | 81.37 Neigh | 0.074937 | 0.074937 | 0.074937 | 0.0 | 6.62 Comm | 0.034934 | 0.034934 | 0.034934 | 0.0 | 3.08 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.09 Other | | 0.09984 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 125 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 : 1532189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532189 -379.34883 -379.34883 196.32833 -123.30583 89.833315 622.4575 -379.34883 0 1532200 -379.35152 -379.35152 -19.680695 -4.2617487 -52.573611 -2.2067256 -379.35152 0 1532300 -379.35258 -379.35258 67.923914 68.837585 37.049751 97.884406 -379.35258 0 1532400 -379.35263 -379.35263 -0.81270304 -3.1509132 -0.64418163 1.3569857 -379.35263 0 1532500 -379.35263 -379.35263 -2.1923719 -1.6121049 -3.8392114 -1.1257992 -379.35263 0 1532600 -379.35263 -379.35263 0.0057851013 0.070140556 -0.36901497 0.31622972 -379.35263 0 1532700 -379.35263 -379.35263 0.032216586 0.029722393 0.036087071 0.030840295 -379.35263 0 1532800 -379.35263 -379.35263 -0.00090675348 -0.010830172 0.00049850514 0.0076114065 -379.35263 0 1532900 -379.35263 -379.35263 0.00067925967 0.0007312998 0.00062905283 0.00067742638 -379.35263 0 1533000 -379.35263 -379.35263 9.8307446e-09 1.3678146e-07 -3.0052129e-07 1.9323206e-07 -379.35263 0 1533100 -379.35263 -379.35263 -1.2581395e-08 -1.3267918e-08 -7.0795981e-09 -1.739667e-08 -379.35263 0 1533157 -379.35263 -379.35263 2.6951246e-10 1.5195172e-09 -5.7230009e-10 -1.3867978e-10 -379.35263 0 Loop time of 1.23909 on 1 procs for 968 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.348825886 -379.352631425 -379.352631425 Force two-norm initial, final = 0.584512 1.96249e-12 Force max component initial, final = 0.544276 1.32946e-12 Final line search alpha, max atom move = 1 1.32946e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 82.39 Neigh | 0.068946 | 0.068946 | 0.068946 | 0.0 | 5.56 Comm | 0.037598 | 0.037598 | 0.037598 | 0.0 | 3.03 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.09 Other | | 0.1103 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1533157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533157 -379.27339 -379.27339 160.35686 -207.99093 110.09786 578.96365 -379.27339 0 1533200 -379.27601 -379.27601 -17.072869 -1.3383645 -19.050496 -30.829747 -379.27601 0 1533300 -379.27622 -379.27622 -3.728192 9.7527848 -4.5508016 -16.386559 -379.27622 0 1533400 -379.27623 -379.27623 -1.7405204 -1.4759222 -2.8767476 -0.8688913 -379.27623 0 1533500 -379.27623 -379.27623 -0.031715331 -0.19791576 -0.045821825 0.1485916 -379.27623 0 1533600 -379.27623 -379.27623 0.0031126176 -0.0014949814 0.0026957846 0.0081370495 -379.27623 0 1533700 -379.27623 -379.27623 9.6623641e-05 0.00010176744 0.00010368001 8.4423474e-05 -379.27623 0 1533800 -379.27623 -379.27623 2.5034023e-06 2.7014515e-06 2.4293858e-06 2.3793697e-06 -379.27623 0 1533900 -379.27623 -379.27623 -5.980025e-09 -9.0815266e-09 -3.8330538e-08 2.947199e-08 -379.27623 0 1534000 -379.27623 -379.27623 1.2267493e-09 -1.7201578e-10 1.7158387e-09 2.1364249e-09 -379.27623 0 1534009 -379.27623 -379.27623 1.675621e-08 1.7529654e-08 3.7255222e-08 -4.5162469e-09 -379.27623 0 Loop time of 1.09227 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.273388632 -379.276233812 -379.276233812 Force two-norm initial, final = 0.561593 3.73496e-11 Force max component initial, final = 0.506484 3.26015e-11 Final line search alpha, max atom move = 1 3.26015e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8954 | 0.8954 | 0.8954 | 0.0 | 81.98 Neigh | 0.065398 | 0.065398 | 0.065398 | 0.0 | 5.99 Comm | 0.033281 | 0.033281 | 0.033281 | 0.0 | 3.05 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.09 Other | | 0.09697 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1534009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534009 -379.22165 -379.22165 55.825096 -385.34525 98.028565 454.79198 -379.22165 0 1534100 -379.22305 -379.22305 24.653967 67.559824 -70.712327 77.114402 -379.22305 0 1534200 -379.2231 -379.2231 -2.8442129 2.4804536 -8.6962615 -2.3168308 -379.2231 0 1534300 -379.2231 -379.2231 -0.032339806 0.10856525 -0.18900618 -0.016578488 -379.2231 0 1534400 -379.2231 -379.2231 -6.5981412e-05 -0.0002525779 -0.00013706059 0.00019169425 -379.2231 0 1534500 -379.2231 -379.2231 -4.5092322e-07 5.6539429e-06 -1.1286905e-05 4.2801922e-06 -379.2231 0 1534533 -379.2231 -379.2231 2.2988005e-08 3.919328e-07 -3.6597359e-07 4.3004808e-08 -379.2231 0 Loop time of 0.680107 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.22164596 -379.223098069 -379.223098069 Force two-norm initial, final = 0.534548 4.72846e-10 Force max component initial, final = 0.398026 3.43198e-10 Final line search alpha, max atom move = 1 3.43198e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54971 | 0.54971 | 0.54971 | 0.0 | 80.83 Neigh | 0.048877 | 0.048877 | 0.048877 | 0.0 | 7.19 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 3.11 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05962 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534533 -379.19035 -379.19035 18.387042 -318.76687 51.677117 322.25088 -379.19035 0 1534600 -379.19091 -379.19091 -50.449354 -77.262024 -35.336043 -38.749996 -379.19091 0 1534700 -379.19096 -379.19096 -0.58847703 -2.1308615 3.8543802 -3.4889498 -379.19096 0 1534800 -379.19096 -379.19096 0.7280851 0.12332159 2.8010662 -0.74013247 -379.19096 0 1534900 -379.19097 -379.19097 -0.43391916 -0.47970256 -0.40862558 -0.41342934 -379.19097 0 1535000 -379.19097 -379.19097 0.011107402 0.021184506 -0.046743958 0.058881659 -379.19097 0 1535100 -379.19097 -379.19097 -0.0002315286 -0.0006439781 -0.00098666976 0.00093606205 -379.19097 0 1535200 -379.19097 -379.19097 -1.9274349e-05 -1.6402135e-05 -2.0362369e-05 -2.1058544e-05 -379.19097 0 1535300 -379.19097 -379.19097 -1.1910053e-07 1.3651219e-08 -2.2625339e-07 -1.4469942e-07 -379.19097 0 1535306 -379.19097 -379.19097 -2.0267168e-07 -2.43825e-07 -2.0393792e-07 -1.6025212e-07 -379.19097 0 Loop time of 1.03829 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.190352829 -379.19096546 -379.19096546 Force two-norm initial, final = 0.401903 3.13373e-10 Force max component initial, final = 0.282103 2.13525e-10 Final line search alpha, max atom move = 1 2.13525e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84368 | 0.84368 | 0.84368 | 0.0 | 81.26 Neigh | 0.069004 | 0.069004 | 0.069004 | 0.0 | 6.65 Comm | 0.031859 | 0.031859 | 0.031859 | 0.0 | 3.07 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.10 Other | | 0.09254 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535306 -379.18018 -379.18018 26.693366 -94.589449 6.7621299 167.90742 -379.18018 0 1535400 -379.18031 -379.18031 15.866406 15.382401 14.94865 17.268167 -379.18031 0 1535500 -379.18033 -379.18033 -2.4497478 1.0927219 -2.7150418 -5.7269235 -379.18033 0 1535600 -379.18033 -379.18033 -0.21707424 0.83077951 0.56408139 -2.0460836 -379.18033 0 1535700 -379.18033 -379.18033 -0.0034842795 0.013800304 0.013069678 -0.037322821 -379.18033 0 1535800 -379.18033 -379.18033 -0.00091712094 0.0079931386 0.0040819165 -0.014826418 -379.18033 0 1535900 -379.18033 -379.18033 -9.9615795e-06 9.7275163e-05 6.2252828e-05 -0.00018941273 -379.18033 0 1536000 -379.18033 -379.18033 -5.2805492e-06 -8.3610738e-06 9.1786185e-08 -7.57236e-06 -379.18033 0 1536100 -379.18033 -379.18033 -1.1676531e-08 -6.7381614e-08 3.1243125e-08 1.1088948e-09 -379.18033 0 1536191 -379.18033 -379.18033 -7.0621026e-09 -5.5496528e-09 -1.7231083e-09 -1.3913547e-08 -379.18033 0 Loop time of 1.13582 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.180178247 -379.180334439 -379.180334439 Force two-norm initial, final = 0.170163 1.34527e-11 Force max component initial, final = 0.147011 1.21813e-11 Final line search alpha, max atom move = 1 1.21813e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92057 | 0.92057 | 0.92057 | 0.0 | 81.05 Neigh | 0.078634 | 0.078634 | 0.078634 | 0.0 | 6.92 Comm | 0.035138 | 0.035138 | 0.035138 | 0.0 | 3.09 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.09 Other | | 0.1003 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 132 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 : 1536191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536191 -379.1915 -379.1915 41.217124 160.04231 -16.372118 -20.018821 -379.1915 0 1536200 -379.19153 -379.19153 -19.597 -21.78532 -13.047147 -23.958534 -379.19153 0 1536300 -379.19155 -379.19155 -0.522128 -1.5180964 -0.62531484 0.57702727 -379.19155 0 1536400 -379.19156 -379.19156 -0.86933798 0.73074127 -2.4950867 -0.84366853 -379.19156 0 1536500 -379.19156 -379.19156 -0.080580991 -0.077014242 -0.073407133 -0.091321598 -379.19156 0 1536600 -379.19156 -379.19156 -0.00038958797 -0.0082232241 0.0072659437 -0.00021148353 -379.19156 0 1536700 -379.19156 -379.19156 -3.4054751e-06 -5.5615213e-06 -2.5892116e-06 -2.0656923e-06 -379.19156 0 1536800 -379.19156 -379.19156 -2.8130315e-09 -5.5080648e-09 2.2197399e-08 -2.5128429e-08 -379.19156 0 1536900 -379.19156 -379.19156 -3.6303986e-10 -6.2831005e-09 8.3972594e-09 -3.2032785e-09 -379.19156 0 1536901 -379.19156 -379.19156 2.1432853e-08 1.2425276e-08 2.3942123e-08 2.793116e-08 -379.19156 0 Loop time of 0.882128 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.191497488 -379.191555705 -379.191555705 Force two-norm initial, final = 0.142609 3.40468e-11 Force max component initial, final = 0.140136 2.44582e-11 Final line search alpha, max atom move = 1 2.44582e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75515 | 0.75515 | 0.75515 | 0.0 | 85.61 Neigh | 0.017686 | 0.017686 | 0.017686 | 0.0 | 2.00 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 2.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.10 Other | | 0.08266 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536901 -379.22366 -379.22366 17.535296 348.16083 -48.441633 -247.11331 -379.22366 0 1537000 -379.22409 -379.22409 -3.3871028 -2.8502064 -6.6019763 -0.70912562 -379.22409 0 1537100 -379.2241 -379.2241 -2.7505295 -1.83213 -4.3609775 -2.058481 -379.2241 0 1537200 -379.2241 -379.2241 0.45102648 0.18421044 0.44516854 0.72370045 -379.2241 0 1537300 -379.2241 -379.2241 0.00021160329 -0.0069008144 0.0090760218 -0.0015403975 -379.2241 0 1537400 -379.2241 -379.2241 0.00046186037 0.00039669451 0.00054895753 0.00043992908 -379.2241 0 1537500 -379.2241 -379.2241 7.9017041e-07 -6.8624652e-06 1.695746e-06 7.5372304e-06 -379.2241 0 1537589 -379.2241 -379.2241 -6.2517477e-09 5.5197894e-08 1.1252214e-08 -8.5205351e-08 -379.2241 0 Loop time of 0.85311 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.223656239 -379.224099004 -379.224099004 Force two-norm initial, final = 0.378362 9.90399e-11 Force max component initial, final = 0.304861 7.46186e-11 Final line search alpha, max atom move = 1 7.46186e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71667 | 0.71667 | 0.71667 | 0.0 | 84.01 Neigh | 0.031666 | 0.031666 | 0.031666 | 0.0 | 3.71 Comm | 0.025292 | 0.025292 | 0.025292 | 0.0 | 2.96 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.09 Other | | 0.07854 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 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 : 1537589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537589 -379.27658 -379.27658 -72.805153 366.89282 -84.837219 -500.47106 -379.27658 0 1537600 -379.27758 -379.27758 -18.746634 -281.28966 -110.3413 335.39105 -379.27758 0 1537700 -379.2782 -379.2782 -0.94523551 -6.8193294 -2.6603819 6.6440047 -379.2782 0 1537800 -379.27822 -379.27822 1.0500182 0.83179378 0.87646928 1.4417916 -379.27822 0 1537900 -379.27822 -379.27822 0.055567695 -0.25089399 0.14115819 0.27643889 -379.27822 0 1538000 -379.27822 -379.27822 0.020075299 0.015041686 0.019694204 0.025490007 -379.27822 0 1538100 -379.27822 -379.27822 5.1252934e-06 6.9018529e-06 9.9630222e-06 -1.488995e-06 -379.27822 0 1538200 -379.27822 -379.27822 -3.2845644e-06 -2.7745569e-06 -3.4085858e-06 -3.6705506e-06 -379.27822 0 1538300 -379.27822 -379.27822 -1.0463765e-09 9.7501136e-09 -2.3568979e-09 -1.0532345e-08 -379.27822 0 1538340 -379.27822 -379.27822 2.2370073e-09 8.5225043e-09 1.9167801e-09 -3.7282624e-09 -379.27822 0 Loop time of 0.943349 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.276580754 -379.278219387 -379.278219387 Force two-norm initial, final = 0.554367 1.189e-11 Force max component initial, final = 0.438189 7.45798e-12 Final line search alpha, max atom move = 1 7.45798e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78747 | 0.78747 | 0.78747 | 0.0 | 83.48 Neigh | 0.04046 | 0.04046 | 0.04046 | 0.0 | 4.29 Comm | 0.028089 | 0.028089 | 0.028089 | 0.0 | 2.98 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.08626 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1538340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538340 -379.3546 -379.3546 -241.09872 142.72753 -97.998845 -768.02485 -379.3546 0 1538400 -379.35851 -379.35851 -131.06304 -92.751385 -169.89078 -130.54695 -379.35851 0 1538500 -379.35862 -379.35862 -4.3828731 -3.9122174 -10.311598 1.075196 -379.35862 0 1538600 -379.35863 -379.35863 -2.1552855 -4.4254947 -1.8707921 -0.16956964 -379.35863 0 1538700 -379.35863 -379.35863 -1.7104228 -0.098715284 1.1047193 -6.1372725 -379.35863 0 1538800 -379.35863 -379.35863 -0.061668549 0.023539973 -0.12579663 -0.082748986 -379.35863 0 1538900 -379.35863 -379.35863 -0.0004842977 -0.0019123849 0.0014966516 -0.0010371598 -379.35863 0 1538969 -379.35863 -379.35863 9.1099244e-05 -7.4911836e-06 9.9911527e-05 0.00018087739 -379.35863 0 Loop time of 0.832141 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354601253 -379.3586282 -379.3586282 Force two-norm initial, final = 0.702948 1.81258e-07 Force max component initial, final = 0.672263 1.58337e-07 Final line search alpha, max atom move = 1 1.58337e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64536 | 0.64536 | 0.64536 | 0.0 | 77.55 Neigh | 0.088144 | 0.088144 | 0.088144 | 0.0 | 10.59 Comm | 0.027123 | 0.027123 | 0.027123 | 0.0 | 3.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.10 Other | | 0.07057 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1538969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538969 -379.46523 -379.46523 -332.0001 7.9490524 -84.296485 -919.65285 -379.46523 0 1539000 -379.47 -379.47 -5.4737591 64.471497 -46.122268 -34.770507 -379.47 0 1539100 -379.4709 -379.4709 -1.4993778 1.295676 -1.273539 -4.5202705 -379.4709 0 1539200 -379.47091 -379.47091 -0.038150796 0.61323761 -5.2867004 4.5590104 -379.47091 0 1539300 -379.47091 -379.47091 1.0037211 1.1794568 2.3759135 -0.54420712 -379.47091 0 1539400 -379.47091 -379.47091 0.16657714 0.16540012 0.1860415 0.14828978 -379.47091 0 1539500 -379.47091 -379.47091 0.019135221 0.075953927 0.066509844 -0.085058108 -379.47091 0 1539600 -379.47091 -379.47091 0.0056056495 0.024024848 -0.0055560862 -0.0016518133 -379.47091 0 1539700 -379.47091 -379.47091 0.00852877 -0.033077184 0.064664986 -0.0060014918 -379.47091 0 1539800 -379.47091 -379.47091 9.0892061e-07 1.7953143e-05 1.3699156e-05 -2.8925537e-05 -379.47091 0 1539900 -379.47091 -379.47091 -1.9364422e-07 -2.9344033e-07 -1.9684032e-07 -9.065203e-08 -379.47091 0 1539955 -379.47091 -379.47091 3.0055799e-09 4.4776702e-09 2.4552917e-09 2.0837778e-09 -379.47091 0 Loop time of 1.26662 on 1 procs for 986 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.465231522 -379.470913679 -379.470913679 Force two-norm initial, final = 0.828775 5.34659e-12 Force max component initial, final = 0.804567 3.91481e-12 Final line search alpha, max atom move = 1 3.91481e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 81.80 Neigh | 0.0741 | 0.0741 | 0.0741 | 0.0 | 5.85 Comm | 0.039338 | 0.039338 | 0.039338 | 0.0 | 3.11 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.09 Other | | 0.1157 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1539955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539955 -379.60674 -379.60674 -288.62331 86.183951 -43.534923 -908.51897 -379.60674 0 1540000 -379.61188 -379.61188 -26.048179 -41.559178 -31.937839 -4.6475202 -379.61188 0 1540100 -379.61212 -379.61212 2.9997294 -0.93694969 6.2449005 3.6912373 -379.61212 0 1540200 -379.61212 -379.61212 0.1112731 1.5348247 0.14173852 -1.3427439 -379.61212 0 1540300 -379.61212 -379.61212 0.007951701 0.022939489 -0.015896173 0.016811787 -379.61212 0 1540387 -379.61212 -379.61212 0.0006995959 0.00074056374 0.00069718317 0.00066104078 -379.61212 0 Loop time of 0.547243 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.606740127 -379.612121588 -379.612121588 Force two-norm initial, final = 0.82471 1.06124e-06 Force max component initial, final = 0.794366 6.47147e-07 Final line search alpha, max atom move = 1 6.47147e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4434 | 0.4434 | 0.4434 | 0.0 | 81.02 Neigh | 0.037148 | 0.037148 | 0.037148 | 0.0 | 6.79 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 3.13 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.04894 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540387 -379.76806 -379.76806 -180.92022 253.39726 17.339326 -813.49723 -379.76806 0 1540400 -379.77149 -379.77149 78.262968 71.2803 97.28762 66.220985 -379.77149 0 1540500 -379.77239 -379.77239 -2.3930902 -1.9144859 -0.33111207 -4.9336727 -379.77239 0 1540600 -379.7724 -379.7724 3.4347127 5.8988412 7.606224 -3.2009271 -379.7724 0 1540700 -379.7724 -379.7724 0.67623053 0.44428937 0.15910002 1.4253022 -379.7724 0 1540800 -379.7724 -379.7724 0.095100861 0.078638237 0.082947917 0.12371643 -379.7724 0 1540900 -379.7724 -379.7724 4.1689141e-05 -2.2251721e-05 6.5745315e-05 8.1573828e-05 -379.7724 0 1541000 -379.7724 -379.7724 1.2170993e-06 3.9147483e-06 -6.2811062e-07 3.6466025e-07 -379.7724 0 1541100 -379.7724 -379.7724 4.0225867e-08 1.178649e-08 5.1507964e-08 5.7383149e-08 -379.7724 0 1541146 -379.7724 -379.7724 7.6619782e-10 5.9592565e-09 -4.2799863e-09 6.1932324e-10 -379.7724 0 Loop time of 0.954565 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.768063702 -379.772400214 -379.772400214 Force two-norm initial, final = 0.772684 6.86729e-12 Force max component initial, final = 0.710972 5.20566e-12 Final line search alpha, max atom move = 1 5.20566e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79459 | 0.79459 | 0.79459 | 0.0 | 83.24 Neigh | 0.04181 | 0.04181 | 0.04181 | 0.0 | 4.38 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 3.04 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.10 Other | | 0.08806 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1541146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541146 -379.93627 -379.93627 -67.864657 416.58139 88.386382 -708.56175 -379.93627 0 1541200 -379.93953 -379.93953 8.78029 11.097329 -14.11589 29.359431 -379.93953 0 1541300 -379.93958 -379.93958 1.088248 0.89695529 0.12972677 2.2380621 -379.93958 0 1541400 -379.93958 -379.93958 -0.17352051 -0.11705477 -0.31200873 -0.091498018 -379.93958 0 1541500 -379.93958 -379.93958 -0.0229761 -0.024306785 -0.021919107 -0.022702408 -379.93958 0 1541600 -379.93958 -379.93958 -6.3107056e-06 0.00021326865 -0.000229604 -2.5967711e-06 -379.93958 0 1541700 -379.93958 -379.93958 9.8730851e-09 4.6146968e-09 6.8652087e-10 2.4318038e-08 -379.93958 0 1541800 -379.93958 -379.93958 1.1238303e-09 8.8050015e-09 6.3567939e-10 -6.06919e-09 -379.93958 0 1541802 -379.93958 -379.93958 1.4680558e-09 9.8487437e-10 1.4915678e-09 1.9277252e-09 -379.93958 0 Loop time of 0.799921 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.936266679 -379.939579561 -379.939579561 Force two-norm initial, final = 0.747555 3.21543e-12 Force max component initial, final = 0.619102 1.68479e-12 Final line search alpha, max atom move = 1 1.68479e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67445 | 0.67445 | 0.67445 | 0.0 | 84.31 Neigh | 0.025365 | 0.025365 | 0.025365 | 0.0 | 3.17 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 2.98 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.10 Other | | 0.07535 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541802 -380.09977 -380.09977 -8.469496 482.41467 149.29935 -657.12251 -380.09977 0 1541900 -380.10235 -380.10235 -0.21656039 4.4929021 -3.100302 -2.0422813 -380.10235 0 1542000 -380.10236 -380.10236 1.0192359 1.9398374 -1.3000272 2.4178973 -380.10236 0 1542100 -380.10236 -380.10236 -0.64055505 -1.4232613 -0.3086201 -0.18978373 -380.10236 0 1542200 -380.10236 -380.10236 0.17235052 -0.036818053 0.37879769 0.17507192 -380.10236 0 1542300 -380.10236 -380.10236 0.0055729178 0.013738227 -0.002456924 0.0054374505 -380.10236 0 1542400 -380.10236 -380.10236 0.011211397 0.016590334 0.0086595186 0.0083843378 -380.10236 0 1542500 -380.10236 -380.10236 0.00025867223 0.0011758182 -0.00050104104 0.00010123954 -380.10236 0 1542600 -380.10236 -380.10236 3.6778789e-08 6.3462353e-08 -2.2546947e-07 2.7234348e-07 -380.10236 0 1542700 -380.10236 -380.10236 -5.3588279e-09 7.3109415e-08 2.9040708e-08 -1.1822661e-07 -380.10236 0 1542716 -380.10236 -380.10236 3.0885772e-09 -9.8768274e-09 5.935396e-09 1.3207163e-08 -380.10236 0 Loop time of 1.13634 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099765078 -380.10235836 -380.10235836 Force two-norm initial, final = 0.744439 1.96571e-11 Force max component initial, final = 0.574094 1.15422e-11 Final line search alpha, max atom move = 1 1.15422e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94801 | 0.94801 | 0.94801 | 0.0 | 83.43 Neigh | 0.045037 | 0.045037 | 0.045037 | 0.0 | 3.96 Comm | 0.034708 | 0.034708 | 0.034708 | 0.0 | 3.05 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.10 Other | | 0.1073 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542716 -380.25059 -380.25059 -51.925233 366.7006 171.9989 -694.47519 -380.25059 0 1542800 -380.25278 -380.25278 -13.753615 -24.919616 -13.095968 -3.2452611 -380.25278 0 1542900 -380.25281 -380.25281 -5.8235965 -7.0545808 0.37459634 -10.790805 -380.25281 0 1543000 -380.25281 -380.25281 -0.095290441 1.8634847 0.61239157 -2.7617476 -380.25281 0 1543100 -380.25281 -380.25281 0.14222386 -0.052792101 0.44721131 0.032252381 -380.25281 0 1543200 -380.25281 -380.25281 0.011237746 0.019834598 0.018818727 -0.0049400863 -380.25281 0 1543300 -380.25281 -380.25281 -1.3003028e-05 -0.00011028189 -0.00016347094 0.00023474375 -380.25281 0 1543400 -380.25281 -380.25281 -1.5380962e-07 -9.9227058e-08 -1.5058074e-07 -2.1162108e-07 -380.25281 0 1543500 -380.25281 -380.25281 1.865976e-08 8.0974602e-08 -4.1687431e-08 1.6692108e-08 -380.25281 0 1543591 -380.25281 -380.25281 4.275812e-09 5.3056755e-09 7.2323788e-09 2.8938167e-10 -380.25281 0 Loop time of 1.07768 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.250593864 -380.252811859 -380.252811859 Force two-norm initial, final = 0.71908 1.06399e-11 Force max component initial, final = 0.606706 6.31773e-12 Final line search alpha, max atom move = 1 6.31773e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89285 | 0.89285 | 0.89285 | 0.0 | 82.85 Neigh | 0.050079 | 0.050079 | 0.050079 | 0.0 | 4.65 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 3.10 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.10 Other | | 0.1001 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1543591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543591 -380.38409 -380.38409 -120.02323 171.62158 185.15998 -716.85126 -380.38409 0 1543600 -380.38536 -380.38536 315.05596 293.15098 332.83735 319.17956 -380.38536 0 1543700 -380.38592 -380.38592 -3.5879686 0.69094248 -6.5329357 -4.9219126 -380.38592 0 1543800 -380.38593 -380.38593 -1.1641294 -0.61419191 -2.257823 -0.62037324 -380.38593 0 1543900 -380.38593 -380.38593 -0.23056794 -0.571113 -0.10424736 -0.016343479 -380.38593 0 1544000 -380.38593 -380.38593 0.08276299 0.028274504 0.075603053 0.14441141 -380.38593 0 1544100 -380.38593 -380.38593 -0.0029006977 -0.0030037257 -0.0018336922 -0.0038646751 -380.38593 0 1544200 -380.38593 -380.38593 0.00011751887 8.0047379e-05 0.00049020512 -0.00021769587 -380.38593 0 1544263 -380.38593 -380.38593 1.5604683e-05 1.4213977e-05 3.9851227e-05 -7.2511547e-06 -380.38593 0 Loop time of 0.82865 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384089245 -380.385926249 -380.385926249 Force two-norm initial, final = 0.676872 5.34233e-08 Force max component initial, final = 0.626221 3.48058e-08 Final line search alpha, max atom move = 1 3.48058e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68632 | 0.68632 | 0.68632 | 0.0 | 82.82 Neigh | 0.038537 | 0.038537 | 0.038537 | 0.0 | 4.65 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 3.09 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.10 Other | | 0.07726 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544263 -380.49557 -380.49557 -153.43894 -6.4267155 211.62322 -665.51331 -380.49557 0 1544300 -380.49689 -380.49689 20.480457 71.546168 -14.440329 4.3355319 -380.49689 0 1544400 -380.49699 -380.49699 -5.3103919 -3.0660875 -7.8396549 -5.0254334 -380.49699 0 1544500 -380.497 -380.497 -0.24900044 -0.75616202 0.63086784 -0.62170715 -380.497 0 1544600 -380.497 -380.497 -1.1765419 -1.1134393 -1.753073 -0.66311338 -380.497 0 1544700 -380.497 -380.497 -0.00040268744 0.0011710547 0.00030639319 -0.0026855102 -380.497 0 1544800 -380.497 -380.497 -2.2991571e-07 4.3364759e-07 2.0618735e-06 -3.1852682e-06 -380.497 0 1544861 -380.497 -380.497 1.3306014e-08 -2.0921665e-07 5.7533896e-07 -3.2620427e-07 -380.497 0 Loop time of 0.716529 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.495567951 -380.49699683 -380.49699683 Force two-norm initial, final = 0.619884 6.08914e-10 Force max component initial, final = 0.581319 5.02408e-10 Final line search alpha, max atom move = 1 5.02408e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58279 | 0.58279 | 0.58279 | 0.0 | 81.34 Neigh | 0.045683 | 0.045683 | 0.045683 | 0.0 | 6.38 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 3.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06461 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544861 -380.58131 -380.58131 -180.3867 -196.90663 229.99289 -574.24637 -380.58131 0 1544900 -380.5823 -380.5823 -56.94061 -112.1583 -22.193127 -36.4704 -380.5823 0 1545000 -380.58238 -380.58238 -3.0121327 -0.97727524 -5.3142601 -2.7448626 -380.58238 0 1545100 -380.58238 -380.58238 -0.72578856 3.8149044 -3.124936 -2.8673341 -380.58238 0 1545200 -380.58238 -380.58238 1.524449 1.6620406 2.0069398 0.90436648 -380.58238 0 1545300 -380.58238 -380.58238 -0.056802153 -0.088679798 -0.0020457853 -0.079680877 -380.58238 0 1545400 -380.58238 -380.58238 -0.0002592941 -0.0032056427 0.00064931102 0.0017784494 -380.58238 0 1545500 -380.58238 -380.58238 -0.00054078478 -0.00010058824 -0.00094876509 -0.00057300102 -380.58238 0 1545600 -380.58238 -380.58238 -2.8703811e-06 -5.0555602e-05 3.2481473e-05 9.4629857e-06 -380.58238 0 1545700 -380.58238 -380.58238 -1.68166e-07 -1.1667292e-07 -7.0560257e-08 -3.1726483e-07 -380.58238 0 1545800 -380.58238 -380.58238 5.8300641e-09 6.7774734e-09 1.7647762e-09 8.9479428e-09 -380.58238 0 1545832 -380.58238 -380.58238 -2.6314883e-09 -1.1980244e-09 -7.088077e-09 3.9163637e-10 -380.58238 0 Loop time of 1.16917 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.581313191 -380.582383141 -380.582383141 Force two-norm initial, final = 0.574481 7.18204e-12 Force max component initial, final = 0.50154 6.18842e-12 Final line search alpha, max atom move = 1 6.18842e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9829 | 0.9829 | 0.9829 | 0.0 | 84.07 Neigh | 0.038724 | 0.038724 | 0.038724 | 0.0 | 3.31 Comm | 0.035474 | 0.035474 | 0.035474 | 0.0 | 3.03 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.10 Other | | 0.1107 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1545832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545832 -380.64047 -380.64047 -220.65649 -412.26349 213.0727 -462.77868 -380.64047 0 1545900 -380.64121 -380.64121 8.2496878 11.53879 7.7521956 5.4580781 -380.64121 0 1546000 -380.64124 -380.64124 -0.41698654 -1.4967134 -0.025044029 0.2707978 -380.64124 0 1546090 -380.64124 -380.64124 -0.011406459 -0.027619405 0.026314732 -0.032914704 -380.64124 0 Loop time of 0.329437 on 1 procs for 258 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 = -380.640470229 -380.641237058 -380.641237058 Force two-norm initial, final = 0.577591 4.41185e-05 Force max component initial, final = 0.40413 2.87447e-05 Final line search alpha, max atom move = 1 2.87447e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26406 | 0.26406 | 0.26406 | 0.0 | 80.15 Neigh | 0.024878 | 0.024878 | 0.024878 | 0.0 | 7.55 Comm | 0.010522 | 0.010522 | 0.010522 | 0.0 | 3.19 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.09 Other | | 0.02964 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546090 -380.67452 -380.67452 -221.55221 -561.93303 206.67142 -309.39503 -380.67452 0 1546100 -380.67483 -380.67483 1.6890271 -21.181161 18.661255 7.5869869 -380.67483 0 1546200 -380.67496 -380.67496 0.67600659 -3.4890403 5.0165496 0.50051049 -380.67496 0 1546300 -380.67497 -380.67497 -0.98651782 -3.0375728 1.7352448 -1.6572254 -380.67497 0 1546400 -380.67497 -380.67497 -0.28569265 1.332123 -1.3716548 -0.81754606 -380.67497 0 1546500 -380.67497 -380.67497 0.01681413 0.037002068 0.11575365 -0.10231332 -380.67497 0 1546600 -380.67497 -380.67497 -0.00067346791 -0.00096886402 -0.00040673731 -0.00064480241 -380.67497 0 1546700 -380.67497 -380.67497 -2.9680965e-06 -1.420926e-06 -2.3347424e-06 -5.1486213e-06 -380.67497 0 1546711 -380.67497 -380.67497 1.7990192e-06 9.958015e-07 2.3273027e-06 2.0739532e-06 -380.67497 0 Loop time of 0.776381 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.674520165 -380.674967016 -380.674967016 Force two-norm initial, final = 0.591247 2.86095e-09 Force max component initial, final = 0.490638 2.03115e-09 Final line search alpha, max atom move = 1 2.03115e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64987 | 0.64987 | 0.64987 | 0.0 | 83.70 Neigh | 0.029239 | 0.029239 | 0.029239 | 0.0 | 3.77 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 3.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.07296 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546711 -380.68424 -380.68424 -142.99208 -558.47037 245.2542 -115.76008 -380.68424 0 1546800 -380.68443 -380.68443 3.5432427 2.7487881 6.1153871 1.7655529 -380.68443 0 1546900 -380.68444 -380.68444 -1.570531 -0.5247255 -2.9800999 -1.2067675 -380.68444 0 1547000 -380.68444 -380.68444 -0.2056385 -0.06233911 -0.23243969 -0.32213671 -380.68444 0 1547100 -380.68444 -380.68444 0.026971532 -0.01236407 0.047833432 0.045445233 -380.68444 0 1547200 -380.68444 -380.68444 0.00023433948 0.0007994471 0.0017158412 -0.0018122699 -380.68444 0 1547300 -380.68444 -380.68444 4.8762375e-06 -4.3148475e-05 -8.4190102e-06 6.6196198e-05 -380.68444 0 1547303 -380.68444 -380.68444 -7.0680413e-07 2.0050216e-06 -3.9871795e-06 -1.3825443e-07 -380.68444 0 Loop time of 0.70317 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.684241055 -380.684435878 -380.684435878 Force two-norm initial, final = 0.542819 8.48703e-09 Force max component initial, final = 0.487536 3.47945e-09 Final line search alpha, max atom move = 1 3.47945e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6007 | 0.6007 | 0.6007 | 0.0 | 85.43 Neigh | 0.014028 | 0.014028 | 0.014028 | 0.0 | 1.99 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 2.97 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.06676 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547303 -380.66976 -380.66976 -18.434946 -426.47347 298.7312 72.437434 -380.66976 0 1547400 -380.66987 -380.66987 -0.09383289 -0.68669451 0.43340432 -0.028208487 -380.66987 0 1547500 -380.66987 -380.66987 -0.4526376 -0.6643643 0.54927523 -1.2428237 -380.66987 0 1547600 -380.66987 -380.66987 -0.78262453 -0.55500251 -0.398765 -1.3941061 -380.66987 0 1547700 -380.66987 -380.66987 -0.19551431 -0.061667573 -0.32517462 -0.19970075 -380.66987 0 1547800 -380.66987 -380.66987 -0.010389531 -0.011946864 -0.0024916358 -0.016730094 -380.66987 0 1547900 -380.66987 -380.66987 -0.012986581 -0.020313371 0.0016648855 -0.020311258 -380.66987 0 1548000 -380.66987 -380.66987 -0.00016306083 -0.00029440566 1.4511222e-05 -0.00020928806 -380.66987 0 1548100 -380.66987 -380.66987 7.5286202e-07 6.4910355e-07 1.1143423e-06 4.9514018e-07 -380.66987 0 1548170 -380.66987 -380.66987 1.4641159e-08 2.6429857e-08 6.2287381e-09 1.1264881e-08 -380.66987 0 Loop time of 1.03065 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.669757691 -380.669873816 -380.669873816 Force two-norm initial, final = 0.459081 2.57818e-11 Force max component initial, final = 0.372268 2.30775e-11 Final line search alpha, max atom move = 1 2.30775e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89311 | 0.89311 | 0.89311 | 0.0 | 86.65 Neigh | 0.0068285 | 0.0068285 | 0.0068285 | 0.0 | 0.66 Comm | 0.030045 | 0.030045 | 0.030045 | 0.0 | 2.92 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.10 Other | | 0.09949 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1548170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548170 -380.70898 -380.70898 -201.67826 -118.90639 -197.97261 -288.15579 -380.70898 0 1548200 -380.70915 -380.70915 11.773616 27.235701 19.880001 -11.794855 -380.70915 0 1548300 -380.70917 -380.70917 0.7434494 2.150589 0.51638447 -0.43662533 -380.70917 0 1548400 -380.70918 -380.70918 0.08774232 0.12689082 0.17248848 -0.036152345 -380.70918 0 1548500 -380.70918 -380.70918 0.031826961 -0.23541501 0.1254927 0.2054032 -380.70918 0 1548600 -380.70918 -380.70918 -0.00019228652 -0.00019983857 -0.00020169776 -0.00017532324 -380.70918 0 1548700 -380.70918 -380.70918 6.0455913e-08 -8.2573643e-08 7.4433101e-07 -4.8038963e-07 -380.70918 0 1548800 -380.70918 -380.70918 4.6573671e-08 3.3149377e-08 4.3839723e-08 6.2731912e-08 -380.70918 0 1548822 -380.70918 -380.70918 -3.2929088e-09 -3.1342144e-09 -4.510949e-09 -2.233563e-09 -380.70918 0 Loop time of 0.808213 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.708982848 -380.709175333 -380.709175333 Force two-norm initial, final = 0.324772 6.91635e-12 Force max component initial, final = 0.251527 3.93721e-12 Final line search alpha, max atom move = 1 3.93721e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67412 | 0.67412 | 0.67412 | 0.0 | 83.41 Neigh | 0.03256 | 0.03256 | 0.03256 | 0.0 | 4.03 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 3.06 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.10 Other | | 0.07585 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1548822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548822 -380.67473 -380.67473 155.7042 -188.4216 408.61356 246.92065 -380.67473 0 1548900 -380.67493 -380.67493 4.7467353 0.069990169 3.4827586 10.687457 -380.67493 0 1549000 -380.67493 -380.67493 -2.1500727 -1.276117 -2.351336 -2.8227651 -380.67493 0 1549100 -380.67494 -380.67494 0.95143117 0.24843572 0.78763311 1.8182247 -380.67494 0 1549200 -380.67494 -380.67494 0.1433546 0.29219754 0.85438095 -0.71651469 -380.67494 0 1549300 -380.67494 -380.67494 0.00086191652 0.0060000727 -0.0029087525 -0.00050557066 -380.67494 0 1549400 -380.67494 -380.67494 0.00022582173 0.00030049704 0.00018849976 0.00018846838 -380.67494 0 1549500 -380.67494 -380.67494 8.4876916e-07 9.6994792e-07 1.2978429e-06 2.7851663e-07 -380.67494 0 1549600 -380.67494 -380.67494 4.1855584e-09 3.1453332e-08 4.5084674e-09 -2.3405124e-08 -380.67494 0 1549700 -380.67494 -380.67494 3.9465556e-10 -3.2667689e-10 -1.8977789e-09 3.4084225e-09 -380.67494 0 1549713 -380.67494 -380.67494 -5.7945256e-09 -4.1271129e-09 -8.3899668e-10 -1.2417467e-08 -380.67494 0 Loop time of 1.08803 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 = -380.674734577 -380.674935362 -380.674935362 Force two-norm initial, final = 0.449219 1.25155e-11 Force max component initial, final = 0.356624 1.08378e-11 Final line search alpha, max atom move = 1 1.08378e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92982 | 0.92982 | 0.92982 | 0.0 | 85.46 Neigh | 0.021004 | 0.021004 | 0.021004 | 0.0 | 1.93 Comm | 0.03185 | 0.03185 | 0.03185 | 0.0 | 2.93 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.10 Other | | 0.1041 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 37 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 : 1549713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549713 -380.62063 -380.62063 286.56037 -3.4571252 439.40346 423.73479 -380.62063 0 1549800 -380.62113 -380.62113 5.2413725 3.1029884 10.416018 2.2051113 -380.62113 0 1549900 -380.62114 -380.62114 -0.29840477 0.31800886 -5.6272002 4.413977 -380.62114 0 1550000 -380.62114 -380.62114 0.13850214 -0.057137107 -0.6293926 1.1020361 -380.62114 0 1550100 -380.62114 -380.62114 0.00037916522 0.00054910984 0.00016135096 0.00042703486 -380.62114 0 1550200 -380.62114 -380.62114 -4.1487727e-07 -5.9355828e-07 -5.765423e-07 -7.4531223e-08 -380.62114 0 1550274 -380.62114 -380.62114 -3.6703636e-09 3.6310313e-09 -3.0248249e-09 -1.1617297e-08 -380.62114 0 Loop time of 0.681728 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.620630325 -380.621139792 -380.621139792 Force two-norm initial, final = 0.537188 1.31822e-11 Force max component initial, final = 0.383536 1.01408e-11 Final line search alpha, max atom move = 1 1.01408e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57558 | 0.57558 | 0.57558 | 0.0 | 84.43 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 3.27 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 2.99 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.06272 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550274 -380.55489 -380.55489 345.32328 30.707135 419.81346 585.44924 -380.55489 0 1550300 -380.5559 -380.5559 7.6405374 -10.473058 29.366619 4.0280515 -380.5559 0 1550400 -380.55601 -380.55601 -1.1942309 6.3139208 10.439541 -20.336155 -380.55601 0 1550500 -380.55601 -380.55601 -1.2397598 -2.9148213 0.90689173 -1.7113499 -380.55601 0 1550600 -380.55601 -380.55601 0.074052805 0.12604103 0.034033984 0.0620834 -380.55601 0 1550700 -380.55601 -380.55601 5.9905144e-05 0.00088205416 -0.00085641138 0.00015407266 -380.55601 0 1550731 -380.55601 -380.55601 -3.1443841e-06 -6.780782e-05 0.00010541262 -4.703795e-05 -380.55601 0 Loop time of 0.569182 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.554893691 -380.55601462 -380.55601462 Force two-norm initial, final = 0.638731 1.87611e-07 Force max component initial, final = 0.511111 9.20375e-08 Final line search alpha, max atom move = 1 9.20375e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46624 | 0.46624 | 0.46624 | 0.0 | 81.91 Neigh | 0.033206 | 0.033206 | 0.033206 | 0.0 | 5.83 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 3.12 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.05137 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550731 -380.48685 -380.48685 263.31532 -169.87599 345.86116 613.96079 -380.48685 0 1550800 -380.48821 -380.48821 -13.756386 -8.9247525 -9.7953894 -22.549018 -380.48821 0 1550900 -380.48823 -380.48823 1.4145034 1.346188 -0.66082391 3.5581461 -380.48823 0 1551000 -380.48823 -380.48823 -0.25445454 0.10435788 2.7723748 -3.6400963 -380.48823 0 1551100 -380.48823 -380.48823 -0.00062010425 0.042279689 -0.24515846 0.20101846 -380.48823 0 1551123 -380.48823 -380.48823 -0.068831032 -0.03419774 -0.081425654 -0.090869702 -380.48823 0 Loop time of 0.518573 on 1 procs for 392 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 = -380.486853183 -380.488226895 -380.488226895 Force two-norm initial, final = 0.643959 0.000153148 Force max component initial, final = 0.536129 7.93435e-05 Final line search alpha, max atom move = 1 7.93435e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41754 | 0.41754 | 0.41754 | 0.0 | 80.52 Neigh | 0.038285 | 0.038285 | 0.038285 | 0.0 | 7.38 Comm | 0.016185 | 0.016185 | 0.016185 | 0.0 | 3.12 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.046 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1551123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551123 -380.42274 -380.42274 113.64804 -426.89581 253.49041 514.34952 -380.42274 0 1551200 -380.42377 -380.42377 6.5872594 13.963197 -0.23431508 6.0328962 -380.42377 0 1551300 -380.42379 -380.42379 -3.0192327 1.2953339 -8.4124061 -1.9406258 -380.42379 0 1551400 -380.42379 -380.42379 -0.55414734 -0.3626193 -2.4219398 1.1221171 -380.42379 0 1551500 -380.42379 -380.42379 -0.18755879 -0.19093257 -0.020482559 -0.35126125 -380.42379 0 1551600 -380.42379 -380.42379 0.00031609353 -0.00029617792 5.8812276e-05 0.0011856462 -380.42379 0 1551700 -380.42379 -380.42379 1.0002171e-05 8.0129752e-05 -3.8459709e-06 -4.6277269e-05 -380.42379 0 1551800 -380.42379 -380.42379 -5.7232665e-08 -6.5337583e-08 -7.9524304e-08 -2.6836106e-08 -380.42379 0 1551900 -380.42379 -380.42379 3.3492418e-08 4.4239266e-08 3.1211052e-08 2.5026934e-08 -380.42379 0 1551913 -380.42379 -380.42379 -2.7531845e-09 -1.7708361e-09 -4.7504863e-09 -1.7382311e-09 -380.42379 0 Loop time of 0.941142 on 1 procs for 790 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 = -380.422742767 -380.42378784 -380.42378784 Force two-norm initial, final = 0.631907 6.75625e-12 Force max component initial, final = 0.449231 4.14894e-12 Final line search alpha, max atom move = 1 4.14894e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78662 | 0.78662 | 0.78662 | 0.0 | 83.58 Neigh | 0.039869 | 0.039869 | 0.039869 | 0.0 | 4.24 Comm | 0.028041 | 0.028041 | 0.028041 | 0.0 | 2.98 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.08555 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1551913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551913 -380.36867 -380.36867 30.087892 -465.67831 167.53754 388.40444 -380.36867 0 1552000 -380.36929 -380.36929 -7.1018558 -7.8916821 -12.950578 -0.46330686 -380.36929 0 1552100 -380.36929 -380.36929 0.26439763 0.75426401 1.2214964 -1.1825676 -380.36929 0 1552200 -380.36929 -380.36929 -0.021330142 -0.014196413 -0.015372032 -0.03442198 -380.36929 0 1552300 -380.36929 -380.36929 0.0015819467 0.0016044503 0.0016716078 0.0014697821 -380.36929 0 1552400 -380.36929 -380.36929 -1.5332148e-06 -1.7452574e-06 -1.7589241e-06 -1.095463e-06 -380.36929 0 1552500 -380.36929 -380.36929 -4.1392455e-10 9.3537117e-10 -2.1402518e-09 -3.6893052e-11 -380.36929 0 1552520 -380.36929 -380.36929 -1.7281027e-08 -6.8859553e-09 -1.1933661e-08 -3.3023467e-08 -380.36929 0 Loop time of 0.76794 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.368670294 -380.36929129 -380.36929129 Force two-norm initial, final = 0.553942 3.14517e-11 Force max component initial, final = 0.406761 2.88399e-11 Final line search alpha, max atom move = 1 2.88399e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64428 | 0.64428 | 0.64428 | 0.0 | 83.90 Neigh | 0.028898 | 0.028898 | 0.028898 | 0.0 | 3.76 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 2.98 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.07101 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 51 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 : 1552520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552520 -380.333 -380.333 7.6611861 -303.53846 82.806922 243.7151 -380.333 0 1552600 -380.33324 -380.33324 -13.182705 -7.8406141 -29.130281 -2.5772202 -380.33324 0 1552700 -380.33324 -380.33324 4.1703365 0.58527747 5.6722871 6.2534448 -380.33324 0 1552800 -380.33324 -380.33324 -1.675856 -0.6282175 -2.5236381 -1.8757125 -380.33324 0 1552900 -380.33325 -380.33325 0.098340184 -0.4336593 0.0020005207 0.72667933 -380.33325 0 1553000 -380.33325 -380.33325 -0.23342019 -0.23205513 -0.2819221 -0.18628335 -380.33325 0 1553100 -380.33325 -380.33325 0.01857219 0.1130295 0.068774145 -0.12608708 -380.33325 0 1553200 -380.33325 -380.33325 -0.0012267369 -0.073673233 -0.0044518532 0.074444875 -380.33325 0 1553294 -380.33325 -380.33325 0.0012579527 0.00095331854 0.0015870978 0.0012334417 -380.33325 0 Loop time of 0.946374 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.333002689 -380.333245266 -380.333245266 Force two-norm initial, final = 0.35007 1.9783e-06 Force max component initial, final = 0.265147 1.38632e-06 Final line search alpha, max atom move = 1 1.38632e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81715 | 0.81715 | 0.81715 | 0.0 | 86.35 Neigh | 0.010834 | 0.010834 | 0.010834 | 0.0 | 1.14 Comm | 0.027319 | 0.027319 | 0.027319 | 0.0 | 2.89 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.10 Other | | 0.0899 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553294 -380.32178 -380.32178 -13.739493 -81.843302 -10.676572 51.301395 -380.32178 0 1553300 -380.3218 -380.3218 -9.4240964 -27.845259 25.379104 -25.806134 -380.3218 0 1553400 -380.32181 -380.32181 -2.0675302 -3.3209181 0.47556772 -3.3572403 -380.32181 0 1553500 -380.32181 -380.32181 -1.442216 -4.4157431 -0.29358189 0.38267702 -380.32181 0 1553600 -380.32181 -380.32181 -0.50747239 -0.6587054 0.78393337 -1.6476451 -380.32181 0 1553700 -380.32181 -380.32181 0.16492358 0.92524416 -0.50274146 0.072268031 -380.32181 0 1553800 -380.32181 -380.32181 0.1242353 0.14282921 0.1187885 0.11108818 -380.32181 0 1553900 -380.32181 -380.32181 0.09364979 0.073017296 0.11713057 0.090801504 -380.32181 0 1554000 -380.32181 -380.32181 0.030346012 0.030458968 0.029039314 0.031539754 -380.32181 0 1554100 -380.32181 -380.32181 -5.3231193e-05 -0.00015484171 -3.5006343e-05 3.0154478e-05 -380.32181 0 1554200 -380.32181 -380.32181 5.037685e-07 1.2475226e-06 1.3821651e-06 -1.1183822e-06 -380.32181 0 1554300 -380.32181 -380.32181 1.8220582e-09 -6.7556843e-09 -2.4315411e-09 1.46534e-08 -380.32181 0 1554319 -380.32181 -380.32181 -1.2582209e-09 -7.8329879e-09 -3.173798e-09 7.2321232e-09 -380.32181 0 Loop time of 1.23449 on 1 procs for 1025 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.321779439 -380.321813759 -380.321813759 Force two-norm initial, final = 0.0861546 1.08824e-11 Force max component initial, final = 0.0714935 6.84271e-12 Final line search alpha, max atom move = 1 6.84271e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0719 | 1.0719 | 1.0719 | 0.0 | 86.83 Neigh | 0.0077994 | 0.0077994 | 0.0077994 | 0.0 | 0.63 Comm | 0.035329 | 0.035329 | 0.035329 | 0.0 | 2.86 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.10 Other | | 0.118 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1554319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554319 -380.33603 -380.33603 -47.587939 138.55366 -108.50997 -172.80751 -380.33603 0 1554400 -380.3362 -380.3362 0.21538563 -0.1666296 -1.6477669 2.4605534 -380.3362 0 1554500 -380.3362 -380.3362 -0.13160861 1.2762623 -1.6665594 -0.0045287347 -380.3362 0 1554600 -380.3362 -380.3362 -0.030414945 -0.25997068 0.19548787 -0.026762022 -380.3362 0 1554700 -380.3362 -380.3362 -0.18198261 -0.24230547 -0.10521053 -0.19843182 -380.3362 0 1554800 -380.3362 -380.3362 -0.0017907675 -0.0011240336 -0.0025186463 -0.0017296226 -380.3362 0 1554900 -380.3362 -380.3362 -4.171405e-07 1.4178644e-06 -1.0879195e-05 8.2099091e-06 -380.3362 0 1555000 -380.3362 -380.3362 -1.4672065e-09 -1.0841037e-07 2.9146055e-07 -1.8745179e-07 -380.3362 0 1555100 -380.3362 -380.3362 1.836334e-09 -9.6233054e-09 -1.0323122e-08 2.5455429e-08 -380.3362 0 1555200 -380.3362 -380.3362 -8.4274421e-10 -1.4404742e-09 1.8847866e-10 -1.2762371e-09 -380.3362 0 1555209 -380.3362 -380.3362 -7.5301298e-09 -1.0579599e-08 -2.9314798e-09 -9.0793106e-09 -380.3362 0 Loop time of 1.06601 on 1 procs for 890 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.33602894 -380.336199503 -380.336199503 Force two-norm initial, final = 0.218967 1.24859e-11 Force max component initial, final = 0.150953 9.24037e-12 Final line search alpha, max atom move = 1 9.24037e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92032 | 0.92032 | 0.92032 | 0.0 | 86.33 Neigh | 0.013095 | 0.013095 | 0.013095 | 0.0 | 1.23 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 2.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.10 Other | | 0.1005 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555209 -380.37206 -380.37206 -94.037686 306.33391 -203.42504 -385.02192 -380.37206 0 1555300 -380.37267 -380.37267 2.7699438 -7.9431185 20.326916 -4.0739663 -380.37267 0 1555400 -380.37267 -380.37267 -2.5601372 -0.35614171 -2.7386735 -4.5855965 -380.37267 0 1555500 -380.37268 -380.37268 0.71715742 0.9149562 1.9460564 -0.70954034 -380.37268 0 1555600 -380.37268 -380.37268 -0.066689127 -0.031004778 -0.10701446 -0.062048139 -380.37268 0 1555700 -380.37268 -380.37268 -0.0041770009 -0.0063116668 -0.0041095475 -0.0021097884 -380.37268 0 1555800 -380.37268 -380.37268 -2.4509745e-05 -1.0771242e-05 5.4444307e-06 -6.8202425e-05 -380.37268 0 1555900 -380.37268 -380.37268 -1.1261354e-06 -1.7147264e-06 -6.7982254e-07 -9.8385743e-07 -380.37268 0 1556000 -380.37268 -380.37268 -4.6267805e-08 -9.9885531e-08 1.0157581e-07 -1.404937e-07 -380.37268 0 1556054 -380.37268 -380.37268 -1.9343427e-09 -1.6029223e-09 -1.2369701e-09 -2.9631358e-09 -380.37268 0 Loop time of 1.0463 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372062234 -380.372675548 -380.372675548 Force two-norm initial, final = 0.47071 4.35524e-12 Force max component initial, final = 0.336314 2.58858e-12 Final line search alpha, max atom move = 1 2.58858e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88218 | 0.88218 | 0.88218 | 0.0 | 84.31 Neigh | 0.03623 | 0.03623 | 0.03623 | 0.0 | 3.46 Comm | 0.031009 | 0.031009 | 0.031009 | 0.0 | 2.96 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.09 Other | | 0.09571 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556054 -380.4238 -380.4238 -191.65022 292.74263 -300.23587 -567.45741 -380.4238 0 1556100 -380.42492 -380.42492 50.620065 21.153085 141.01854 -10.311426 -380.42492 0 1556200 -380.425 -380.425 1.2147342 -1.4618353 2.1312501 2.9747879 -380.425 0 1556300 -380.425 -380.425 0.044923915 -0.023453726 0.028913984 0.12931149 -380.425 0 1556400 -380.425 -380.425 -0.020622203 0.010031056 -0.018044476 -0.053853189 -380.425 0 1556500 -380.425 -380.425 1.25387e-05 5.8360974e-05 -3.605582e-05 1.5310945e-05 -380.425 0 1556600 -380.425 -380.425 -9.7463168e-10 -2.2479579e-09 -2.0120662e-09 1.3361291e-09 -380.425 0 1556655 -380.425 -380.425 2.0172478e-08 2.1441678e-08 2.3930008e-08 1.5145748e-08 -380.425 0 Loop time of 0.742155 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423798436 -380.425001995 -380.425001995 Force two-norm initial, final = 0.625153 3.13717e-11 Force max component initial, final = 0.495624 2.08997e-11 Final line search alpha, max atom move = 1 2.08997e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62003 | 0.62003 | 0.62003 | 0.0 | 83.54 Neigh | 0.030988 | 0.030988 | 0.030988 | 0.0 | 4.18 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 3.03 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06779 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1556655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556655 -380.48596 -380.48596 -326.0923 105.70708 -400.04406 -683.9399 -380.48596 0 1556700 -380.48746 -380.48746 32.646912 44.448715 5.1603957 48.331625 -380.48746 0 1556800 -380.48755 -380.48755 0.85839214 0.76813274 0.95360047 0.85344321 -380.48755 0 1556900 -380.48755 -380.48755 -0.18594175 -0.90437825 0.060436766 0.28611625 -380.48755 0 1557000 -380.48755 -380.48755 -0.012844553 -0.00697349 0.0050763587 -0.036636527 -380.48755 0 1557100 -380.48755 -380.48755 0.00066732261 0.00040617656 0.00099314513 0.00060264614 -380.48755 0 1557200 -380.48755 -380.48755 -5.1262419e-05 -5.8012057e-05 -6.5391468e-05 -3.0383731e-05 -380.48755 0 1557300 -380.48755 -380.48755 -1.2741939e-07 -2.4582754e-06 9.3714708e-07 1.1388702e-06 -380.48755 0 1557400 -380.48755 -380.48755 3.0086254e-09 7.2378482e-09 8.373866e-09 -6.585838e-09 -380.48755 0 1557447 -380.48755 -380.48755 2.8568579e-08 1.3983584e-08 3.6817263e-08 3.4904889e-08 -380.48755 0 Loop time of 0.973406 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485959975 -380.487552218 -380.487552218 Force two-norm initial, final = 0.709575 4.70275e-11 Force max component initial, final = 0.597266 3.21476e-11 Final line search alpha, max atom move = 1 3.21476e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81465 | 0.81465 | 0.81465 | 0.0 | 83.69 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 4.16 Comm | 0.029008 | 0.029008 | 0.029008 | 0.0 | 2.98 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.08819 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557447 -380.55147 -380.55147 -369.14101 2.7692488 -480.47172 -629.72055 -380.55147 0 1557500 -380.5526 -380.5526 19.565254 -25.195086 12.623915 71.266934 -380.5526 0 1557600 -380.55266 -380.55266 0.94669907 2.5003787 0.46404704 -0.12432853 -380.55266 0 1557700 -380.55266 -380.55266 -0.60653114 0.54601384 -0.73920462 -1.6264026 -380.55266 0 1557800 -380.55266 -380.55266 0.71577204 -3.1402714 3.2011154 2.086472 -380.55266 0 1557900 -380.55266 -380.55266 3.962677e-05 0.0010769519 -0.0012856236 0.000327552 -380.55266 0 1558000 -380.55266 -380.55266 -1.8697337e-08 2.0603756e-07 -1.8368695e-07 -7.8442628e-08 -380.55266 0 1558100 -380.55266 -380.55266 1.3271651e-09 1.3190127e-09 6.4387343e-09 -3.7762517e-09 -380.55266 0 1558133 -380.55266 -380.55266 1.2714614e-09 6.1615681e-10 5.0750948e-09 -1.8768674e-09 -380.55266 0 Loop time of 0.859031 on 1 procs for 686 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 = -380.551469728 -380.552656772 -380.552656772 Force two-norm initial, final = 0.700746 7.83377e-12 Force max component initial, final = 0.549787 4.43058e-12 Final line search alpha, max atom move = 1 4.43058e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6941 | 0.6941 | 0.6941 | 0.0 | 80.80 Neigh | 0.06237 | 0.06237 | 0.06237 | 0.0 | 7.26 Comm | 0.026891 | 0.026891 | 0.026891 | 0.0 | 3.13 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.10 Other | | 0.07465 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558133 -380.60796 -380.60796 -265.79522 127.65433 -505.5753 -419.46468 -380.60796 0 1558200 -380.60842 -380.60842 1.2556772 -20.457389 -1.0743031 25.298724 -380.60842 0 1558300 -380.60844 -380.60844 2.5809273 11.540911 5.0133343 -8.811463 -380.60844 0 1558400 -380.60844 -380.60844 0.7507259 0.85403027 0.87283267 0.52531477 -380.60844 0 1558500 -380.60844 -380.60844 -0.00044604255 0.015477482 0.018385629 -0.035201239 -380.60844 0 1558600 -380.60844 -380.60844 -0.020227724 -0.011012346 -0.0075210969 -0.042149729 -380.60844 0 1558700 -380.60844 -380.60844 -4.1000369e-05 -0.00022424575 5.9178347e-05 4.2066299e-05 -380.60844 0 1558800 -380.60844 -380.60844 -0.00050305125 -0.00044310075 -0.00061728049 -0.00044877251 -380.60844 0 1558900 -380.60844 -380.60844 8.8186118e-08 7.3090988e-08 1.019685e-07 8.9498871e-08 -380.60844 0 1559000 -380.60844 -380.60844 4.9263281e-09 3.2478536e-08 7.3802205e-09 -2.5079772e-08 -380.60844 0 1559100 -380.60844 -380.60844 -1.7953648e-09 -1.6708534e-09 -1.3459639e-09 -2.369277e-09 -380.60844 0 1559156 -380.60844 -380.60844 -1.0112142e-09 3.6346696e-09 2.2191171e-09 -8.8874294e-09 -380.60844 0 Loop time of 1.31808 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.607956667 -380.608443718 -380.608443718 Force two-norm initial, final = 0.587882 8.79957e-12 Force max component initial, final = 0.441292 7.75706e-12 Final line search alpha, max atom move = 1 7.75706e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 81.27 Neigh | 0.088911 | 0.088911 | 0.088911 | 0.0 | 6.75 Comm | 0.040565 | 0.040565 | 0.040565 | 0.0 | 3.08 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.09 Other | | 0.116 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559156 -380.64372 -380.64372 -112.90325 344.64696 -479.00487 -204.35184 -380.64372 0 1559200 -380.64392 -380.64392 -15.898216 -16.064179 -4.8045373 -26.825932 -380.64392 0 1559300 -380.64394 -380.64394 -0.3352966 6.3454466 -2.9070626 -4.4442738 -380.64394 0 1559400 -380.64394 -380.64394 0.96867232 0.72840872 1.139805 1.0378032 -380.64394 0 1559500 -380.64394 -380.64394 1.1156052 1.4758874 0.77103128 1.0998968 -380.64394 0 1559600 -380.64394 -380.64394 0.060909258 0.022132036 0.022262972 0.13833277 -380.64394 0 1559700 -380.64394 -380.64394 -0.00022365377 -0.0010660863 -0.00013694166 0.00053206665 -380.64394 0 1559800 -380.64394 -380.64394 -9.1301812e-05 -7.0031447e-05 -5.9753367e-05 -0.00014412062 -380.64394 0 1559900 -380.64394 -380.64394 9.3969742e-09 -3.8449887e-07 -1.9108369e-07 6.0377348e-07 -380.64394 0 1559904 -380.64394 -380.64394 -1.8685772e-08 -6.623092e-08 4.9146508e-08 -3.8972904e-08 -380.64394 0 Loop time of 0.94223 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.643724725 -380.643936375 -380.643936375 Force two-norm initial, final = 0.545745 7.43806e-10 Force max component initial, final = 0.41803 1.7487e-10 Final line search alpha, max atom move = 1 1.7487e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79613 | 0.79613 | 0.79613 | 0.0 | 84.49 Neigh | 0.031073 | 0.031073 | 0.031073 | 0.0 | 3.30 Comm | 0.027709 | 0.027709 | 0.027709 | 0.0 | 2.94 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.08629 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559904 -380.65311 -380.65311 40.726487 543.78601 -422.59963 0.99307607 -380.65311 0 1560000 -380.65329 -380.65329 -4.4954625 -3.8850169 -3.5247859 -6.0765846 -380.65329 0 1560100 -380.65329 -380.65329 0.41752089 0.14665005 0.010112253 1.0958004 -380.65329 0 1560200 -380.65329 -380.65329 1.2550922 1.1844028 1.028924 1.5519499 -380.65329 0 1560300 -380.65329 -380.65329 -0.39849263 -0.15610714 0.062102241 -1.101473 -380.65329 0 1560400 -380.65329 -380.65329 -0.010991882 -0.0042354399 -0.012960697 -0.01577951 -380.65329 0 1560500 -380.65329 -380.65329 -5.5506297e-05 9.8630517e-05 -0.00021895684 -4.6192561e-05 -380.65329 0 1560600 -380.65329 -380.65329 -6.2371576e-05 -0.00016223617 -0.00021710917 0.00019223061 -380.65329 0 1560700 -380.65329 -380.65329 2.083801e-09 4.9158381e-10 1.064333e-08 -4.8835106e-09 -380.65329 0 1560800 -380.65329 -380.65329 2.0608337e-09 4.5627577e-09 1.5605292e-09 5.9214076e-11 -380.65329 0 1560821 -380.65329 -380.65329 9.9561251e-10 -1.4461204e-09 1.9724884e-09 2.4604696e-09 -380.65329 0 Loop time of 1.08766 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.653106566 -380.653288149 -380.653288149 Force two-norm initial, final = 0.601128 3.37001e-12 Force max component initial, final = 0.474532 2.14721e-12 Final line search alpha, max atom move = 1 2.14721e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94203 | 0.94203 | 0.94203 | 0.0 | 86.61 Neigh | 0.012531 | 0.012531 | 0.012531 | 0.0 | 1.15 Comm | 0.030917 | 0.030917 | 0.030917 | 0.0 | 2.84 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.10 Other | | 0.1009 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1560821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560821 -380.63436 -380.63436 171.05719 662.91862 -351.92918 202.18212 -380.63436 0 1560900 -380.63463 -380.63463 -6.8538625 -7.161763 -6.5767779 -6.8230464 -380.63463 0 1561000 -380.63464 -380.63464 -4.6254456 -4.0337318 -5.2951365 -4.5474686 -380.63464 0 1561100 -380.63465 -380.63465 -3.4956915 -4.0178005 -2.7824127 -3.6868614 -380.63465 0 1561200 -380.63465 -380.63465 1.586257 1.3560963 0.34888253 3.053792 -380.63465 0 1561300 -380.63465 -380.63465 0.077575067 -0.13102203 0.40757642 -0.043829183 -380.63465 0 1561400 -380.63465 -380.63465 -0.048682171 -0.22749657 0.035633862 0.045816192 -380.63465 0 1561500 -380.63465 -380.63465 0.010624366 0.012815801 0.0038660586 0.015191239 -380.63465 0 1561600 -380.63465 -380.63465 -1.4419652e-05 -2.9138458e-05 -1.2421307e-05 -1.69919e-06 -380.63465 0 1561684 -380.63465 -380.63465 -1.9795072e-08 -1.8733764e-08 -2.3911885e-08 -1.6739567e-08 -380.63465 0 Loop time of 1.05933 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634357055 -380.634649545 -380.634649545 Force two-norm initial, final = 0.679114 3.72119e-11 Force max component initial, final = 0.578508 2.0877e-11 Final line search alpha, max atom move = 1 2.0877e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91317 | 0.91317 | 0.91317 | 0.0 | 86.20 Neigh | 0.01584 | 0.01584 | 0.01584 | 0.0 | 1.50 Comm | 0.03031 | 0.03031 | 0.03031 | 0.0 | 2.86 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.10 Other | | 0.09876 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561684 -380.58768 -380.58768 246.7364 649.14171 -285.66744 376.73492 -380.58768 0 1561700 -380.58814 -380.58814 -48.399696 -48.821718 -80.699656 -15.677713 -380.58814 0 1561800 -380.58821 -380.58821 -4.4018731 -7.3115875 -13.893053 7.9990216 -380.58821 0 1561900 -380.58821 -380.58821 0.083978397 0.21021155 0.16424513 -0.12252149 -380.58821 0 1562000 -380.58821 -380.58821 -0.0080655468 -0.016198305 -0.036741667 0.028743332 -380.58821 0 1562100 -380.58821 -380.58821 -0.00075142399 -0.00052173205 -0.00087641908 -0.00085612084 -380.58821 0 1562200 -380.58821 -380.58821 -1.1866745e-09 -2.4074816e-08 -3.2238494e-08 5.2753286e-08 -380.58821 0 1562300 -380.58821 -380.58821 -9.3948163e-10 -1.5307024e-09 -5.6632778e-10 -7.2141476e-10 -380.58821 0 1562325 -380.58821 -380.58821 2.9761128e-09 5.3289148e-09 4.8374019e-09 -1.2379782e-09 -380.58821 0 Loop time of 0.80041 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.58768261 -380.588210359 -380.588210359 Force two-norm initial, final = 0.703385 6.61808e-12 Force max component initial, final = 0.56655 4.64993e-12 Final line search alpha, max atom move = 1 4.64993e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67796 | 0.67796 | 0.67796 | 0.0 | 84.70 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 3.08 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.93 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.07335 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 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 : 1562325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562325 -380.5142 -380.5142 249.62763 495.21851 -247.7341 501.39847 -380.5142 0 1562400 -380.515 -380.515 -13.828602 -9.0712975 -20.598105 -11.816403 -380.515 0 1562500 -380.51503 -380.51503 0.81844264 0.083676412 1.388865 0.98278654 -380.51503 0 1562600 -380.51503 -380.51503 -2.8575134 -1.6536787 -5.8334154 -1.0854461 -380.51503 0 1562700 -380.51503 -380.51503 -0.51796841 -0.8599878 0.75151903 -1.4454365 -380.51503 0 1562800 -380.51503 -380.51503 -0.028832756 -0.0048763165 -0.025500477 -0.056121474 -380.51503 0 1562900 -380.51503 -380.51503 -0.00058584648 -0.0010664355 0.0010015778 -0.0016926818 -380.51503 0 1563000 -380.51503 -380.51503 -1.1910012e-05 9.9387065e-05 1.7767196e-05 -0.0001528843 -380.51503 0 1563078 -380.51503 -380.51503 -4.6486695e-06 -5.3809818e-06 -4.9804319e-06 -3.5845946e-06 -380.51503 0 Loop time of 0.949895 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.514195864 -380.515026137 -380.515026137 Force two-norm initial, final = 0.657332 7.78922e-09 Force max component initial, final = 0.437678 4.69678e-09 Final line search alpha, max atom move = 1 4.69678e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79272 | 0.79272 | 0.79272 | 0.0 | 83.45 Neigh | 0.042665 | 0.042665 | 0.042665 | 0.0 | 4.49 Comm | 0.028134 | 0.028134 | 0.028134 | 0.0 | 2.96 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.08529 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 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 : 1563078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563078 -380.41508 -380.41508 186.06625 241.52196 -245.42013 562.09691 -380.41508 0 1563100 -380.41604 -380.41604 3.9310002 -12.23594 4.6117991 19.417141 -380.41604 0 1563200 -380.41614 -380.41614 -2.1576772 0.33320104 -11.225279 4.4190458 -380.41614 0 1563300 -380.41614 -380.41614 -0.54822035 0.59905508 -1.2512791 -0.99243703 -380.41614 0 1563400 -380.41614 -380.41614 0.065864838 0.070546009 0.078753503 0.048295004 -380.41614 0 1563452 -380.41614 -380.41614 -0.0027395883 -0.059977746 0.014853631 0.03690535 -380.41614 0 Loop time of 0.469064 on 1 procs for 374 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 = -380.415080284 -380.416142102 -380.416142102 Force two-norm initial, final = 0.583788 6.30126e-05 Force max component initial, final = 0.490753 5.23677e-05 Final line search alpha, max atom move = 1 5.23677e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38096 | 0.38096 | 0.38096 | 0.0 | 81.22 Neigh | 0.032597 | 0.032597 | 0.032597 | 0.0 | 6.95 Comm | 0.014402 | 0.014402 | 0.014402 | 0.0 | 3.07 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.0406 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1563452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563452 -380.29249 -380.29249 125.87863 -2.8447279 -218.25351 598.73413 -380.29249 0 1563500 -380.29371 -380.29371 -13.923354 0.089939875 -2.3824044 -39.477598 -380.29371 0 1563600 -380.29386 -380.29386 0.45286872 0.50677952 -0.75164186 1.6034685 -380.29386 0 1563700 -380.29386 -380.29386 0.37812403 0.72443712 0.56110737 -0.15117239 -380.29386 0 1563800 -380.29386 -380.29386 -0.019579974 0.082339735 0.037789395 -0.17886905 -380.29386 0 1563900 -380.29386 -380.29386 0.082968874 0.087879455 0.076020398 0.08500677 -380.29386 0 1564000 -380.29386 -380.29386 -0.0022914182 0.0048609775 -0.006663098 -0.005072134 -380.29386 0 1564100 -380.29386 -380.29386 -6.5102539e-05 -0.0003674804 9.445578e-05 7.7717003e-05 -380.29386 0 1564200 -380.29386 -380.29386 -0.00015844767 -0.00015568358 -0.00016122513 -0.00015843431 -380.29386 0 1564300 -380.29386 -380.29386 -7.5406861e-09 -2.8338538e-08 1.100595e-08 -5.2894702e-09 -380.29386 0 1564334 -380.29386 -380.29386 4.382931e-09 1.0706214e-08 8.8989039e-09 -6.4563253e-09 -380.29386 0 Loop time of 1.10802 on 1 procs for 882 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 = -380.292493106 -380.293858839 -380.293858839 Force two-norm initial, final = 0.568138 1.36688e-11 Force max component initial, final = 0.522819 9.35044e-12 Final line search alpha, max atom move = 1 9.35044e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93687 | 0.93687 | 0.93687 | 0.0 | 84.55 Neigh | 0.035905 | 0.035905 | 0.035905 | 0.0 | 3.24 Comm | 0.032536 | 0.032536 | 0.032536 | 0.0 | 2.94 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.09 Other | | 0.1014 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564334 -380.15113 -380.15113 76.781079 -212.15997 -184.33067 626.83387 -380.15113 0 1564400 -380.153 -380.153 -6.4263358 -17.886906 25.602445 -26.994546 -380.153 0 1564500 -380.15303 -380.15303 13.20434 11.163384 14.479011 13.970623 -380.15303 0 1564600 -380.15303 -380.15303 5.0357161 5.1319195 5.3835906 4.5916383 -380.15303 0 1564700 -380.15303 -380.15303 -2.2905475 -1.3829801 -3.0195724 -2.46909 -380.15303 0 1564800 -380.15304 -380.15304 -0.014953233 -0.053453028 0.0059514776 0.0026418515 -380.15304 0 1564900 -380.15304 -380.15304 -4.8710842e-05 -7.441728e-05 -3.9203723e-05 -3.2511524e-05 -380.15304 0 1565000 -380.15304 -380.15304 -1.0315152e-05 -4.2799787e-06 -2.5156906e-05 -1.5085725e-06 -380.15304 0 1565093 -380.15304 -380.15304 4.481188e-07 3.6911392e-07 4.3681544e-07 5.3842703e-07 -380.15304 0 Loop time of 0.995689 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.151129809 -380.153035023 -380.153035023 Force two-norm initial, final = 0.615571 6.91196e-10 Force max component initial, final = 0.547425 4.70097e-10 Final line search alpha, max atom move = 1 4.70097e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80908 | 0.80908 | 0.80908 | 0.0 | 81.26 Neigh | 0.067863 | 0.067863 | 0.067863 | 0.0 | 6.82 Comm | 0.030585 | 0.030585 | 0.030585 | 0.0 | 3.07 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.09 Other | | 0.08708 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565093 -379.99703 -379.99703 20.712328 -398.53023 -178.57921 639.24642 -379.99703 0 1565100 -379.99879 -379.99879 -56.52106 -43.951683 -60.01072 -65.600776 -379.99879 0 1565200 -379.99968 -379.99968 -32.9719 -40.938485 -18.495041 -39.482173 -379.99968 0 1565300 -379.99968 -379.99968 -0.090609846 -0.5863275 0.50851382 -0.19401585 -379.99968 0 1565400 -379.99968 -379.99968 0.091003087 -0.22056837 0.45444803 0.039129601 -379.99968 0 1565500 -379.99968 -379.99968 0.066808792 0.060782647 0.08008001 0.05956372 -379.99968 0 1565600 -379.99968 -379.99968 -0.00055717699 -0.0030161726 0.0003427384 0.0010019033 -379.99968 0 1565700 -379.99968 -379.99968 -1.1018204e-05 9.2450885e-05 0.00019336168 -0.00031886718 -379.99968 0 1565800 -379.99968 -379.99968 8.6490317e-09 3.3053774e-07 -2.4114402e-07 -6.3446621e-08 -379.99968 0 1565900 -379.99968 -379.99968 1.5209978e-09 1.3824778e-09 2.7461453e-09 4.3437037e-10 -379.99968 0 1565938 -379.99968 -379.99968 7.0943731e-10 9.6620814e-09 -3.0318497e-09 -4.5019197e-09 -379.99968 0 Loop time of 1.06209 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.997026161 -379.999681493 -379.999681493 Force two-norm initial, final = 0.695651 1.01206e-11 Force max component initial, final = 0.558332 8.44275e-12 Final line search alpha, max atom move = 1 8.44275e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89257 | 0.89257 | 0.89257 | 0.0 | 84.04 Neigh | 0.040353 | 0.040353 | 0.040353 | 0.0 | 3.80 Comm | 0.031479 | 0.031479 | 0.031479 | 0.0 | 2.96 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.09 Other | | 0.09649 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1565938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565938 -379.8373 -379.8373 12.421538 -450.02826 -146.97568 634.26856 -379.8373 0 1566000 -379.84056 -379.84056 -6.8857184 16.214206 -43.524793 6.6534313 -379.84056 0 1566100 -379.84069 -379.84069 -0.71984109 -1.2193283 -1.3075849 0.36739 -379.84069 0 1566200 -379.84069 -379.84069 1.2118049 1.065599 1.9851465 0.58466924 -379.84069 0 1566300 -379.84069 -379.84069 0.030042181 0.15448924 0.014945851 -0.079308554 -379.84069 0 1566400 -379.84069 -379.84069 0.00060303278 0.0014824226 -0.00055401246 0.00088068818 -379.84069 0 1566500 -379.84069 -379.84069 1.0085108e-06 6.755394e-06 9.6097626e-07 -4.6908379e-06 -379.84069 0 1566563 -379.84069 -379.84069 -2.0516725e-08 -2.0008386e-08 -1.9260924e-08 -2.2280866e-08 -379.84069 0 Loop time of 0.792502 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 = -379.837304399 -379.840688627 -379.840688627 Force two-norm initial, final = 0.71561 3.55874e-11 Force max component initial, final = 0.554052 1.94574e-11 Final line search alpha, max atom move = 1 1.94574e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65916 | 0.65916 | 0.65916 | 0.0 | 83.17 Neigh | 0.036973 | 0.036973 | 0.036973 | 0.0 | 4.67 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.98 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.09 Other | | 0.07184 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1566563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566563 -379.6805 -379.6805 53.561257 -377.37433 -84.180092 622.2382 -379.6805 0 1566600 -379.68419 -379.68419 -88.063486 -143.85871 -126.43166 6.0999112 -379.68419 0 1566700 -379.68443 -379.68443 -0.93621574 3.9140085 0.26491245 -6.9875681 -379.68443 0 1566800 -379.68444 -379.68444 -3.718388 -4.1417425 -0.93554268 -6.0778788 -379.68444 0 1566900 -379.68444 -379.68444 -2.1373781 -3.1783089 -3.1740543 -0.059771217 -379.68444 0 1567000 -379.68444 -379.68444 0.05508463 0.031209648 0.1526491 -0.018604857 -379.68444 0 1567100 -379.68444 -379.68444 0.019187402 0.032489601 0.031723234 -0.0066506276 -379.68444 0 1567200 -379.68444 -379.68444 0.00063016746 0.0015540986 0.00051292776 -0.00017652394 -379.68444 0 1567300 -379.68444 -379.68444 -1.643039e-05 -0.00015141941 0.00011353787 -1.1409629e-05 -379.68444 0 1567356 -379.68444 -379.68444 2.0668525e-08 9.927737e-08 -2.5081438e-08 -1.2190357e-08 -379.68444 0 Loop time of 1.04065 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.680498151 -379.684440376 -379.684440376 Force two-norm initial, final = 0.669743 1.90493e-10 Force max component initial, final = 0.543635 8.67846e-11 Final line search alpha, max atom move = 1 8.67846e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8472 | 0.8472 | 0.8472 | 0.0 | 81.41 Neigh | 0.067984 | 0.067984 | 0.067984 | 0.0 | 6.53 Comm | 0.031837 | 0.031837 | 0.031837 | 0.0 | 3.06 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.09 Other | | 0.09252 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1567356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567356 -379.53535 -379.53535 109.36259 -264.16353 -22.86739 615.11869 -379.53535 0 1567400 -379.53933 -379.53933 -4.5864506 11.610665 -16.721572 -8.6484451 -379.53933 0 1567500 -379.53958 -379.53958 -10.394083 -19.633034 -10.21774 -1.3314766 -379.53958 0 1567600 -379.53961 -379.53961 -0.081319703 -4.6501578 2.6322443 1.7739544 -379.53961 0 1567700 -379.53961 -379.53961 0.032031348 -1.0005295 2.5841099 -1.4874863 -379.53961 0 1567800 -379.53961 -379.53961 0.3004905 0.33431755 -0.48597203 1.053126 -379.53961 0 1567900 -379.53961 -379.53961 0.12584136 -0.040083159 -0.034157599 0.45176483 -379.53961 0 1568000 -379.53961 -379.53961 0.039469766 0.043789059 -0.092867865 0.1674881 -379.53961 0 1568100 -379.53961 -379.53961 -0.013593416 -0.010443117 -0.013702204 -0.016634928 -379.53961 0 1568200 -379.53961 -379.53961 -0.00067762426 -0.00073346409 -0.00063191847 -0.00066749023 -379.53961 0 1568300 -379.53961 -379.53961 -8.4262418e-08 -5.0063745e-07 -1.4157208e-07 3.8942227e-07 -379.53961 0 1568389 -379.53961 -379.53961 -1.3279183e-09 -3.5921228e-09 -1.3924486e-09 1.0008166e-09 -379.53961 0 Loop time of 1.36618 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535352507 -379.539608483 -379.539608483 Force two-norm initial, final = 0.617974 3.85903e-12 Force max component initial, final = 0.537551 3.14099e-12 Final line search alpha, max atom move = 1 3.14099e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 81.83 Neigh | 0.084196 | 0.084196 | 0.084196 | 0.0 | 6.16 Comm | 0.04134 | 0.04134 | 0.04134 | 0.0 | 3.03 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.09 Other | | 0.1212 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 143 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 : 1568389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568389 -379.40982 -379.40982 157.72304 -166.91401 19.819657 620.26347 -379.40982 0 1568400 -379.41301 -379.41301 -64.702466 -19.257378 -129.94481 -44.905213 -379.41301 0 1568500 -379.41412 -379.41412 5.2715901 1.190388 10.43398 4.1904025 -379.41412 0 1568600 -379.41413 -379.41413 0.60602923 -0.23448082 0.061388011 1.9911805 -379.41413 0 1568700 -379.41413 -379.41413 -0.0091779548 -0.024544617 0.15350235 -0.1564916 -379.41413 0 1568800 -379.41413 -379.41413 -7.1160452e-05 -0.00076418498 -0.00074036954 0.0012910732 -379.41413 0 1568859 -379.41413 -379.41413 -1.8304329e-06 -1.4370927e-05 -1.8326686e-05 2.7206315e-05 -379.41413 0 Loop time of 0.617478 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.409815438 -379.414127539 -379.414127539 Force two-norm initial, final = 0.591893 1.99552e-07 Force max component initial, final = 0.54224 4.99883e-08 Final line search alpha, max atom move = 1 4.99883e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50189 | 0.50189 | 0.50189 | 0.0 | 81.28 Neigh | 0.041907 | 0.041907 | 0.041907 | 0.0 | 6.79 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.04 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05422 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 73 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 : 1568859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568859 -379.31005 -379.31005 176.89797 -132.15272 39.108228 623.73841 -379.31005 0 1568900 -379.31366 -379.31366 -19.336259 -16.172924 -75.95011 34.114257 -379.31366 0 1569000 -379.314 -379.314 -6.0579813 -10.409464 -0.44404426 -7.3204355 -379.314 0 1569100 -379.314 -379.314 -0.4062699 -0.11872447 -0.52550101 -0.57458422 -379.314 0 1569200 -379.314 -379.314 -0.21680652 -0.37964691 0.26442969 -0.53520234 -379.314 0 1569300 -379.314 -379.314 -0.10511332 -0.0925317 -0.14510248 -0.077705777 -379.314 0 1569323 -379.314 -379.314 0.017598328 0.011907039 0.01538516 0.025502786 -379.314 0 Loop time of 0.617523 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.310052229 -379.314001063 -379.314001063 Force two-norm initial, final = 0.581455 3.52386e-05 Force max component initial, final = 0.545524 2.23038e-05 Final line search alpha, max atom move = 1 2.23038e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48932 | 0.48932 | 0.48932 | 0.0 | 79.24 Neigh | 0.0543 | 0.0543 | 0.0543 | 0.0 | 8.79 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 3.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.08 Other | | 0.05379 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1569323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569323 -379.23781 -379.23781 112.87758 -256.06721 30.964907 563.73504 -379.23781 0 1569400 -379.24034 -379.24034 -76.554614 -105.98959 -72.965486 -50.708765 -379.24034 0 1569500 -379.24047 -379.24047 1.0666433 1.7404875 0.20378504 1.2556574 -379.24047 0 1569600 -379.24047 -379.24047 2.9327733 0.57257715 5.839302 2.3864407 -379.24047 0 1569700 -379.24047 -379.24047 -0.64857387 -0.64801206 -0.71489127 -0.5828183 -379.24047 0 1569800 -379.24047 -379.24047 0.026532912 0.039546349 0.02356246 0.016489927 -379.24047 0 1569900 -379.24047 -379.24047 6.7471577e-05 0.00040102228 -6.7242844e-05 -0.00013136471 -379.24047 0 1570000 -379.24047 -379.24047 6.5487772e-06 -2.1634389e-05 -1.4851399e-05 5.613212e-05 -379.24047 0 1570100 -379.24047 -379.24047 -5.0547276e-08 -4.1191933e-08 -6.2858985e-08 -4.7590909e-08 -379.24047 0 1570200 -379.24047 -379.24047 -2.0230844e-08 -5.8086e-08 -5.6201721e-09 3.0136396e-09 -379.24047 0 1570258 -379.24047 -379.24047 5.2702195e-10 -2.8015877e-10 3.1165693e-09 -1.2553446e-09 -379.24047 0 Loop time of 1.21678 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 = -379.237809292 -379.240474393 -379.240474393 Force two-norm initial, final = 0.555071 3.24808e-12 Force max component initial, final = 0.493291 2.72799e-12 Final line search alpha, max atom move = 1 2.72799e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99318 | 0.99318 | 0.99318 | 0.0 | 81.62 Neigh | 0.076821 | 0.076821 | 0.076821 | 0.0 | 6.31 Comm | 0.037328 | 0.037328 | 0.037328 | 0.0 | 3.07 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.09 Other | | 0.1081 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1570258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570258 -379.18813 -379.18813 -12.09763 -444.87524 -9.4145174 417.99687 -379.18813 0 1570300 -379.18909 -379.18909 48.162845 -27.567468 59.870486 112.18552 -379.18909 0 1570400 -379.18927 -379.18927 3.8262194 8.4934251 1.2710612 1.7141719 -379.18927 0 1570500 -379.18928 -379.18928 -0.29301185 0.099743887 -0.54080303 -0.43797642 -379.18928 0 1570600 -379.18928 -379.18928 0.16033776 0.064735747 0.020088068 0.39618946 -379.18928 0 1570700 -379.18928 -379.18928 -1.8781764e-05 0.00051782348 0.00038368078 -0.00095784955 -379.18928 0 1570800 -379.18928 -379.18928 -2.7146274e-06 -1.7388364e-05 1.2817378e-05 -3.5728958e-06 -379.18928 0 1570871 -379.18928 -379.18928 5.8205164e-09 -5.5077698e-09 8.4537573e-09 1.4515562e-08 -379.18928 0 Loop time of 0.795155 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.188131092 -379.189278309 -379.189278309 Force two-norm initial, final = 0.538412 3.391e-11 Force max component initial, final = 0.389438 1.2704e-11 Final line search alpha, max atom move = 1 1.2704e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64108 | 0.64108 | 0.64108 | 0.0 | 80.62 Neigh | 0.058946 | 0.058946 | 0.058946 | 0.0 | 7.41 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 3.12 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.06948 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570871 -379.15782 -379.15782 -40.930318 -361.20662 -38.675661 277.09133 -379.15782 0 1570900 -379.15818 -379.15818 51.578095 41.577562 25.541301 87.615423 -379.15818 0 1571000 -379.15824 -379.15824 1.5231318 -2.9038879 4.267776 3.2055073 -379.15824 0 1571100 -379.15824 -379.15824 0.11449946 0.89919039 0.039080727 -0.59477274 -379.15824 0 1571200 -379.15824 -379.15824 -0.071586201 0.26355823 -0.21131912 -0.26699771 -379.15824 0 1571300 -379.15824 -379.15824 -0.0005763216 -0.00079082334 -0.00044435564 -0.00049378583 -379.15824 0 1571400 -379.15824 -379.15824 -7.2803538e-07 2.5383227e-06 -3.3457816e-06 -1.3766473e-06 -379.15824 0 1571500 -379.15824 -379.15824 2.5306016e-08 3.0865357e-07 -4.2421797e-08 -1.9031373e-07 -379.15824 0 1571600 -379.15824 -379.15824 -1.8974251e-09 -4.8069381e-09 -3.8615417e-09 2.9762044e-09 -379.15824 0 1571613 -379.15824 -379.15824 2.6374044e-09 1.6990212e-09 1.8893841e-09 4.3238078e-09 -379.15824 0 Loop time of 0.91347 on 1 procs for 742 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 = -379.157822397 -379.158242216 -379.158242216 Force two-norm initial, final = 0.401483 6.81329e-12 Force max component initial, final = 0.316255 3.78502e-12 Final line search alpha, max atom move = 1 3.78502e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77052 | 0.77052 | 0.77052 | 0.0 | 84.35 Neigh | 0.031524 | 0.031524 | 0.031524 | 0.0 | 3.45 Comm | 0.026891 | 0.026891 | 0.026891 | 0.0 | 2.94 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.08346 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1571613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571613 -379.14831 -379.14831 -1.1066642 -106.4567 -24.845308 127.98202 -379.14831 0 1571700 -379.14841 -379.14841 4.6074456 2.1009104 1.9615331 9.7598934 -379.14841 0 1571800 -379.14841 -379.14841 -1.3647836 -2.0939625 -1.0468511 -0.95353722 -379.14841 0 1571900 -379.14841 -379.14841 0.080531332 0.034976509 0.12773271 0.078884778 -379.14841 0 1572000 -379.14841 -379.14841 0.0098474416 0.011515599 0.0093857791 0.0086409466 -379.14841 0 1572100 -379.14841 -379.14841 -0.00030617626 -6.2052858e-05 -0.00038205707 -0.00047441886 -379.14841 0 1572200 -379.14841 -379.14841 -3.292738e-07 5.044528e-07 1.2051302e-06 -2.6974044e-06 -379.14841 0 1572210 -379.14841 -379.14841 -2.0938901e-07 3.0569946e-07 -6.8607617e-07 -2.4779031e-07 -379.14841 0 Loop time of 0.752632 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.148311454 -379.148410925 -379.148410925 Force two-norm initial, final = 0.148262 7.34058e-10 Force max component initial, final = 0.112064 6.00773e-10 Final line search alpha, max atom move = 1 6.00773e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63698 | 0.63698 | 0.63698 | 0.0 | 84.63 Neigh | 0.022713 | 0.022713 | 0.022713 | 0.0 | 3.02 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 2.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.09 Other | | 0.06993 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1572210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572210 -379.16037 -379.16037 46.052775 183.91447 6.7036953 -52.459839 -379.16037 0 1572300 -379.16043 -379.16043 -2.3392008 -3.4238439 -9.0333041 5.4395457 -379.16043 0 1572400 -379.16044 -379.16044 -1.1846288 -9.595752 -4.331676 10.373542 -379.16044 0 1572500 -379.16044 -379.16044 0.38068644 0.2937051 -0.0918978 0.94025201 -379.16044 0 1572600 -379.16044 -379.16044 -0.24476458 -0.30682249 -0.10350302 -0.32396824 -379.16044 0 1572700 -379.16044 -379.16044 0.00080204207 0.0016996328 -0.0023229761 0.0030294695 -379.16044 0 1572800 -379.16044 -379.16044 -3.9873656e-05 -1.6779528e-05 -3.6815823e-05 -6.6025616e-05 -379.16044 0 1572830 -379.16044 -379.16044 -0.00023006171 -0.00019447362 -0.00029512867 -0.00020058283 -379.16044 0 Loop time of 0.732978 on 1 procs for 620 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 = -379.160373452 -379.16043749 -379.16043749 Force two-norm initial, final = 0.168072 3.56389e-07 Force max component initial, final = 0.161047 2.58445e-07 Final line search alpha, max atom move = 1 2.58445e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62825 | 0.62825 | 0.62825 | 0.0 | 85.71 Neigh | 0.014493 | 0.014493 | 0.014493 | 0.0 | 1.98 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 2.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06809 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572830 -379.19323 -379.19323 54.402203 403.16 25.527826 -265.48122 -379.19323 0 1572900 -379.19363 -379.19363 -10.921247 -1.7800805 -21.013112 -9.9705491 -379.19363 0 1573000 -379.19365 -379.19365 -4.4464723 1.4497844 -6.77308 -8.0161213 -379.19365 0 1573100 -379.19365 -379.19365 -1.5811608 -3.1411596 -6.7751229 5.1728 -379.19365 0 1573200 -379.19365 -379.19365 -0.010601941 -0.083588461 -0.062018303 0.11380094 -379.19365 0 1573233 -379.19365 -379.19365 0.16004761 0.099241853 0.21340757 0.16749343 -379.19365 0 Loop time of 0.529762 on 1 procs for 403 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 = -379.193234861 -379.19365412 -379.19365412 Force two-norm initial, final = 0.424738 0.000253246 Force max component initial, final = 0.353037 0.000186875 Final line search alpha, max atom move = 1 0.000186875 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41889 | 0.41889 | 0.41889 | 0.0 | 79.07 Neigh | 0.047814 | 0.047814 | 0.047814 | 0.0 | 9.03 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 3.21 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.04549 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573233 -379.2464 -379.2464 -26.853675 427.83447 5.9052835 -514.30078 -379.2464 0 1573300 -379.24789 -379.24789 -15.373025 -12.366243 -26.165645 -7.5871878 -379.24789 0 1573400 -379.24796 -379.24796 -1.4462256 -2.5333324 -0.46213329 -1.3432112 -379.24796 0 1573500 -379.24796 -379.24796 -2.9180522 -5.9210605 -3.1164777 0.2833817 -379.24796 0 1573600 -379.24797 -379.24797 -0.16841792 -0.12420049 -0.43313224 0.052078986 -379.24797 0 1573700 -379.24797 -379.24797 0.06477206 0.099282543 0.11800995 -0.022976309 -379.24797 0 1573800 -379.24797 -379.24797 -0.055880536 -0.06368222 -0.043356388 -0.060603001 -379.24797 0 1573900 -379.24797 -379.24797 0.00021677695 0.00010261275 0.00023598161 0.00031173648 -379.24797 0 1574000 -379.24797 -379.24797 -4.4145292e-09 -1.2046592e-08 -5.2323172e-09 4.0353219e-09 -379.24797 0 1574090 -379.24797 -379.24797 -7.6289724e-09 -4.0398246e-09 -1.3802579e-08 -5.0445132e-09 -379.24797 0 Loop time of 1.07116 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246395244 -379.247968833 -379.247968833 Force two-norm initial, final = 0.590488 1.52929e-11 Force max component initial, final = 0.450334 1.20837e-11 Final line search alpha, max atom move = 1 1.20837e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8891 | 0.8891 | 0.8891 | 0.0 | 83.00 Neigh | 0.051913 | 0.051913 | 0.051913 | 0.0 | 4.85 Comm | 0.032204 | 0.032204 | 0.032204 | 0.0 | 3.01 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.10 Other | | 0.09673 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574090 -379.32416 -379.32416 -214.18069 182.88445 -31.531425 -793.89511 -379.32416 0 1574100 -379.32636 -379.32636 78.978515 -213.97239 88.10579 362.80214 -379.32636 0 1574200 -379.32824 -379.32824 -0.36981078 12.802063 -10.956736 -2.9547592 -379.32824 0 1574300 -379.32828 -379.32828 -0.090824183 -4.3987129 -1.0244404 5.1506808 -379.32828 0 1574400 -379.32828 -379.32828 0.18113374 -0.36441682 1.2700367 -0.36221864 -379.32828 0 1574500 -379.32828 -379.32828 0.016194837 -0.25320455 -0.054527027 0.35631609 -379.32828 0 1574600 -379.32828 -379.32828 0.0015816481 0.0019399767 0.0013508536 0.001454114 -379.32828 0 1574648 -379.32828 -379.32828 4.4885506e-05 2.105124e-06 0.00014913999 -1.6588593e-05 -379.32828 0 Loop time of 0.737277 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.324162428 -379.328284364 -379.328284364 Force two-norm initial, final = 0.72619 2.16566e-07 Force max component initial, final = 0.69499 1.30495e-07 Final line search alpha, max atom move = 1 1.30495e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59385 | 0.59385 | 0.59385 | 0.0 | 80.55 Neigh | 0.053511 | 0.053511 | 0.053511 | 0.0 | 7.26 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 3.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.06586 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1574648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574648 -379.43496 -379.43496 -327.89739 15.540489 -41.600702 -957.63197 -379.43496 0 1574700 -379.44063 -379.44063 -3.7295094 2.7951985 -2.0698948 -11.913832 -379.44063 0 1574800 -379.44093 -379.44093 14.345812 9.1409694 3.0100107 30.886457 -379.44093 0 1574900 -379.44096 -379.44096 0.10018638 3.7143893 1.6825032 -5.0963333 -379.44096 0 1575000 -379.44096 -379.44096 0.0015724543 -0.022691653 -0.0044999723 0.031908988 -379.44096 0 1575100 -379.44096 -379.44096 6.9396503e-05 0.00012047615 7.0340523e-05 1.7372833e-05 -379.44096 0 1575200 -379.44096 -379.44096 1.0623993e-05 3.491752e-05 1.2596672e-05 -1.5642214e-05 -379.44096 0 1575300 -379.44096 -379.44096 3.4922533e-08 1.6333832e-08 9.19264e-08 -3.4926322e-09 -379.44096 0 1575308 -379.44096 -379.44096 -1.4861199e-09 -6.9422714e-10 -1.9218163e-09 -1.8423164e-09 -379.44096 0 Loop time of 0.872266 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.43495973 -379.440962148 -379.440962148 Force two-norm initial, final = 0.858732 1.01709e-11 Force max component initial, final = 0.837896 2.51024e-12 Final line search alpha, max atom move = 1 2.51024e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68783 | 0.68783 | 0.68783 | 0.0 | 78.86 Neigh | 0.080213 | 0.080213 | 0.080213 | 0.0 | 9.20 Comm | 0.027803 | 0.027803 | 0.027803 | 0.0 | 3.19 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.07552 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575308 -379.57798 -379.57798 -301.87684 65.868563 -19.917281 -951.5818 -379.57798 0 1575400 -379.58369 -379.58369 -9.4775958 -20.897744 -52.277455 44.742412 -379.58369 0 1575500 -379.58375 -379.58375 -6.142405 -2.7527715 -5.8495103 -9.8249332 -379.58375 0 1575600 -379.58375 -379.58375 -1.6108093 3.1460455 -3.2537762 -4.7246971 -379.58375 0 1575700 -379.58376 -379.58376 -0.024692541 0.37382425 -0.19542044 -0.25248144 -379.58376 0 1575800 -379.58376 -379.58376 -0.0048358375 -0.026745078 0.027171042 -0.014933477 -379.58376 0 1575900 -379.58376 -379.58376 6.9918441e-06 0.0011946595 0.0011980247 -0.0023717087 -379.58376 0 1576000 -379.58376 -379.58376 6.4879942e-07 4.4806767e-06 -1.7434419e-06 -7.9083648e-07 -379.58376 0 1576100 -379.58376 -379.58376 2.3550379e-07 3.390047e-07 7.5156579e-08 2.9235009e-07 -379.58376 0 1576195 -379.58376 -379.58376 -2.1920304e-09 -2.6210516e-09 -8.8905029e-10 -3.0659893e-09 -379.58376 0 Loop time of 1.12106 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.577977278 -379.583755436 -379.583755436 Force two-norm initial, final = 0.86004 4.30742e-12 Force max component initial, final = 0.832106 2.68129e-12 Final line search alpha, max atom move = 1 2.68129e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92264 | 0.92264 | 0.92264 | 0.0 | 82.30 Neigh | 0.060492 | 0.060492 | 0.060492 | 0.0 | 5.40 Comm | 0.034607 | 0.034607 | 0.034607 | 0.0 | 3.09 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.10 Other | | 0.1021 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 101 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 : 1576195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576195 -379.74257 -379.74257 -206.40182 217.08845 24.038464 -860.33236 -379.74257 0 1576200 -379.74565 -379.74565 101.47962 -93.902928 849.27224 -450.93047 -379.74565 0 1576300 -379.74734 -379.74734 1.4400437 3.3622156 4.7635517 -3.8056363 -379.74734 0 1576400 -379.74736 -379.74736 -4.5204245 -6.5725134 -3.8632256 -3.1255345 -379.74736 0 1576500 -379.74736 -379.74736 -0.14083326 1.0754 -0.47886709 -1.0190327 -379.74736 0 1576600 -379.74736 -379.74736 -0.0077773031 -0.010500224 -0.0045022939 -0.0083293916 -379.74736 0 1576700 -379.74736 -379.74736 -0.00015218004 -7.4602588e-05 -0.00019006284 -0.0001918747 -379.74736 0 1576800 -379.74736 -379.74736 -7.3265141e-09 2.7001906e-08 2.0410019e-09 -5.102245e-08 -379.74736 0 1576821 -379.74736 -379.74736 6.2059161e-09 9.1063725e-09 5.9436262e-09 3.5677496e-09 -379.74736 0 Loop time of 0.783419 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.742574165 -379.747357949 -379.747357949 Force two-norm initial, final = 0.804902 1.23533e-11 Force max component initial, final = 0.751967 7.95541e-12 Final line search alpha, max atom move = 1 7.95541e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6378 | 0.6378 | 0.6378 | 0.0 | 81.41 Neigh | 0.049625 | 0.049625 | 0.049625 | 0.0 | 6.33 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 3.13 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.0706 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1576821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576821 -379.91613 -379.91613 -102.01779 377.62844 79.80932 -763.49113 -379.91613 0 1576900 -379.91991 -379.91991 9.3693719 18.91283 9.0928356 0.10244973 -379.91991 0 1577000 -379.91995 -379.91995 0.83613047 1.4020074 0.96041296 0.14597101 -379.91995 0 1577100 -379.91995 -379.91995 1.1621126 1.2088037 0.59225976 1.6852742 -379.91995 0 1577200 -379.91995 -379.91995 0.037456253 0.013949233 0.086585627 0.011833899 -379.91995 0 1577300 -379.91995 -379.91995 0.0024875072 0.0025203181 0.0043981827 0.0005440207 -379.91995 0 1577400 -379.91995 -379.91995 8.999674e-07 -1.1516073e-05 8.6812383e-06 5.5347373e-06 -379.91995 0 1577500 -379.91995 -379.91995 -9.2840376e-09 1.6881456e-08 -1.2871582e-09 -4.344641e-08 -379.91995 0 1577600 -379.91995 -379.91995 -5.6175844e-09 -6.6680023e-09 -4.5190293e-09 -5.6657216e-09 -379.91995 0 1577619 -379.91995 -379.91995 6.0163053e-10 1.2947075e-09 3.969984e-09 -3.4597999e-09 -379.91995 0 Loop time of 0.948303 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.916129493 -379.919953785 -379.919953785 Force two-norm initial, final = 0.775508 5.00885e-12 Force max component initial, final = 0.667134 3.46864e-12 Final line search alpha, max atom move = 1 3.46864e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77298 | 0.77298 | 0.77298 | 0.0 | 81.51 Neigh | 0.059897 | 0.059897 | 0.059897 | 0.0 | 6.32 Comm | 0.029663 | 0.029663 | 0.029663 | 0.0 | 3.13 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.09 Other | | 0.08469 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1577619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577619 -380.08692 -380.08692 -42.902458 464.77319 131.55347 -725.03404 -380.08692 0 1577700 -380.09003 -380.09003 18.410897 5.5701637 10.749327 38.9132 -380.09003 0 1577800 -380.09009 -380.09009 -1.8655151 0.82647315 -9.347733 2.9247145 -380.09009 0 1577900 -380.09009 -380.09009 1.0318757 2.8486859 0.48320401 -0.23626282 -380.09009 0 1578000 -380.09009 -380.09009 -0.15565971 0.97423558 -1.5208066 0.079591886 -380.09009 0 1578100 -380.09009 -380.09009 -0.010704077 -0.028474674 -0.018723762 0.015086206 -380.09009 0 1578187 -380.09009 -380.09009 0.00024723432 -0.01073657 0.0072908113 0.0041874612 -380.09009 0 Loop time of 0.71527 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.086923531 -380.090090459 -380.090090459 Force two-norm initial, final = 0.784742 1.27976e-05 Force max component initial, final = 0.633442 9.3763e-06 Final line search alpha, max atom move = 1 9.3763e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56488 | 0.56488 | 0.56488 | 0.0 | 78.97 Neigh | 0.063524 | 0.063524 | 0.063524 | 0.0 | 8.88 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 3.28 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06266 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1578187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578187 -380.24619 -380.24619 -80.746873 389.0771 149.55402 -780.87174 -380.24619 0 1578200 -380.24856 -380.24856 -46.833232 -15.769839 -77.639718 -47.090138 -380.24856 0 1578300 -380.24904 -380.24904 -3.0483285 2.5574422 -10.495117 -1.2073102 -380.24904 0 1578400 -380.24904 -380.24904 -0.23581981 3.5972778 -0.63518113 -3.6695561 -380.24904 0 1578500 -380.24904 -380.24904 1.4170432 0.91712005 4.1147885 -0.78077881 -380.24904 0 1578600 -380.24904 -380.24904 0.33393932 1.4284794 -0.84011255 0.41345109 -380.24904 0 1578700 -380.24904 -380.24904 -0.023000353 -0.42847693 0.50482383 -0.14534796 -380.24904 0 1578800 -380.24904 -380.24904 0.011752625 0.054361828 -0.11712182 0.098017865 -380.24904 0 1578900 -380.24904 -380.24904 0.1613596 0.080492088 0.23675597 0.16683074 -380.24904 0 1579000 -380.24904 -380.24904 -1.744913e-05 -0.00015159789 0.00015040584 -5.1155342e-05 -380.24904 0 1579100 -380.24904 -380.24904 1.5824323e-08 1.4922191e-08 9.1513875e-09 2.3399391e-08 -380.24904 0 1579199 -380.24904 -380.24904 -5.4205812e-09 5.5651543e-09 -7.1426056e-09 -1.4684292e-08 -380.24904 0 Loop time of 1.19808 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.246187207 -380.249044865 -380.249044865 Force two-norm initial, final = 0.792875 1.54655e-11 Force max component initial, final = 0.682182 1.28329e-11 Final line search alpha, max atom move = 1 1.28329e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 84.27 Neigh | 0.037809 | 0.037809 | 0.037809 | 0.0 | 3.16 Comm | 0.036344 | 0.036344 | 0.036344 | 0.0 | 3.03 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.09 Other | | 0.113 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579199 -380.38849 -380.38849 -162.61752 180.99206 143.45093 -812.29555 -380.38849 0 1579200 -380.38866 -380.38866 192.93819 251.80351 232.49781 94.513254 -380.38866 0 1579300 -380.39086 -380.39086 -33.932316 -24.497603 -36.36117 -40.938173 -380.39086 0 1579400 -380.39087 -380.39087 0.058889848 -0.015710801 1.6465009 -1.4541205 -380.39087 0 1579500 -380.39087 -380.39087 0.17602049 0.47299942 0.21163285 -0.15657082 -380.39087 0 1579600 -380.39087 -380.39087 0.0071869039 0.04107614 -0.0016464025 -0.017869025 -380.39087 0 1579700 -380.39087 -380.39087 5.4140211e-05 0.0001016571 0.00010533183 -4.4568292e-05 -380.39087 0 1579800 -380.39087 -380.39087 1.5704334e-08 1.6965062e-08 1.0083016e-08 2.0064924e-08 -380.39087 0 1579900 -380.39087 -380.39087 1.3012208e-09 -8.9760409e-09 6.148741e-09 6.7309623e-09 -380.39087 0 1579901 -380.39087 -380.39087 -2.5589041e-09 -2.564603e-09 -1.1508502e-09 -3.9612593e-09 -380.39087 0 Loop time of 0.888186 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.388489203 -380.390869504 -380.390869504 Force two-norm initial, final = 0.753357 5.12625e-12 Force max component initial, final = 0.709581 3.46139e-12 Final line search alpha, max atom move = 1 3.46139e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72271 | 0.72271 | 0.72271 | 0.0 | 81.37 Neigh | 0.055343 | 0.055343 | 0.055343 | 0.0 | 6.23 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 3.14 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.08123 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579901 -380.50825 -380.50825 -201.30473 -28.121057 167.68606 -743.4792 -380.50825 0 1580000 -380.50998 -380.50998 -24.417163 -55.60805 -11.502028 -6.1414119 -380.50998 0 1580100 -380.50999 -380.50999 -0.95255436 -2.7078338 1.2354468 -1.3852761 -380.50999 0 1580200 -380.50999 -380.50999 0.12203927 0.30933383 -0.035432898 0.092216887 -380.50999 0 1580300 -380.50999 -380.50999 0.10127042 -0.085552103 0.33691169 0.052451688 -380.50999 0 1580400 -380.50999 -380.50999 0.0019688484 -0.0039426005 0.0061573257 0.0036918201 -380.50999 0 1580500 -380.50999 -380.50999 -2.2264273e-05 -1.6507884e-05 -2.9967633e-05 -2.03173e-05 -380.50999 0 1580600 -380.50999 -380.50999 2.8982102e-09 -2.4905322e-08 6.3139604e-08 -2.9539652e-08 -380.50999 0 1580700 -380.50999 -380.50999 -1.6028235e-09 3.2009483e-09 -6.1405122e-09 -1.8689068e-09 -380.50999 0 Loop time of 0.954862 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.508252634 -380.509987593 -380.509987593 Force two-norm initial, final = 0.677741 7.10653e-12 Force max component initial, final = 0.649388 5.36182e-12 Final line search alpha, max atom move = 1 5.36182e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79617 | 0.79617 | 0.79617 | 0.0 | 83.38 Neigh | 0.039454 | 0.039454 | 0.039454 | 0.0 | 4.13 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 3.05 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.10 Other | | 0.08902 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1580700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580700 -380.60108 -380.60108 -240.43401 -264.05576 180.94265 -638.18892 -380.60108 0 1580800 -380.60232 -380.60232 -0.57061422 5.7191316 -6.3499348 -1.0810395 -380.60232 0 1580900 -380.60233 -380.60233 -1.2784902 -1.7214469 -4.5112574 2.3972338 -380.60233 0 1581000 -380.60233 -380.60233 1.1166782 0.61830973 1.3481164 1.3836085 -380.60233 0 1581100 -380.60233 -380.60233 0.046979839 0.11296336 0.037664502 -0.0096883435 -380.60233 0 1581200 -380.60233 -380.60233 -0.01607605 -0.017569504 -0.022850845 -0.007807802 -380.60233 0 1581252 -380.60233 -380.60233 -0.011275982 -0.0089284412 -0.010504142 -0.014395362 -380.60233 0 Loop time of 0.673696 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.601080309 -380.602326892 -380.602326892 Force two-norm initial, final = 0.631887 1.75396e-05 Force max component initial, final = 0.557344 1.25734e-05 Final line search alpha, max atom move = 1 1.25734e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5512 | 0.5512 | 0.5512 | 0.0 | 81.82 Neigh | 0.038234 | 0.038234 | 0.038234 | 0.0 | 5.68 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.06189 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 65 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 : 1581252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581252 -380.66654 -380.66654 -277.48431 -498.6881 173.99245 -507.75729 -380.66654 0 1581300 -380.66732 -380.66732 -17.052907 -39.235536 -18.307565 6.3843795 -380.66732 0 1581400 -380.66738 -380.66738 -7.1916017 -8.7314652 -13.202215 0.35887533 -380.66738 0 1581500 -380.66739 -380.66739 -0.52940928 -0.92777797 -2.259146 1.5986961 -380.66739 0 1581600 -380.66739 -380.66739 0.33461031 0.14533308 -0.81362743 1.6721253 -380.66739 0 1581700 -380.66739 -380.66739 0.0083521028 -0.081545273 0.0048340495 0.10176753 -380.66739 0 1581800 -380.66739 -380.66739 0.019144193 0.024857772 0.017115529 0.015459277 -380.66739 0 1581900 -380.66739 -380.66739 -4.964698e-06 4.2417372e-05 0.00049271361 -0.00055002507 -380.66739 0 1581982 -380.66739 -380.66739 5.1945244e-07 9.1507763e-05 5.7567947e-06 -9.5706201e-05 -380.66739 0 Loop time of 0.91249 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.666541964 -380.667388907 -380.667388907 Force two-norm initial, final = 0.644986 1.16093e-07 Force max component initial, final = 0.443359 8.35686e-08 Final line search alpha, max atom move = 1 8.35686e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73317 | 0.73317 | 0.73317 | 0.0 | 80.35 Neigh | 0.067154 | 0.067154 | 0.067154 | 0.0 | 7.36 Comm | 0.029058 | 0.029058 | 0.029058 | 0.0 | 3.18 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.10 Other | | 0.08204 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1581982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581982 -380.70585 -380.70585 -241.84982 -614.55765 212.04567 -323.03747 -380.70585 0 1582000 -380.7062 -380.7062 53.490466 53.027724 66.787844 40.655831 -380.7062 0 1582100 -380.70629 -380.70629 -0.82535596 -0.56464156 -5.6014291 3.6900028 -380.70629 0 1582200 -380.70629 -380.70629 -4.0893675 -4.9906825 -2.9140009 -4.3634191 -380.70629 0 1582300 -380.70629 -380.70629 1.7959517 2.4932916 0.37824266 2.5163208 -380.70629 0 1582400 -380.70629 -380.70629 0.0044123095 -0.046114396 0.006055784 0.05329554 -380.70629 0 1582500 -380.70629 -380.70629 7.008488e-05 0.00015124365 0.00033159247 -0.00027258149 -380.70629 0 1582600 -380.70629 -380.70629 -4.7848846e-06 -8.8158455e-06 -7.0494218e-06 1.5106135e-06 -380.70629 0 1582700 -380.70629 -380.70629 -5.1088221e-09 8.2588693e-08 -4.0083651e-08 -5.7831508e-08 -380.70629 0 1582758 -380.70629 -380.70629 1.3660433e-08 4.2113127e-08 -1.8034066e-08 1.6902237e-08 -380.70629 0 Loop time of 0.957422 on 1 procs for 776 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 = -380.705849765 -380.706290187 -380.706290187 Force two-norm initial, final = 0.635995 4.43083e-11 Force max component initial, final = 0.536507 3.67713e-11 Final line search alpha, max atom move = 1 3.67713e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81191 | 0.81191 | 0.81191 | 0.0 | 84.80 Neigh | 0.025519 | 0.025519 | 0.025519 | 0.0 | 2.67 Comm | 0.028273 | 0.028273 | 0.028273 | 0.0 | 2.95 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.11 Other | | 0.09052 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 42 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 : 1582758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582758 -380.71972 -380.71972 -137.15474 -574.19389 279.89997 -117.17028 -380.71972 0 1582800 -380.71991 -380.71991 4.0861554 16.765581 1.728691 -6.2358059 -380.71991 0 1582900 -380.71991 -380.71991 -0.21001439 1.484445 -0.23667391 -1.8778142 -380.71991 0 1583000 -380.71991 -380.71991 0.0018785281 -0.26025841 -0.057897302 0.32379129 -380.71991 0 1583100 -380.71991 -380.71991 0.51569695 0.036660959 0.17853164 1.3318982 -380.71991 0 1583200 -380.71991 -380.71991 -0.47034728 -1.1566021 -0.20604425 -0.048395523 -380.71991 0 1583300 -380.71992 -380.71992 0.11821417 0.073547001 0.026149509 0.25494599 -380.71992 0 1583400 -380.71992 -380.71992 0.0050156238 -0.028607024 0.0092341206 0.034419775 -380.71992 0 1583500 -380.71992 -380.71992 -0.0064449087 -0.0079253508 -0.0086669924 -0.0027423828 -380.71992 0 1583600 -380.71992 -380.71992 1.2712221e-07 -3.6712007e-07 4.6231106e-07 2.8617563e-07 -380.71992 0 1583690 -380.71992 -380.71992 7.9493671e-10 -2.5048639e-10 2.4083846e-09 2.2691194e-10 -380.71992 0 Loop time of 1.11602 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.719720702 -380.719915019 -380.719915019 Force two-norm initial, final = 0.567393 7.36603e-12 Force max component initial, final = 0.501184 2.10133e-12 Final line search alpha, max atom move = 1 2.10133e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95882 | 0.95882 | 0.95882 | 0.0 | 85.91 Neigh | 0.015268 | 0.015268 | 0.015268 | 0.0 | 1.37 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 2.98 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.10 Other | | 0.1074 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583690 -380.70874 -380.70874 7.7921719 -404.03499 351.44314 75.968369 -380.70874 0 1583700 -380.70885 -380.70885 -30.188387 -56.277768 -22.434647 -11.852747 -380.70885 0 1583800 -380.70886 -380.70886 -0.15513179 -0.5744957 -1.0282899 1.1373902 -380.70886 0 1583900 -380.70886 -380.70886 0.067432823 0.10638204 0.051104882 0.044811546 -380.70886 0 1584000 -380.70886 -380.70886 0.0090686675 0.040329076 0.00066721183 -0.013790286 -380.70886 0 1584100 -380.70886 -380.70886 -7.0400366e-06 -6.3988006e-06 -6.8724388e-06 -7.8488706e-06 -380.70886 0 1584200 -380.70886 -380.70886 -9.2586382e-10 1.5136163e-09 -8.6079138e-10 -3.4304164e-09 -380.70886 0 1584214 -380.70886 -380.70886 -6.9767646e-09 -7.5198897e-09 -3.1118113e-09 -1.0298593e-08 -380.70886 0 Loop time of 0.613842 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.70873756 -380.708862389 -380.708862389 Force two-norm initial, final = 0.472227 1.33939e-11 Force max component initial, final = 0.352627 8.98792e-12 Final line search alpha, max atom move = 1 8.98792e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52647 | 0.52647 | 0.52647 | 0.0 | 85.77 Neigh | 0.010427 | 0.010427 | 0.010427 | 0.0 | 1.70 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 2.92 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.05825 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584214 -380.73949 -380.73949 -174.13555 -97.894736 -196.39299 -228.11892 -380.73949 0 1584300 -380.7396 -380.7396 -9.5959457 -24.920272 -5.4752911 1.6077258 -380.7396 0 1584400 -380.73961 -380.73961 -1.9683191 0.95209357 -2.869244 -3.9878069 -380.73961 0 1584500 -380.73961 -380.73961 1.493744 1.7847469 0.64421149 2.0522735 -380.73961 0 1584600 -380.73961 -380.73961 -0.11028115 -0.78125816 -0.0056130966 0.45602782 -380.73961 0 1584700 -380.73961 -380.73961 -0.010677561 -0.016698277 -0.0080137216 -0.0073206829 -380.73961 0 1584800 -380.73961 -380.73961 -6.0966293e-06 -5.4227105e-06 2.2897071e-05 -3.5764248e-05 -380.73961 0 1584900 -380.73961 -380.73961 6.2766746e-09 -1.8439391e-08 2.644354e-08 1.0825875e-08 -380.73961 0 1584980 -380.73961 -380.73961 -2.5815411e-09 -3.6411535e-09 1.3701526e-08 -1.7804996e-08 -380.73961 0 Loop time of 0.897187 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.739491793 -380.739607926 -380.739607926 Force two-norm initial, final = 0.277767 2.03431e-11 Force max component initial, final = 0.199095 1.55389e-11 Final line search alpha, max atom move = 1 1.55389e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75888 | 0.75888 | 0.75888 | 0.0 | 84.58 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 2.89 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.03 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.08414 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 47 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 : 1584980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584980 -380.70722 -380.70722 187.41375 -144.23319 464.93474 241.53969 -380.70722 0 1585000 -380.70739 -380.70739 -6.6882113 -3.1030429 1.5019578 -18.463549 -380.70739 0 1585100 -380.70742 -380.70742 0.51123529 -3.0301451 1.5043275 3.0595235 -380.70742 0 1585200 -380.70742 -380.70742 0.48072734 0.17665657 0.96270801 0.30281743 -380.70742 0 1585300 -380.70742 -380.70742 0.03331626 -0.020134152 -0.024348982 0.14443191 -380.70742 0 1585400 -380.70742 -380.70742 -5.8285312e-05 2.240592e-05 -0.00042992922 0.00023266736 -380.70742 0 1585500 -380.70742 -380.70742 1.8018841e-07 2.2281752e-07 1.3279075e-07 1.8495696e-07 -380.70742 0 1585600 -380.70742 -380.70742 -2.0925631e-08 -1.280206e-08 -3.2789095e-08 -1.7185737e-08 -380.70742 0 1585657 -380.70742 -380.70742 -4.8311962e-10 3.3819851e-09 -3.000589e-09 -1.830755e-09 -380.70742 0 Loop time of 0.803038 on 1 procs for 677 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 = -380.70721604 -380.707419587 -380.707419587 Force two-norm initial, final = 0.47537 5.12987e-12 Force max component initial, final = 0.405732 2.95232e-12 Final line search alpha, max atom move = 1 2.95232e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68629 | 0.68629 | 0.68629 | 0.0 | 85.46 Neigh | 0.015335 | 0.015335 | 0.015335 | 0.0 | 1.91 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 2.98 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.11 Other | | 0.07647 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585657 -380.65504 -380.65504 319.22133 49.83682 495.70785 412.11932 -380.65504 0 1585700 -380.65551 -380.65551 15.745554 6.1704006 24.919571 16.146692 -380.65551 0 1585800 -380.65553 -380.65553 0.97761045 3.4477187 -0.39066787 -0.12421944 -380.65553 0 1585900 -380.65554 -380.65554 -0.52948355 1.2992713 -1.9258673 -0.96185473 -380.65554 0 1586000 -380.65554 -380.65554 -0.20735222 -0.76540379 0.99828006 -0.85493294 -380.65554 0 1586100 -380.65554 -380.65554 -0.021155255 0.017535919 -0.2389742 0.15797252 -380.65554 0 1586200 -380.65554 -380.65554 -0.00037841476 -0.0008251745 -0.00016047069 -0.00014959909 -380.65554 0 1586300 -380.65554 -380.65554 -1.0403501e-05 -8.4709793e-07 -1.4898125e-05 -1.546528e-05 -380.65554 0 1586400 -380.65554 -380.65554 -4.8078035e-08 -1.0965601e-07 -2.1486428e-09 -3.2429451e-08 -380.65554 0 1586456 -380.65554 -380.65554 -3.4377107e-08 -3.0780315e-08 -1.9436506e-08 -5.29145e-08 -380.65554 0 Loop time of 0.993294 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 = -380.655044767 -380.655536123 -380.655536123 Force two-norm initial, final = 0.568034 5.63629e-11 Force max component initial, final = 0.432641 4.61869e-11 Final line search alpha, max atom move = 1 4.61869e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83534 | 0.83534 | 0.83534 | 0.0 | 84.10 Neigh | 0.034 | 0.034 | 0.034 | 0.0 | 3.42 Comm | 0.029806 | 0.029806 | 0.029806 | 0.0 | 3.00 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.09299 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586456 -380.59107 -380.59107 376.88588 88.686259 471.63883 570.33255 -380.59107 0 1586500 -380.5921 -380.5921 9.464113 -15.431691 17.282381 26.541649 -380.5921 0 1586600 -380.59216 -380.59216 0.47985457 1.4592092 -1.134159 1.1145135 -380.59216 0 1586700 -380.59216 -380.59216 -0.018145869 -0.021882787 -0.024967368 -0.0075874509 -380.59216 0 1586800 -380.59216 -380.59216 0.0020672738 0.00016173635 0.0002862339 0.0057538512 -380.59216 0 1586900 -380.59216 -380.59216 -1.0249266e-06 -1.2850561e-06 -1.5035164e-06 -2.8620718e-07 -380.59216 0 1587000 -380.59216 -380.59216 -8.0757259e-08 -1.2728353e-07 -7.3092577e-08 -4.1895673e-08 -380.59216 0 1587033 -380.59216 -380.59216 -6.3029355e-10 -1.369364e-09 -1.1898774e-09 6.683608e-10 -380.59216 0 Loop time of 0.71902 on 1 procs for 577 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 = -380.591066461 -380.592155799 -380.592155799 Force two-norm initial, final = 0.658962 3.1463e-12 Force max component initial, final = 0.497881 1.19583e-12 Final line search alpha, max atom move = 1 1.19583e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59843 | 0.59843 | 0.59843 | 0.0 | 83.23 Neigh | 0.031459 | 0.031459 | 0.031459 | 0.0 | 4.38 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 3.02 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.09 Other | | 0.06655 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1587033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587033 -380.52451 -380.52451 270.85794 -163.97029 384.80533 591.73877 -380.52451 0 1587100 -380.52581 -380.52581 4.1453808 21.755055 -28.806701 19.487788 -380.52581 0 1587200 -380.52582 -380.52582 -1.7478227 -2.7498428 1.4145352 -3.9081604 -380.52582 0 1587300 -380.52582 -380.52582 0.0052603884 0.028302678 -0.0047675836 -0.0077539298 -380.52582 0 1587400 -380.52582 -380.52582 0.0013632976 0.00083561728 0.0019936635 0.001260612 -380.52582 0 1587500 -380.52582 -380.52582 7.5038202e-08 -3.0884004e-07 -7.990249e-07 1.3329795e-06 -380.52582 0 1587575 -380.52582 -380.52582 2.1390672e-09 2.7582298e-09 -4.0460573e-09 7.7050291e-09 -380.52582 0 Loop time of 0.675169 on 1 procs for 542 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 = -380.524505994 -380.525822004 -380.525822004 Force two-norm initial, final = 0.642765 2.64767e-11 Force max component initial, final = 0.516704 7.26569e-12 Final line search alpha, max atom move = 1 7.26569e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55787 | 0.55787 | 0.55787 | 0.0 | 82.63 Neigh | 0.034438 | 0.034438 | 0.034438 | 0.0 | 5.10 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 3.04 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.06157 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587575 -380.46078 -380.46078 101.86646 -465.12124 279.80107 490.91956 -380.46078 0 1587600 -380.46166 -380.46166 -47.623077 -90.573375 58.202996 -110.49885 -380.46166 0 1587700 -380.46177 -380.46177 -2.033851 -3.2916858 1.1821661 -3.9920332 -380.46177 0 1587800 -380.46177 -380.46177 -0.31936726 -0.54942222 -0.24062403 -0.16805552 -380.46177 0 1587900 -380.46177 -380.46177 -0.069821413 -0.020697537 -0.071918422 -0.11684828 -380.46177 0 1588000 -380.46177 -380.46177 -0.0089288923 -0.014527916 -0.04011186 0.027853099 -380.46177 0 1588100 -380.46177 -380.46177 -0.00045395334 0.001523847 -0.00090796904 -0.001977738 -380.46177 0 1588200 -380.46177 -380.46177 4.2336775e-07 5.8880971e-06 3.2664294e-06 -7.8844232e-06 -380.46177 0 1588300 -380.46177 -380.46177 -7.6393989e-07 -8.3017184e-07 -6.4327809e-07 -8.1836973e-07 -380.46177 0 1588400 -380.46177 -380.46177 4.9568046e-08 7.5693216e-08 3.4942472e-08 3.8068451e-08 -380.46177 0 1588458 -380.46177 -380.46177 -6.5460593e-09 -6.6958524e-09 -1.9243096e-09 -1.1018016e-08 -380.46177 0 Loop time of 1.08408 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.460776806 -380.461771324 -380.461771324 Force two-norm initial, final = 0.64565 1.20099e-11 Force max component initial, final = 0.428756 9.62106e-12 Final line search alpha, max atom move = 1 9.62106e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89604 | 0.89604 | 0.89604 | 0.0 | 82.65 Neigh | 0.055174 | 0.055174 | 0.055174 | 0.0 | 5.09 Comm | 0.033074 | 0.033074 | 0.033074 | 0.0 | 3.05 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.10 Other | | 0.09855 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 90 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 : 1588458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588458 -380.40651 -380.40651 27.399971 -484.65529 186.88656 379.96865 -380.40651 0 1588500 -380.4071 -380.4071 3.6120806 7.4019468 12.222024 -8.7877291 -380.4071 0 1588600 -380.40713 -380.40713 -1.1813131 1.5664807 -3.9444373 -1.1659827 -380.40713 0 1588700 -380.40713 -380.40713 -0.54000584 -0.91843458 -1.3771945 0.67561158 -380.40713 0 1588800 -380.40713 -380.40713 -0.79203445 -0.45580005 -0.2509568 -1.6693465 -380.40713 0 1588900 -380.40713 -380.40713 0.0005548668 0.0057519792 0.0043578398 -0.0084452187 -380.40713 0 1589000 -380.40713 -380.40713 2.8133919e-05 4.4744717e-05 -1.5523777e-06 4.1209417e-05 -380.40713 0 1589100 -380.40713 -380.40713 1.3220581e-07 5.5295885e-07 -2.227625e-07 6.642107e-08 -380.40713 0 1589148 -380.40713 -380.40713 4.9406176e-08 3.1219836e-08 5.0618999e-08 6.6379692e-08 -380.40713 0 Loop time of 0.848881 on 1 procs for 690 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 = -380.406507826 -380.407131109 -380.407131109 Force two-norm initial, final = 0.566131 8.55212e-11 Force max component initial, final = 0.423325 5.79686e-11 Final line search alpha, max atom move = 1 5.79686e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70122 | 0.70122 | 0.70122 | 0.0 | 82.61 Neigh | 0.043647 | 0.043647 | 0.043647 | 0.0 | 5.14 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 3.05 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.07708 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589148 -380.37092 -380.37092 10.555454 -309.38402 92.988504 248.06188 -380.37092 0 1589200 -380.37116 -380.37116 22.686224 4.0425593 58.592379 5.423735 -380.37116 0 1589300 -380.37117 -380.37117 2.2783754 4.2337337 0.36642528 2.2349672 -380.37117 0 1589400 -380.37117 -380.37117 0.67338595 0.36174143 0.6017223 1.0566941 -380.37117 0 1589500 -380.37117 -380.37117 0.29287078 1.8902938 1.3912617 -2.4029432 -380.37117 0 1589600 -380.37117 -380.37117 -0.0085302819 -0.019794834 0.19169357 -0.19748958 -380.37117 0 1589700 -380.37117 -380.37117 -0.0010189482 -0.0069972439 0.011999101 -0.0080587016 -380.37117 0 1589800 -380.37117 -380.37117 -0.0021799073 -0.0047504357 0.0030827611 -0.0048720473 -380.37117 0 1589900 -380.37117 -380.37117 0.00022642109 0.00081996196 -0.00036754772 0.00022684902 -380.37117 0 1590000 -380.37117 -380.37117 1.0577327e-08 2.4839653e-08 4.60598e-08 -3.9167471e-08 -380.37117 0 1590028 -380.37117 -380.37117 -6.953798e-10 2.1066596e-09 -2.0010502e-08 1.5817703e-08 -380.37117 0 Loop time of 1.04666 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.370915955 -380.371173805 -380.371173805 Force two-norm initial, final = 0.358092 2.64195e-11 Force max component initial, final = 0.270247 1.74787e-11 Final line search alpha, max atom move = 1 1.74787e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89063 | 0.89063 | 0.89063 | 0.0 | 85.09 Neigh | 0.026977 | 0.026977 | 0.026977 | 0.0 | 2.58 Comm | 0.030712 | 0.030712 | 0.030712 | 0.0 | 2.93 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.10 Other | | 0.09713 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590028 -380.36035 -380.36035 -6.9546215 -78.914364 -10.347393 68.397892 -380.36035 0 1590100 -380.36038 -380.36038 5.4728244 0.68126961 4.5841669 11.153037 -380.36038 0 1590200 -380.36038 -380.36038 0.23570637 3.3792279 -1.3681664 -1.3039423 -380.36038 0 1590300 -380.36038 -380.36038 0.09871216 -0.3065297 0.46719414 0.13547204 -380.36038 0 1590400 -380.36038 -380.36038 -0.065792517 0.030119914 -0.14540968 -0.082087788 -380.36038 0 1590500 -380.36038 -380.36038 -0.0002920437 0.0016504273 -0.0015801485 -0.00094640983 -380.36038 0 1590600 -380.36038 -380.36038 -4.0859839e-06 1.9279673e-05 -9.3205875e-05 6.166825e-05 -380.36038 0 1590700 -380.36038 -380.36038 1.2337907e-07 1.0176406e-07 1.7954629e-07 8.8826857e-08 -380.36038 0 1590800 -380.36038 -380.36038 -1.0676345e-08 -4.3167796e-09 -1.7870009e-08 -9.8422449e-09 -380.36038 0 1590841 -380.36038 -380.36038 9.2763331e-09 3.7178637e-09 8.9839864e-09 1.5127149e-08 -380.36038 0 Loop time of 0.980981 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.360347045 -380.360384622 -380.360384622 Force two-norm initial, final = 0.0928329 1.63754e-11 Force max component initial, final = 0.0689338 1.32133e-11 Final line search alpha, max atom move = 1 1.32133e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84533 | 0.84533 | 0.84533 | 0.0 | 86.17 Neigh | 0.013449 | 0.013449 | 0.013449 | 0.0 | 1.37 Comm | 0.028387 | 0.028387 | 0.028387 | 0.0 | 2.89 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.10 Other | | 0.09267 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590841 -380.37575 -380.37575 -41.097045 148.32957 -118.86668 -152.75403 -380.37575 0 1590900 -380.37591 -380.37591 -4.9462872 -5.4066316 -3.3110438 -6.1211862 -380.37591 0 1591000 -380.37591 -380.37591 1.0116593 3.5299928 2.5651572 -3.0601721 -380.37591 0 1591100 -380.37592 -380.37592 -1.9151244 -0.41524887 -0.66092666 -4.6691977 -380.37592 0 1591200 -380.37592 -380.37592 -2.1746837 -1.8954046 -2.3102318 -2.3184148 -380.37592 0 1591300 -380.37592 -380.37592 0.00038599679 0.00032534942 0.0011621025 -0.00032946151 -380.37592 0 1591400 -380.37592 -380.37592 -3.7532796e-06 -1.0981221e-06 -1.1406327e-05 1.2446106e-06 -380.37592 0 1591500 -380.37592 -380.37592 5.3054633e-08 2.3621881e-08 4.5854068e-07 -3.2299867e-07 -380.37592 0 1591599 -380.37592 -380.37592 4.3953336e-09 -8.9416938e-09 1.9958743e-08 2.168952e-09 -380.37592 0 Loop time of 0.937967 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.37575472 -380.375915693 -380.375915693 Force two-norm initial, final = 0.21628 1.97063e-11 Force max component initial, final = 0.133435 1.74346e-11 Final line search alpha, max atom move = 1 1.74346e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79958 | 0.79958 | 0.79958 | 0.0 | 85.25 Neigh | 0.022607 | 0.022607 | 0.022607 | 0.0 | 2.41 Comm | 0.027291 | 0.027291 | 0.027291 | 0.0 | 2.91 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.08743 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591599 -380.41301 -380.41301 -91.797136 324.70999 -224.83411 -375.26728 -380.41301 0 1591600 -380.41309 -380.41309 134.76297 208.19649 64.547399 131.54502 -380.41309 0 1591700 -380.41361 -380.41361 -1.1316686 4.6779725 2.438631 -10.511609 -380.41361 0 1591800 -380.41362 -380.41362 4.8294603 2.4425908 7.0422573 5.0035328 -380.41362 0 1591900 -380.41362 -380.41362 2.2972829 1.7635827 3.3348504 1.7934156 -380.41362 0 1592000 -380.41362 -380.41362 -0.040045188 -0.24872606 0.048726077 0.079864419 -380.41362 0 1592100 -380.41362 -380.41362 -0.016382058 -0.0038277697 -0.012365808 -0.032952596 -380.41362 0 1592200 -380.41362 -380.41362 -7.3001457e-06 -3.1715417e-06 6.0087666e-08 -1.8788983e-05 -380.41362 0 1592283 -380.41362 -380.41362 6.7881327e-06 1.4261042e-05 -3.8727854e-06 9.9761414e-06 -380.41362 0 Loop time of 0.859429 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413009137 -380.413621132 -380.413621132 Force two-norm initial, final = 0.481123 2.00118e-08 Force max component initial, final = 0.327791 1.24529e-08 Final line search alpha, max atom move = 1 1.24529e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71044 | 0.71044 | 0.71044 | 0.0 | 82.66 Neigh | 0.044649 | 0.044649 | 0.044649 | 0.0 | 5.20 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 3.02 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.07742 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592283 -380.46527 -380.46527 -193.60917 321.34734 -330.87819 -571.29667 -380.46527 0 1592300 -380.46627 -380.46627 77.826406 11.211591 188.40827 33.859361 -380.46627 0 1592400 -380.46648 -380.46648 1.904402 1.6810659 3.5225946 0.5095456 -380.46648 0 1592500 -380.46648 -380.46648 -0.37504594 4.4519909 -1.6409765 -3.9361522 -380.46648 0 1592600 -380.46648 -380.46648 -0.050001227 -0.023956533 -0.15429015 0.028243 -380.46648 0 1592700 -380.46648 -380.46648 0.011741884 0.015798229 0.00084930425 0.018578119 -380.46648 0 1592800 -380.46648 -380.46648 3.3547422e-08 1.6490573e-07 2.2819626e-08 -8.7083087e-08 -380.46648 0 1592900 -380.46648 -380.46648 1.5673747e-08 7.8906744e-08 1.8024817e-08 -4.9910318e-08 -380.46648 0 1592959 -380.46648 -380.46648 -4.1503915e-10 -2.288335e-10 1.0709352e-10 -1.1233775e-09 -380.46648 0 Loop time of 0.848325 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465272394 -380.466477473 -380.466477473 Force two-norm initial, final = 0.649414 5.20389e-12 Force max component initial, final = 0.498973 1.24166e-12 Final line search alpha, max atom move = 1 1.24166e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71294 | 0.71294 | 0.71294 | 0.0 | 84.04 Neigh | 0.031312 | 0.031312 | 0.031312 | 0.0 | 3.69 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.07777 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 1592959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592959 -380.52689 -380.52689 -357.2943 81.937569 -444.99519 -708.82527 -380.52689 0 1593000 -380.5284 -380.5284 45.264677 -7.2632423 112.99401 30.063268 -380.5284 0 1593100 -380.52853 -380.52853 6.2749219 7.1880349 6.2431595 5.3935713 -380.52853 0 1593200 -380.52853 -380.52853 -0.75983739 0.29895707 0.54593988 -3.1244091 -380.52853 0 1593300 -380.52853 -380.52853 0.19691777 0.18254959 0.20880032 0.19940339 -380.52853 0 1593400 -380.52853 -380.52853 0.0088256269 0.01052399 0.053427884 -0.037474994 -380.52853 0 1593500 -380.52853 -380.52853 0.001345508 0.005382424 0.0014868716 -0.0028327717 -380.52853 0 1593600 -380.52853 -380.52853 0.0033011448 0.004754828 0.002311862 0.0028367444 -380.52853 0 1593700 -380.52853 -380.52853 -2.0846958e-05 0.00084081243 -0.0016779337 0.00077458043 -380.52853 0 1593800 -380.52853 -380.52853 1.1294514e-06 8.726439e-07 1.0018022e-06 1.5139082e-06 -380.52853 0 1593829 -380.52853 -380.52853 -2.3391911e-08 2.4211904e-08 -2.3191274e-08 -7.1196363e-08 -380.52853 0 Loop time of 1.06634 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526889213 -380.528528173 -380.528528173 Force two-norm initial, final = 0.745293 7.34009e-11 Force max component initial, final = 0.618992 6.21749e-11 Final line search alpha, max atom move = 1 6.21749e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89596 | 0.89596 | 0.89596 | 0.0 | 84.02 Neigh | 0.04126 | 0.04126 | 0.04126 | 0.0 | 3.87 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 2.96 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.09636 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593829 -380.59142 -380.59142 -417.9322 -56.746628 -536.69551 -660.35447 -380.59142 0 1593900 -380.59258 -380.59258 6.5300238 19.266241 8.8240392 -8.5002086 -380.59258 0 1594000 -380.59264 -380.59264 -2.2756189 -1.7488399 1.4771049 -6.5551216 -380.59264 0 1594100 -380.59265 -380.59265 0.97294375 0.01075874 0.6014803 2.3065922 -380.59265 0 1594200 -380.59265 -380.59265 1.5381788 0.80549917 2.1081829 1.7008542 -380.59265 0 1594300 -380.59265 -380.59265 0.021568801 -0.029760586 0.20228828 -0.1078213 -380.59265 0 1594400 -380.59265 -380.59265 0.00039424152 0.00067883783 0.0014101654 -0.00090627871 -380.59265 0 1594500 -380.59265 -380.59265 0.00014851598 0.00016407269 0.00016492593 0.00011654931 -380.59265 0 1594600 -380.59265 -380.59265 -1.8222145e-08 -4.4705672e-09 -3.5504202e-08 -1.4691667e-08 -380.59265 0 1594670 -380.59265 -380.59265 -1.4719396e-09 -3.2073377e-09 8.4703742e-09 -9.6788553e-09 -380.59265 0 Loop time of 1.10521 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591420208 -380.592646946 -380.592646946 Force two-norm initial, final = 0.753168 1.21502e-11 Force max component initial, final = 0.576516 8.44946e-12 Final line search alpha, max atom move = 1 8.44946e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88059 | 0.88059 | 0.88059 | 0.0 | 79.68 Neigh | 0.093282 | 0.093282 | 0.093282 | 0.0 | 8.44 Comm | 0.034734 | 0.034734 | 0.034734 | 0.0 | 3.14 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.09 Other | | 0.09542 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1594670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594670 -380.64609 -380.64609 -309.06487 83.482584 -565.21038 -445.46681 -380.64609 0 1594700 -380.64656 -380.64656 -1.9236403 -7.6119156 10.60046 -8.7594647 -380.64656 0 1594800 -380.6466 -380.6466 0.72757886 1.9507229 1.9420255 -1.7100118 -380.6466 0 1594900 -380.6466 -380.6466 -0.22515687 -3.0702785 0.41302707 1.9817809 -380.6466 0 1595000 -380.64661 -380.64661 -0.0040698613 0.1302916 0.7623911 -0.90489229 -380.64661 0 1595100 -380.64661 -380.64661 0.0018171028 0.017026712 -0.006057889 -0.0055175145 -380.64661 0 1595200 -380.64661 -380.64661 3.5087e-05 5.6240302e-05 8.5313607e-05 -3.6292908e-05 -380.64661 0 1595300 -380.64661 -380.64661 5.5890119e-07 5.9413958e-07 7.7109349e-07 3.114705e-07 -380.64661 0 1595400 -380.64661 -380.64661 -3.7779248e-09 -2.2249837e-09 -1.4924841e-08 5.8160501e-09 -380.64661 0 1595480 -380.64661 -380.64661 -3.187144e-11 -2.5973955e-09 2.2266505e-09 2.7513068e-10 -380.64661 0 Loop time of 0.999125 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.646093743 -380.646605375 -380.646605375 Force two-norm initial, final = 0.635832 3.65911e-12 Force max component initial, final = 0.493318 2.26611e-12 Final line search alpha, max atom move = 1 2.26611e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85178 | 0.85178 | 0.85178 | 0.0 | 85.25 Neigh | 0.0256 | 0.0256 | 0.0256 | 0.0 | 2.56 Comm | 0.029284 | 0.029284 | 0.029284 | 0.0 | 2.93 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.09 Other | | 0.09133 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595480 -380.67912 -380.67912 -150.80311 312.20106 -539.0431 -225.56729 -380.67912 0 1595500 -380.67933 -380.67933 61.537102 58.078147 50.419209 76.113951 -380.67933 0 1595600 -380.67935 -380.67935 5.4551125 7.0297128 1.6682817 7.6673431 -380.67935 0 1595700 -380.67935 -380.67935 -0.59885419 -3.2072077 2.5824531 -1.171808 -380.67935 0 1595800 -380.67935 -380.67935 0.75232096 1.3756203 0.53560466 0.34573794 -380.67935 0 1595900 -380.67935 -380.67935 0.023597805 0.0053712699 0.040588508 0.024833638 -380.67935 0 1596000 -380.67935 -380.67935 8.5201676e-05 5.3018211e-05 0.00011545455 8.7132269e-05 -380.67935 0 1596100 -380.67935 -380.67935 7.0040421e-07 7.7026122e-07 5.1017163e-07 8.2077979e-07 -380.67935 0 1596200 -380.67935 -380.67935 1.072955e-08 5.5862506e-08 -4.8952017e-10 -2.3184336e-08 -380.67935 0 1596243 -380.67935 -380.67935 -9.4746732e-09 -1.4549974e-08 1.8428117e-09 -1.5716858e-08 -380.67935 0 Loop time of 0.921675 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.679117186 -380.679351766 -380.679351766 Force two-norm initial, final = 0.578951 2.01164e-11 Force max component initial, final = 0.470389 1.37146e-11 Final line search alpha, max atom move = 1 1.37146e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79755 | 0.79755 | 0.79755 | 0.0 | 86.53 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 1.18 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 2.84 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.08597 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596243 -380.68486 -380.68486 15.615046 532.32834 -474.55917 -10.924041 -380.68486 0 1596300 -380.68505 -380.68505 -0.17541903 3.9704246 6.529371 -11.026053 -380.68505 0 1596400 -380.68505 -380.68505 1.2792824 0.49277473 1.1030007 2.2420719 -380.68505 0 1596500 -380.68505 -380.68505 0.10369682 0.39613055 -0.12833585 0.043295764 -380.68505 0 1596600 -380.68505 -380.68505 0.0018281755 -0.043244338 -0.0092875858 0.05801645 -380.68505 0 1596700 -380.68505 -380.68505 -0.0041772772 -0.0094408717 -0.0085490513 0.0054580914 -380.68505 0 1596800 -380.68505 -380.68505 -2.017842e-05 -2.3724714e-05 -1.7524984e-05 -1.9285562e-05 -380.68505 0 1596900 -380.68505 -380.68505 -4.1335442e-09 -2.4259678e-09 -4.6109424e-09 -5.3637225e-09 -380.68505 0 1597000 -380.68505 -380.68505 3.2214835e-09 -1.7741029e-09 -2.5778424e-09 1.4016396e-08 -380.68505 0 1597041 -380.68505 -380.68505 5.98616e-09 3.3427816e-09 8.0943333e-09 6.5213651e-09 -380.68505 0 Loop time of 0.970739 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.684856204 -380.685051661 -380.685051661 Force two-norm initial, final = 0.622472 1.14352e-11 Force max component initial, final = 0.464486 7.06553e-12 Final line search alpha, max atom move = 1 7.06553e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83795 | 0.83795 | 0.83795 | 0.0 | 86.32 Neigh | 0.013276 | 0.013276 | 0.013276 | 0.0 | 1.37 Comm | 0.027653 | 0.027653 | 0.027653 | 0.0 | 2.85 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.09 Other | | 0.09074 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597041 -380.66132 -380.66132 161.85531 676.23419 -390.63433 199.96607 -380.66132 0 1597100 -380.66161 -380.66161 -7.4298281 -3.0239133 -0.77626508 -18.489306 -380.66161 0 1597200 -380.66162 -380.66162 -0.018217591 0.19395792 -0.13535656 -0.11325414 -380.66162 0 1597243 -380.66162 -380.66162 -0.048751164 -0.042359776 -0.049694188 -0.054199528 -380.66162 0 Loop time of 0.265869 on 1 procs for 202 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 = -380.661321467 -380.661615895 -380.661615895 Force two-norm initial, final = 0.704022 7.96535e-05 Force max component initial, final = 0.590058 4.72954e-05 Final line search alpha, max atom move = 1 4.72954e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22052 | 0.22052 | 0.22052 | 0.0 | 82.94 Neigh | 0.012581 | 0.012581 | 0.012581 | 0.0 | 4.73 Comm | 0.0080569 | 0.0080569 | 0.0080569 | 0.0 | 3.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.09 Other | | 0.02443 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 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 : 1597243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597243 -380.60833 -380.60833 251.6019 682.16118 -308.19576 380.8403 -380.60833 0 1597300 -380.60882 -380.60882 -44.553866 -86.491197 -54.047119 6.8767189 -380.60882 0 1597400 -380.60883 -380.60883 1.0802092 2.1215736 1.1824887 -0.063434512 -380.60883 0 1597500 -380.60883 -380.60883 0.1108186 1.4216052 -1.0700885 -0.019060902 -380.60883 0 1597600 -380.60883 -380.60883 0.17941147 -0.2002271 0.7651696 -0.02670811 -380.60883 0 1597700 -380.60883 -380.60883 0.077364483 0.040457782 0.09851639 0.093119278 -380.60883 0 1597800 -380.60883 -380.60883 0.0026944449 0.0008414952 0.0027533588 0.0044884805 -380.60883 0 1597837 -380.60883 -380.60883 0.0003834269 -0.0015697483 0.011025678 -0.0083056491 -380.60883 0 Loop time of 0.736638 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.608329712 -380.608830014 -380.608830014 Force two-norm initial, final = 0.734933 1.23982e-05 Force max component initial, final = 0.595292 9.62663e-06 Final line search alpha, max atom move = 1 9.62663e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6274 | 0.6274 | 0.6274 | 0.0 | 85.17 Neigh | 0.018899 | 0.018899 | 0.018899 | 0.0 | 2.57 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 2.92 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.06806 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1597837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597837 -380.52682 -380.52682 271.74781 548.69239 -245.45396 512.005 -380.52682 0 1597900 -380.52759 -380.52759 -17.073998 -11.382051 -19.128563 -20.71138 -380.52759 0 1598000 -380.52762 -380.52762 -0.13818195 -0.38909201 0.72300649 -0.74846033 -380.52762 0 1598100 -380.52762 -380.52762 0.84042281 0.63825339 0.72979642 1.1532186 -380.52762 0 1598200 -380.52762 -380.52762 -0.032818027 -0.22238789 0.17116951 -0.047235706 -380.52762 0 1598300 -380.52762 -380.52762 -5.6966777e-05 -5.1644043e-05 -5.2550548e-05 -6.6705739e-05 -380.52762 0 1598400 -380.52762 -380.52762 7.4023052e-09 1.9923062e-07 -1.687838e-07 -8.2399042e-09 -380.52762 0 1598500 -380.52762 -380.52762 6.736259e-09 6.4274003e-09 1.6294059e-08 -2.5126822e-09 -380.52762 0 1598535 -380.52762 -380.52762 2.1615632e-09 3.8698238e-09 3.2669659e-09 -6.5210013e-10 -380.52762 0 Loop time of 0.887798 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526822354 -380.527619747 -380.527619747 Force two-norm initial, final = 0.693844 5.5759e-12 Force max component initial, final = 0.478899 3.37724e-12 Final line search alpha, max atom move = 1 3.37724e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72817 | 0.72817 | 0.72817 | 0.0 | 82.02 Neigh | 0.053791 | 0.053791 | 0.053791 | 0.0 | 6.06 Comm | 0.026831 | 0.026831 | 0.026831 | 0.0 | 3.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.07801 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598535 -380.41865 -380.41865 218.64599 294.29394 -224.5608 586.20483 -380.41865 0 1598600 -380.41973 -380.41973 -28.846797 -56.044648 -27.383285 -3.112457 -380.41973 0 1598700 -380.41977 -380.41977 -3.452374 -10.719252 -4.9709356 5.3330655 -380.41977 0 1598800 -380.41977 -380.41977 0.84349491 0.81238278 0.98331895 0.734783 -380.41977 0 1598900 -380.41977 -380.41977 -0.20758151 -0.90758935 0.28980549 -0.004960687 -380.41977 0 1599000 -380.41977 -380.41977 -0.025247169 -0.055261599 0.019864396 -0.040344304 -380.41977 0 1599100 -380.41977 -380.41977 -0.0035014956 -0.00086028325 -0.0046289517 -0.005015252 -380.41977 0 1599200 -380.41977 -380.41977 -3.4835905e-05 -4.5216943e-05 -1.9953758e-05 -3.9337016e-05 -380.41977 0 1599300 -380.41977 -380.41977 3.085878e-08 -2.7444699e-08 7.7830052e-08 4.2190987e-08 -380.41977 0 1599368 -380.41977 -380.41977 1.6421472e-08 3.5741677e-08 1.5434082e-08 -1.9113434e-09 -380.41977 0 Loop time of 1.08006 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.418649802 -380.419772863 -380.419772863 Force two-norm initial, final = 0.613778 3.45244e-11 Force max component initial, final = 0.511738 3.12027e-11 Final line search alpha, max atom move = 1 3.12027e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89583 | 0.89583 | 0.89583 | 0.0 | 82.94 Neigh | 0.053042 | 0.053042 | 0.053042 | 0.0 | 4.91 Comm | 0.032266 | 0.032266 | 0.032266 | 0.0 | 2.99 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.09 Other | | 0.09776 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 89 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 : 1599368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599368 -380.28641 -380.28641 136.15959 -5.4388035 -209.78398 623.70154 -380.28641 0 1599400 -380.28785 -380.28785 -17.281093 -20.878749 -14.505486 -16.459044 -380.28785 0 1599500 -380.28794 -380.28794 -1.0942025 -2.8559659 2.2881214 -2.714763 -380.28794 0 1599600 -380.28795 -380.28795 -0.7348941 -1.0647085 0.15890264 -1.2988764 -380.28795 0 1599700 -380.28795 -380.28795 -0.28940777 -0.20048885 -0.095408004 -0.57232645 -380.28795 0 1599800 -380.28795 -380.28795 0.0012873311 0.018477304 -0.018986951 0.0043716405 -380.28795 0 1599900 -380.28795 -380.28795 -2.3821264e-06 2.9373285e-05 -3.9675845e-05 3.1561813e-06 -380.28795 0 1599931 -380.28795 -380.28795 3.0212033e-06 3.6253549e-05 1.718628e-05 -4.4376219e-05 -380.28795 0 Loop time of 0.709384 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.286408138 -380.287945913 -380.287945913 Force two-norm initial, final = 0.587444 5.24527e-08 Force max component initial, final = 0.544564 3.87377e-08 Final line search alpha, max atom move = 1 3.87377e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59223 | 0.59223 | 0.59223 | 0.0 | 83.48 Neigh | 0.031056 | 0.031056 | 0.031056 | 0.0 | 4.38 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 3.00 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.06402 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1599931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599931 -380.1351 -380.1351 74.338581 -258.61403 -176.60878 658.23855 -380.1351 0 1600000 -380.13737 -380.13737 2.0991963 -5.9925258 5.2200662 7.0700483 -380.13737 0 1600100 -380.13741 -380.13741 -1.4890547 -2.1572496 -5.0150595 2.7051449 -380.13741 0 1600200 -380.13741 -380.13741 -0.44506901 0.48859548 -0.77876906 -1.0450335 -380.13741 0 1600300 -380.13741 -380.13741 -0.045885688 -0.026268415 -0.0400383 -0.071350348 -380.13741 0 1600400 -380.13741 -380.13741 -0.0035311487 -0.003532395 -0.0039613341 -0.0030997169 -380.13741 0 1600500 -380.13741 -380.13741 -7.5120109e-05 -0.00033155002 -0.00044335876 0.00054954845 -380.13741 0 1600600 -380.13741 -380.13741 6.7669208e-06 1.1753653e-06 -1.1651269e-05 3.0776666e-05 -380.13741 0 1600700 -380.13741 -380.13741 3.0172627e-09 2.7232805e-09 -2.0383868e-09 8.3668945e-09 -380.13741 0 1600800 -380.13741 -380.13741 -6.1982121e-09 -1.7443431e-09 1.1266781e-08 -2.8117074e-08 -380.13741 0 1600900 -380.13741 -380.13741 3.1240415e-11 -3.2252599e-09 1.2023853e-09 2.1165958e-09 -380.13741 0 1600911 -380.13741 -380.13741 -3.2441921e-09 -1.9318209e-09 -7.5315454e-10 -7.0476008e-09 -380.13741 0 Loop time of 1.21966 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.135103243 -380.137412046 -380.137412046 Force two-norm initial, final = 0.654091 7.96821e-12 Force max component initial, final = 0.574799 6.15251e-12 Final line search alpha, max atom move = 1 6.15251e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 84.32 Neigh | 0.042923 | 0.042923 | 0.042923 | 0.0 | 3.52 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 2.95 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.10 Other | | 0.111 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 75 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 : 1600911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600911 -379.97202 -379.97202 34.698275 -431.36867 -144.23812 679.70161 -379.97202 0 1601000 -379.97534 -379.97534 -2.6955811 2.5970756 0.64401497 -11.327834 -379.97534 0 1601100 -379.97536 -379.97536 -4.3980388 -5.9783213 -7.1178136 -0.097981603 -379.97536 0 1601200 -379.97536 -379.97536 -0.61208616 -1.0413531 -0.58243612 -0.21246931 -379.97536 0 1601300 -379.97536 -379.97536 0.61834991 0.39000072 0.61521441 0.84983461 -379.97536 0 1601400 -379.97536 -379.97536 0.00010281256 -0.00068902751 0.0011671738 -0.00016970865 -379.97536 0 1601500 -379.97536 -379.97536 1.0638341e-06 2.2522932e-06 1.5279985e-07 7.8640941e-07 -379.97536 0 1601600 -379.97536 -379.97536 2.7054253e-08 3.9829717e-08 1.0390533e-08 3.094251e-08 -379.97536 0 1601659 -379.97536 -379.97536 -9.4272622e-09 -1.0460856e-08 5.2355707e-09 -2.3056502e-08 -379.97536 0 Loop time of 0.967603 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 = -379.972020436 -379.975357852 -379.975357852 Force two-norm initial, final = 0.736596 2.61391e-11 Force max component initial, final = 0.593625 2.01304e-11 Final line search alpha, max atom move = 1 2.01304e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80003 | 0.80003 | 0.80003 | 0.0 | 82.68 Neigh | 0.050622 | 0.050622 | 0.050622 | 0.0 | 5.23 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 3.01 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.08665 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1601659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601659 -379.80615 -379.80615 47.105809 -435.50001 -97.925588 674.74303 -379.80615 0 1601700 -379.8101 -379.8101 -125.70502 -128.71873 -107.87865 -140.51768 -379.8101 0 1601800 -379.81034 -379.81034 -1.86678 -1.2399727 2.0363827 -6.39675 -379.81034 0 1601900 -379.81034 -379.81034 -3.5106377 -3.9887153 -3.97765 -2.5655478 -379.81034 0 1602000 -379.81034 -379.81034 -0.28978498 -0.28039571 -0.9088266 0.31986736 -379.81034 0 1602100 -379.81035 -379.81035 0.023650729 -0.069348496 -0.026609664 0.16691035 -379.81035 0 1602200 -379.81035 -379.81035 0.028927991 -0.11039718 -0.0058414456 0.2030226 -379.81035 0 1602300 -379.81035 -379.81035 0.0085865094 0.03604246 -0.03032501 0.020042078 -379.81035 0 1602400 -379.81035 -379.81035 1.3789208e-05 -0.0015140796 0.0020069814 -0.00045153415 -379.81035 0 1602500 -379.81035 -379.81035 1.6054021e-08 -3.7896011e-09 1.0446437e-07 -5.2512703e-08 -379.81035 0 1602511 -379.81035 -379.81035 -1.5714437e-07 1.9534879e-07 -3.0171978e-07 -3.6506211e-07 -379.81035 0 Loop time of 1.05738 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.80615459 -379.810345378 -379.810345378 Force two-norm initial, final = 0.734701 4.76367e-10 Force max component initial, final = 0.589397 3.18802e-10 Final line search alpha, max atom move = 1 3.18802e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.888 | 0.888 | 0.888 | 0.0 | 83.98 Neigh | 0.040495 | 0.040495 | 0.040495 | 0.0 | 3.83 Comm | 0.031324 | 0.031324 | 0.031324 | 0.0 | 2.96 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.09 Other | | 0.09639 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1602511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602511 -379.64672 -379.64672 83.811407 -344.78082 -54.885569 651.10061 -379.64672 0 1602600 -379.65131 -379.65131 17.689889 28.957505 -1.0727873 25.184949 -379.65131 0 1602700 -379.65135 -379.65135 2.8217825 4.8109588 6.306517 -2.6521284 -379.65135 0 1602800 -379.65136 -379.65136 0.77614238 -0.62104574 -0.53231703 3.4817899 -379.65136 0 1602900 -379.65136 -379.65136 0.49638352 2.1256275 0.09879387 -0.73527083 -379.65136 0 1603000 -379.65136 -379.65136 0.0020240177 0.0085639102 0.02059855 -0.023090407 -379.65136 0 1603100 -379.65136 -379.65136 0.00046729955 0.00051892008 0.00026085561 0.00062212296 -379.65136 0 1603200 -379.65136 -379.65136 1.4765748e-05 1.2349298e-05 2.1204922e-05 1.0743024e-05 -379.65136 0 1603281 -379.65136 -379.65136 3.7757598e-09 -1.5232461e-08 4.2476154e-08 -1.5916413e-08 -379.65136 0 Loop time of 1.0135 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.646718484 -379.651363156 -379.651363156 Force two-norm initial, final = 0.678395 8.25209e-11 Force max component initial, final = 0.568885 3.71204e-11 Final line search alpha, max atom move = 1 3.71204e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82598 | 0.82598 | 0.82598 | 0.0 | 81.50 Neigh | 0.065623 | 0.065623 | 0.065623 | 0.0 | 6.47 Comm | 0.031031 | 0.031031 | 0.031031 | 0.0 | 3.06 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.10 Other | | 0.08974 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1603281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603281 -379.50189 -379.50189 125.71419 -234.00558 -20.711722 631.85987 -379.50189 0 1603300 -379.50586 -379.50586 64.671644 -119.41394 513.70996 -200.28109 -379.50586 0 1603400 -379.50662 -379.50662 -4.0420571 3.1858297 19.511604 -34.823605 -379.50662 0 1603500 -379.50664 -379.50664 -7.8667514 -5.5993027 -9.4032981 -8.5976533 -379.50664 0 1603600 -379.50665 -379.50665 -0.15409253 -0.31252082 -0.24320145 0.093444674 -379.50665 0 1603700 -379.50665 -379.50665 -0.054892274 -0.084922768 0.27087428 -0.35062833 -379.50665 0 1603800 -379.50665 -379.50665 -0.020127617 0.0039559115 -0.068549531 0.0042107681 -379.50665 0 1603900 -379.50665 -379.50665 -0.0016769396 -0.0030437138 -0.00052580393 -0.001461301 -379.50665 0 1604000 -379.50665 -379.50665 -3.36677e-07 -3.1087762e-06 2.2899932e-06 -1.9124804e-07 -379.50665 0 1604100 -379.50665 -379.50665 1.0384812e-07 4.7503657e-08 -6.0315675e-08 3.2435639e-07 -379.50665 0 1604155 -379.50665 -379.50665 -1.0426383e-07 -1.2172196e-07 -4.9210851e-08 -1.4185867e-07 -379.50665 0 Loop time of 1.19157 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.501891683 -379.50664657 -379.50664657 Force two-norm initial, final = 0.623277 1.69276e-10 Force max component initial, final = 0.552256 1.23974e-10 Final line search alpha, max atom move = 1 1.23974e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91476 | 0.91476 | 0.91476 | 0.0 | 76.77 Neigh | 0.1373 | 0.1373 | 0.1373 | 0.0 | 11.52 Comm | 0.03914 | 0.03914 | 0.03914 | 0.0 | 3.28 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.08 Other | | 0.09917 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1604155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604155 -379.37859 -379.37859 156.53676 -149.71395 -8.8276052 628.15183 -379.37859 0 1604200 -379.38274 -379.38274 -10.936693 52.821943 -13.078605 -72.553418 -379.38274 0 1604300 -379.38314 -379.38314 -3.8811749 -7.5910156 -12.470639 8.4181298 -379.38314 0 1604400 -379.38317 -379.38317 -5.994902 -6.2191442 -9.6147308 -2.150831 -379.38317 0 1604500 -379.38317 -379.38317 -2.2061024 -3.6568793 -2.2167397 -0.74468812 -379.38317 0 1604600 -379.38318 -379.38318 -0.83421269 -1.297633 -1.028868 -0.17613706 -379.38318 0 1604700 -379.38318 -379.38318 0.00097569399 -0.020681595 -0.0091153007 0.032723978 -379.38318 0 1604800 -379.38318 -379.38318 0.00010508612 -0.00030261565 0.00020608933 0.00041178469 -379.38318 0 1604900 -379.38318 -379.38318 2.8202776e-08 -3.80612e-07 4.9751525e-07 -3.2294929e-08 -379.38318 0 1605000 -379.38318 -379.38318 -5.0523014e-10 8.8258765e-10 1.7124749e-09 -4.110753e-09 -379.38318 0 1605028 -379.38318 -379.38318 2.893201e-08 3.8194577e-09 2.4330986e-08 5.8645586e-08 -379.38318 0 Loop time of 1.17858 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.378593264 -379.383175118 -379.383175118 Force two-norm initial, final = 0.59434 5.6031e-11 Force max component initial, final = 0.549245 5.12755e-11 Final line search alpha, max atom move = 1 5.12755e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91749 | 0.91749 | 0.91749 | 0.0 | 77.85 Neigh | 0.12214 | 0.12214 | 0.12214 | 0.0 | 10.36 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 3.21 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.09 Other | | 0.0998 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 205 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605028 -379.28177 -379.28177 151.00365 -142.49446 -25.103978 620.60939 -379.28177 0 1605100 -379.28539 -379.28539 -34.35873 -29.743456 -81.783859 8.4511248 -379.28539 0 1605200 -379.28565 -379.28565 -3.5369573 -5.4402572 -8.7878309 3.6172161 -379.28565 0 1605300 -379.28568 -379.28568 0.73591722 -0.64913411 -1.3808681 4.2377539 -379.28568 0 1605400 -379.28568 -379.28568 -0.10128924 -0.046567943 -0.13036776 -0.12693202 -379.28568 0 1605432 -379.28568 -379.28568 0.099251938 0.14662062 0.063688763 0.087446435 -379.28568 0 Loop time of 0.607027 on 1 procs for 404 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 = -379.281771707 -379.285682197 -379.285682197 Force two-norm initial, final = 0.578397 0.000160714 Force max component initial, final = 0.542916 0.000128345 Final line search alpha, max atom move = 1 0.000128345 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42754 | 0.42754 | 0.42754 | 0.0 | 70.43 Neigh | 0.11072 | 0.11072 | 0.11072 | 0.0 | 18.24 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 3.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.04657 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1605432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605432 -379.21164 -379.21164 52.325594 -308.29759 -72.486288 537.76066 -379.21164 0 1605500 -379.21368 -379.21368 86.504431 24.541325 87.307595 147.66437 -379.21368 0 1605600 -379.21392 -379.21392 10.402509 23.079084 12.331618 -4.2031753 -379.21392 0 1605700 -379.21394 -379.21394 -0.83592924 -0.7833099 -0.83616943 -0.88830839 -379.21394 0 1605800 -379.21394 -379.21394 -0.035610727 -0.044638125 -0.032510593 -0.029683464 -379.21394 0 1605897 -379.21394 -379.21394 -0.00020868122 0.000560474 -0.0019003922 0.00071387456 -379.21394 0 Loop time of 0.708244 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.211635574 -379.213937342 -379.213937342 Force two-norm initial, final = 0.556187 2.66777e-06 Force max component initial, final = 0.470671 1.66381e-06 Final line search alpha, max atom move = 1 1.66381e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49775 | 0.49775 | 0.49775 | 0.0 | 70.28 Neigh | 0.12995 | 0.12995 | 0.12995 | 0.0 | 18.35 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 3.57 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.08 Other | | 0.05464 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1605897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605897 -379.16239 -379.16239 -77.124965 -501.00599 -112.06587 381.69697 -379.16239 0 1605900 -379.1625 -379.1625 4.1048163 62.58477 -33.695107 -16.575213 -379.1625 0 1606000 -379.16325 -379.16325 -12.822652 -17.54969 -9.5739549 -11.34431 -379.16325 0 1606100 -379.16326 -379.16326 2.422747 1.7165205 3.939992 1.6117286 -379.16326 0 1606200 -379.16327 -379.16327 2.7412908 2.9530845 4.1433718 1.1274162 -379.16327 0 1606300 -379.16327 -379.16327 1.0714459 0.7667001 1.1367868 1.3108507 -379.16327 0 1606400 -379.16327 -379.16327 0.029537009 0.030617678 0.032176393 0.025816957 -379.16327 0 1606404 -379.16327 -379.16327 0.00061473081 0.01089101 -0.024248986 0.015202168 -379.16327 0 Loop time of 0.661165 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.162386774 -379.163265792 -379.163265792 Force two-norm initial, final = 0.562621 2.69521e-05 Force max component initial, final = 0.438646 2.12326e-05 Final line search alpha, max atom move = 1 2.12326e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54058 | 0.54058 | 0.54058 | 0.0 | 81.76 Neigh | 0.040425 | 0.040425 | 0.040425 | 0.0 | 6.11 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 3.06 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05916 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606404 -379.1321 -379.1321 -81.626487 -394.368 -96.692801 246.18134 -379.1321 0 1606500 -379.13241 -379.13241 -0.43495474 -4.7148139 -2.4859227 5.8958724 -379.13241 0 1606600 -379.13241 -379.13241 0.91326468 2.483096 -0.24580809 0.50250613 -379.13241 0 1606700 -379.13241 -379.13241 -4.7049989 -5.8775739 -2.6004532 -5.6369697 -379.13241 0 1606800 -379.13241 -379.13241 -0.16294592 -0.058141532 -0.34329938 -0.08739686 -379.13241 0 1606900 -379.13241 -379.13241 -0.0012011406 0.0021333109 0.0013008169 -0.0070375497 -379.13241 0 1607000 -379.13241 -379.13241 -2.7904495e-06 -2.9649157e-05 4.4110549e-06 1.6866754e-05 -379.13241 0 1607100 -379.13241 -379.13241 -3.8296938e-09 4.4684442e-10 1.6885637e-08 -2.8821563e-08 -379.13241 0 1607200 -379.13241 -379.13241 -1.2422116e-08 -4.9483737e-09 -4.0189448e-08 7.8714719e-09 -379.13241 0 1607242 -379.13241 -379.13241 3.5287464e-10 -2.9058274e-09 -4.4263191e-09 8.3907704e-09 -379.13241 0 Loop time of 1.03516 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.132096982 -379.132412699 -379.132412699 Force two-norm initial, final = 0.416699 8.99517e-12 Force max component initial, final = 0.34532 7.34564e-12 Final line search alpha, max atom move = 1 7.34564e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87929 | 0.87929 | 0.87929 | 0.0 | 84.94 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 2.82 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 2.92 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.10 Other | | 0.09531 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607242 -379.12291 -379.12291 -19.79377 -114.48651 -43.686844 98.79204 -379.12291 0 1607300 -379.12297 -379.12297 -5.0231216 -0.1517399 -14.349692 -0.56793266 -379.12297 0 1607400 -379.12298 -379.12298 -0.84433841 -2.1451945 1.047083 -1.4349038 -379.12298 0 1607500 -379.12298 -379.12298 0.13258711 0.37717434 0.70248009 -0.68189308 -379.12298 0 1607600 -379.12298 -379.12298 -0.036494127 -0.028114293 -0.040459451 -0.040908637 -379.12298 0 1607700 -379.12298 -379.12298 0.00024824481 0.00026642418 0.00019837571 0.00027993453 -379.12298 0 1607800 -379.12298 -379.12298 -4.7935891e-09 1.21003e-08 -5.0947465e-08 2.4466398e-08 -379.12298 0 1607900 -379.12298 -379.12298 -5.751437e-09 -8.6443909e-09 3.2153744e-09 -1.1825295e-08 -379.12298 0 1607980 -379.12298 -379.12298 -4.4024086e-09 3.5884367e-09 -1.3833205e-08 -2.9624571e-09 -379.12298 0 Loop time of 0.88201 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.122907904 -379.122978915 -379.122978915 Force two-norm initial, final = 0.138463 1.30598e-11 Force max component initial, final = 0.100251 1.21135e-11 Final line search alpha, max atom move = 1 1.21135e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75336 | 0.75336 | 0.75336 | 0.0 | 85.41 Neigh | 0.02037 | 0.02037 | 0.02037 | 0.0 | 2.31 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 2.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.10 Other | | 0.08151 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1607980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607980 -379.1357 -379.1357 48.861431 203.86069 22.091233 -79.367632 -379.1357 0 1608000 -379.13576 -379.13576 -35.402089 -37.141939 -30.493582 -38.570746 -379.13576 0 1608100 -379.13577 -379.13577 -1.6916298 -4.3173029 -2.993702 2.2361154 -379.13577 0 1608200 -379.13578 -379.13578 -1.9544029 -5.4460078 -3.361139 2.943938 -379.13578 0 1608300 -379.13578 -379.13578 2.6082245 5.2379905 2.7645076 -0.17782468 -379.13578 0 1608400 -379.13578 -379.13578 -0.20619868 1.312872 -0.065898455 -1.8655696 -379.13578 0 1608500 -379.13578 -379.13578 0.0064273267 0.00018524521 0.0014259148 0.01767082 -379.13578 0 1608600 -379.13578 -379.13578 0.00018341271 -7.8695756e-06 0.00065871093 -0.00010060323 -379.13578 0 1608700 -379.13578 -379.13578 -0.00010316188 -0.00010174842 -9.7374053e-05 -0.00011036316 -379.13578 0 1608800 -379.13578 -379.13578 -8.6684391e-09 -3.146116e-08 -1.6607427e-08 2.206327e-08 -379.13578 0 1608860 -379.13578 -379.13578 1.9864095e-08 2.6174423e-08 2.0751416e-09 3.1342719e-08 -379.13578 0 Loop time of 1.05802 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.135704851 -379.135780566 -379.135780566 Force two-norm initial, final = 0.193009 3.59011e-11 Force max component initial, final = 0.178515 2.74485e-11 Final line search alpha, max atom move = 1 2.74485e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91815 | 0.91815 | 0.91815 | 0.0 | 86.78 Neigh | 0.008625 | 0.008625 | 0.008625 | 0.0 | 0.82 Comm | 0.030047 | 0.030047 | 0.030047 | 0.0 | 2.84 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.09 Other | | 0.1 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1608860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608860 -379.16965 -379.16965 79.063608 446.92094 74.541143 -284.27125 -379.16965 0 1608900 -379.17003 -379.17003 24.781558 8.4376982 -26.655883 92.562859 -379.17003 0 1609000 -379.17007 -379.17007 7.1585152 6.2474224 2.5946261 12.633497 -379.17007 0 1609100 -379.17007 -379.17007 4.568991 5.8488329 2.7368045 5.1213356 -379.17007 0 1609200 -379.17008 -379.17008 -1.1164187 -1.3736014 -0.58954131 -1.3861133 -379.17008 0 1609300 -379.17008 -379.17008 -0.00016996429 -0.00089258242 -0.0011429794 0.0015256689 -379.17008 0 1609400 -379.17008 -379.17008 -8.3142555e-05 -9.8616483e-05 -7.0156868e-05 -8.0654314e-05 -379.17008 0 1609500 -379.17008 -379.17008 -5.8999589e-07 -5.7473678e-06 7.7998173e-06 -3.8224371e-06 -379.17008 0 1609587 -379.17008 -379.17008 9.3200295e-09 2.8465093e-09 2.3968464e-08 1.1451157e-09 -379.17008 0 Loop time of 0.874071 on 1 procs for 727 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.169649224 -379.170076296 -379.170076296 Force two-norm initial, final = 0.469546 5.58557e-11 Force max component initial, final = 0.391361 2.09886e-11 Final line search alpha, max atom move = 1 2.09886e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74358 | 0.74358 | 0.74358 | 0.0 | 85.07 Neigh | 0.023571 | 0.023571 | 0.023571 | 0.0 | 2.70 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 2.93 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.09 Other | | 0.08033 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609587 -379.22386 -379.22386 17.241333 481.97941 90.242214 -520.49763 -379.22386 0 1609600 -379.22482 -379.22482 37.94237 63.178676 59.472762 -8.8243295 -379.22482 0 1609700 -379.22528 -379.22528 13.964688 16.545082 13.060159 12.288823 -379.22528 0 1609800 -379.22531 -379.22531 -5.3378189 -11.16652 3.3025617 -8.1494988 -379.22531 0 1609900 -379.22533 -379.22533 0.052088684 -1.3243302 -1.1646732 2.6452695 -379.22533 0 1610000 -379.22533 -379.22533 0.018972595 -0.054313855 -0.02115231 0.13238395 -379.22533 0 1610100 -379.22533 -379.22533 0.03350484 0.029368389 -0.00086062627 0.072006757 -379.22533 0 1610200 -379.22533 -379.22533 0.00058245851 -3.6260101e-05 -0.0012722963 0.0030559319 -379.22533 0 1610300 -379.22533 -379.22533 -4.0053543e-06 -2.4546755e-05 1.6643168e-05 -4.1124758e-06 -379.22533 0 1610400 -379.22533 -379.22533 1.7822373e-08 -1.8453176e-08 6.5530798e-08 6.3894959e-09 -379.22533 0 1610500 -379.22533 -379.22533 -2.7869405e-08 -2.0285087e-08 -4.2132179e-08 -2.1190951e-08 -379.22533 0 1610573 -379.22533 -379.22533 5.7786744e-10 4.4383608e-11 1.3114684e-09 3.777503e-10 -379.22533 0 Loop time of 1.25088 on 1 procs for 986 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.223857588 -379.225333849 -379.225333849 Force two-norm initial, final = 0.629848 2.45671e-12 Force max component initial, final = 0.455773 1.14818e-12 Final line search alpha, max atom move = 1 1.14818e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 81.46 Neigh | 0.080462 | 0.080462 | 0.080462 | 0.0 | 6.43 Comm | 0.038696 | 0.038696 | 0.038696 | 0.0 | 3.09 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.10 Other | | 0.1113 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1610573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610573 -379.3019 -379.3019 -173.2879 223.67687 56.795237 -800.3358 -379.3019 0 1610600 -379.30514 -379.30514 184.80072 29.767823 301.82342 222.81091 -379.30514 0 1610700 -379.30588 -379.30588 1.8799138 4.8516709 1.2131506 -0.42508021 -379.30588 0 1610800 -379.3059 -379.3059 -0.073567344 -0.18584931 -0.23987016 0.20501744 -379.3059 0 1610900 -379.3059 -379.3059 0.028284235 0.06886672 -0.27556036 0.29154634 -379.3059 0 1611000 -379.3059 -379.3059 0.31323987 0.38818511 0.27443535 0.27709914 -379.3059 0 1611100 -379.3059 -379.3059 0.00073249863 0.0011321951 0.00019821182 0.00086708899 -379.3059 0 1611170 -379.3059 -379.3059 4.3259709e-05 -0.00029938002 -3.7135014e-05 0.00046629416 -379.3059 0 Loop time of 0.773654 on 1 procs for 597 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 = -379.301902376 -379.305896777 -379.305896777 Force two-norm initial, final = 0.740222 4.89186e-07 Force max component initial, final = 0.700678 4.08306e-07 Final line search alpha, max atom move = 1 4.08306e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63133 | 0.63133 | 0.63133 | 0.0 | 81.60 Neigh | 0.046765 | 0.046765 | 0.046765 | 0.0 | 6.04 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 3.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.07028 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611170 -379.41241 -379.41241 -313.26453 24.784757 15.224698 -979.80304 -379.41241 0 1611200 -379.41729 -379.41729 -30.649777 -39.590763 -44.170351 -8.188215 -379.41729 0 1611300 -379.41853 -379.41853 -0.58093466 -2.09722 -1.4753932 1.8298092 -379.41853 0 1611400 -379.41854 -379.41854 -0.0040676303 -0.35891269 0.080181718 0.26652808 -379.41854 0 1611500 -379.41854 -379.41854 -0.001167707 0.0066412693 -0.0040754934 -0.0060688967 -379.41854 0 1611600 -379.41854 -379.41854 -0.0010927116 -0.00033442478 -0.0017677218 -0.0011759883 -379.41854 0 1611700 -379.41854 -379.41854 3.7065543e-08 -4.7658667e-06 4.0689346e-06 8.0812882e-07 -379.41854 0 1611772 -379.41854 -379.41854 -2.4039329e-09 2.1021197e-09 9.9463031e-10 -1.0308549e-08 -379.41854 0 Loop time of 0.764635 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.412410498 -379.418537865 -379.418537865 Force two-norm initial, final = 0.876686 1.34782e-11 Force max component initial, final = 0.857385 9.02148e-12 Final line search alpha, max atom move = 1 9.02148e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62057 | 0.62057 | 0.62057 | 0.0 | 81.16 Neigh | 0.050925 | 0.050925 | 0.050925 | 0.0 | 6.66 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 3.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.06827 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611772 -379.55582 -379.55582 -309.49179 48.889146 7.1607539 -984.52528 -379.55582 0 1611800 -379.56138 -379.56138 14.292553 47.074529 -81.34796 77.15109 -379.56138 0 1611900 -379.56189 -379.56189 3.024903 5.2288597 2.5003523 1.3454971 -379.56189 0 1612000 -379.5619 -379.5619 -0.9163792 -1.3189871 -2.185844 0.7556935 -379.5619 0 1612100 -379.5619 -379.5619 0.067990554 -0.083630738 0.42948878 -0.14188638 -379.5619 0 1612200 -379.5619 -379.5619 0.00065525838 0.00063251197 0.00088989239 0.0004433708 -379.5619 0 1612300 -379.5619 -379.5619 3.610653e-06 -2.4962852e-05 2.5663151e-05 1.013166e-05 -379.5619 0 1612400 -379.5619 -379.5619 9.5578321e-09 1.1522807e-08 -3.174676e-08 4.8897449e-08 -379.5619 0 1612500 -379.5619 -379.5619 2.1174686e-09 -2.8527685e-08 2.2787628e-08 1.2092463e-08 -379.5619 0 1612563 -379.5619 -379.5619 4.184208e-09 4.7707171e-09 4.5442739e-09 3.2376329e-09 -379.5619 0 Loop time of 0.974109 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.555815989 -379.561899231 -379.561899231 Force two-norm initial, final = 0.88752 7.40429e-12 Force max component initial, final = 0.861005 4.16975e-12 Final line search alpha, max atom move = 1 4.16975e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8097 | 0.8097 | 0.8097 | 0.0 | 83.12 Neigh | 0.043954 | 0.043954 | 0.043954 | 0.0 | 4.51 Comm | 0.029909 | 0.029909 | 0.029909 | 0.0 | 3.07 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.08947 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612563 -379.72223 -379.72223 -231.29492 183.48937 23.421028 -900.79515 -379.72223 0 1612600 -379.72715 -379.72715 -4.7176409 21.153658 -3.7654823 -31.541099 -379.72715 0 1612700 -379.72743 -379.72743 0.88558709 8.9479618 -0.086706532 -6.204494 -379.72743 0 1612800 -379.72743 -379.72743 -2.3607354 0.59607824 -2.8651248 -4.8131597 -379.72743 0 1612900 -379.72744 -379.72744 1.6835445 2.1475343 1.6789918 1.2241073 -379.72744 0 1613000 -379.72744 -379.72744 0.072419417 0.032742887 0.034382786 0.15013258 -379.72744 0 1613100 -379.72744 -379.72744 -0.02643235 -0.013596535 -0.03647307 -0.029227446 -379.72744 0 1613200 -379.72744 -379.72744 0.00017392846 0.00020654549 0.00017702359 0.0001382163 -379.72744 0 1613300 -379.72744 -379.72744 2.8372785e-08 1.0103226e-06 -5.1303149e-07 -4.1217272e-07 -379.72744 0 1613400 -379.72744 -379.72744 -1.6982834e-08 -1.4522697e-08 -2.59647e-08 -1.0461105e-08 -379.72744 0 1613416 -379.72744 -379.72744 7.0332482e-09 8.3716113e-09 1.3531499e-08 -8.0336603e-10 -379.72744 0 Loop time of 0.950388 on 1 procs for 853 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 = -379.722234965 -379.72743577 -379.72743577 Force two-norm initial, final = 0.833803 1.78222e-11 Force max component initial, final = 0.787403 1.18249e-11 Final line search alpha, max atom move = 1 1.18249e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77662 | 0.77662 | 0.77662 | 0.0 | 81.72 Neigh | 0.062124 | 0.062124 | 0.062124 | 0.0 | 6.54 Comm | 0.029201 | 0.029201 | 0.029201 | 0.0 | 3.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.0814 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1613416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613416 -379.89952 -379.89952 -141.30922 338.07822 52.073952 -814.07983 -379.89952 0 1613500 -379.90381 -379.90381 14.705176 28.514656 5.9776827 9.6231895 -379.90381 0 1613600 -379.90387 -379.90387 -2.6566879 -3.2256756 -3.5222712 -1.2221169 -379.90387 0 1613700 -379.90387 -379.90387 -0.96840813 -1.5162627 -1.8277227 0.43876105 -379.90387 0 1613800 -379.90387 -379.90387 0.17514167 0.22660572 0.057324661 0.24149464 -379.90387 0 1613900 -379.90387 -379.90387 0.010788782 0.040529407 0.0012981502 -0.0094612121 -379.90387 0 1614000 -379.90387 -379.90387 0.00060455874 0.00082418395 0.00056628898 0.0004232033 -379.90387 0 1614100 -379.90387 -379.90387 0.00063988611 -2.057481e-05 0.0015353722 0.00040486095 -379.90387 0 1614200 -379.90387 -379.90387 -8.2061891e-09 8.7540052e-09 1.369493e-08 -4.7067502e-08 -379.90387 0 1614300 -379.90387 -379.90387 -7.7866114e-09 -1.2292802e-08 -7.3948437e-09 -3.6721881e-09 -379.90387 0 1614321 -379.90387 -379.90387 -1.493078e-09 -4.8837879e-10 -4.2924559e-09 3.0160078e-10 -379.90387 0 Loop time of 0.911308 on 1 procs for 905 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 = -379.899517863 -379.90386922 -379.90386922 Force two-norm initial, final = 0.802097 4.9808e-12 Force max component initial, final = 0.711381 3.75053e-12 Final line search alpha, max atom move = 1 3.75053e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76875 | 0.76875 | 0.76875 | 0.0 | 84.36 Neigh | 0.033894 | 0.033894 | 0.033894 | 0.0 | 3.72 Comm | 0.027551 | 0.027551 | 0.027551 | 0.0 | 3.02 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.10 Other | | 0.08004 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614321 -380.07608 -380.07608 -90.014895 439.75689 80.952908 -790.75448 -380.07608 0 1614400 -380.07988 -380.07988 -13.673392 -48.229062 -19.804261 27.013147 -380.07988 0 1614500 -380.07989 -380.07989 -2.3194072 -3.1546126 -1.505691 -2.2979182 -380.07989 0 1614600 -380.07989 -380.07989 0.52427765 1.4192508 0.12163546 0.031946692 -380.07989 0 1614700 -380.07989 -380.07989 -0.28049633 -0.26407658 -0.26830992 -0.30910249 -380.07989 0 1614800 -380.07989 -380.07989 -0.01242348 -0.016055992 -0.017746767 -0.0034676814 -380.07989 0 1614900 -380.07989 -380.07989 0.00063950483 -0.0015649663 0.0060059538 -0.0025224731 -380.07989 0 1615000 -380.07989 -380.07989 2.5420383e-05 2.8881359e-05 -2.491102e-05 7.229081e-05 -380.07989 0 1615100 -380.07989 -380.07989 3.6829293e-07 3.6011575e-07 4.1545537e-07 3.2930769e-07 -380.07989 0 1615200 -380.07989 -380.07989 7.2691389e-09 8.7864108e-09 7.3881887e-09 5.6328172e-09 -380.07989 0 1615256 -380.07989 -380.07989 -1.7509975e-09 -2.4621282e-09 -9.882863e-10 -1.802578e-09 -380.07989 0 Loop time of 0.90863 on 1 procs for 935 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 = -380.07608265 -380.079887061 -380.079887061 Force two-norm initial, final = 0.820589 3.13899e-12 Force max component initial, final = 0.690876 2.15012e-12 Final line search alpha, max atom move = 1 2.15012e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7753 | 0.7753 | 0.7753 | 0.0 | 85.33 Neigh | 0.025251 | 0.025251 | 0.025251 | 0.0 | 2.78 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 3.05 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.07934 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1615256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615256 -380.24265 -380.24265 -117.18156 405.6694 102.71125 -859.92533 -380.24265 0 1615300 -380.24606 -380.24606 4.0861763 9.9013637 -7.416592 9.7737572 -380.24606 0 1615400 -380.24617 -380.24617 -8.4031831 -9.5668328 -4.6155991 -11.027117 -380.24617 0 1615500 -380.24618 -380.24618 1.2957033 2.29887 1.0102155 0.57802432 -380.24618 0 1615600 -380.24618 -380.24618 0.16224337 -0.51918256 -0.41288222 1.4187949 -380.24618 0 1615700 -380.24618 -380.24618 -0.0015788292 0.0069404078 0.093251357 -0.10492825 -380.24618 0 1615784 -380.24618 -380.24618 4.9306489e-05 0.0014077979 -0.0002742228 -0.00098565562 -380.24618 0 Loop time of 0.578458 on 1 procs for 528 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.242650171 -380.24617743 -380.24617743 Force two-norm initial, final = 0.857771 1.60388e-06 Force max component initial, final = 0.751231 1.22927e-06 Final line search alpha, max atom move = 1 1.22927e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46219 | 0.46219 | 0.46219 | 0.0 | 79.90 Neigh | 0.047153 | 0.047153 | 0.047153 | 0.0 | 8.15 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 3.17 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.05014 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615784 -380.39259 -380.39259 -191.78263 203.26729 114.35279 -892.96798 -380.39259 0 1615800 -380.39505 -380.39505 250.9629 151.08674 408.8083 192.99366 -380.39505 0 1615900 -380.39548 -380.39548 -4.999771 -6.0366914 -9.2017845 0.23916275 -380.39548 0 1616000 -380.39548 -380.39548 -0.36545009 -3.8068627 -1.049175 3.7596874 -380.39548 0 1616100 -380.39548 -380.39548 -0.040879844 0.0045631975 -0.026995512 -0.10020722 -380.39548 0 1616200 -380.39548 -380.39548 -0.00019434589 -0.0014438988 -0.0011742153 0.0020350764 -380.39548 0 1616300 -380.39548 -380.39548 -8.9906365e-05 -0.00017364558 2.2321834e-05 -0.00011839535 -380.39548 0 1616400 -380.39548 -380.39548 3.1152308e-09 -1.1079877e-07 -7.6168115e-08 1.9631257e-07 -380.39548 0 1616500 -380.39548 -380.39548 -6.4596951e-09 -2.8490814e-08 1.8746503e-08 -9.6347749e-09 -380.39548 0 1616567 -380.39548 -380.39548 1.3070843e-08 -3.9999088e-09 2.1934501e-08 2.1277937e-08 -380.39548 0 Loop time of 0.831892 on 1 procs for 783 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 = -380.392591202 -380.39548037 -380.39548037 Force two-norm initial, final = 0.823968 2.71716e-11 Force max component initial, final = 0.780016 1.91562e-11 Final line search alpha, max atom move = 1 1.91562e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66643 | 0.66643 | 0.66643 | 0.0 | 80.11 Neigh | 0.069231 | 0.069231 | 0.069231 | 0.0 | 8.32 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 3.15 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.06918 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616567 -380.51935 -380.51935 -241.04281 -51.223441 136.27417 -808.17917 -380.51935 0 1616600 -380.52118 -380.52118 4.9792561 34.299424 24.315183 -43.676838 -380.52118 0 1616700 -380.52134 -380.52134 -0.94758202 -3.6955985 -8.0584005 8.9112529 -380.52134 0 1616800 -380.52134 -380.52134 -0.38846684 0.30688809 1.6814466 -3.1537351 -380.52134 0 1616900 -380.52134 -380.52134 -0.19988074 -0.11866846 -0.65789349 0.17691974 -380.52134 0 1617000 -380.52134 -380.52134 0.029648903 0.032926179 0.031279128 0.024741404 -380.52134 0 1617100 -380.52134 -380.52134 9.1479865e-05 6.9294242e-05 7.8426102e-05 0.00012671925 -380.52134 0 1617200 -380.52134 -380.52134 6.1351814e-08 -6.6274076e-08 7.8924797e-08 1.7140472e-07 -380.52134 0 1617300 -380.52134 -380.52134 9.0613291e-10 6.666129e-10 1.1497258e-10 1.9368133e-09 -380.52134 0 1617307 -380.52134 -380.52134 -2.5367197e-09 -1.0534758e-09 -2.7737976e-10 -6.2793034e-09 -380.52134 0 Loop time of 0.739184 on 1 procs for 740 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.519353286 -380.521341568 -380.521341568 Force two-norm initial, final = 0.730108 5.88779e-12 Force max component initial, final = 0.705856 5.48551e-12 Final line search alpha, max atom move = 1 5.48551e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61211 | 0.61211 | 0.61211 | 0.0 | 82.81 Neigh | 0.039211 | 0.039211 | 0.039211 | 0.0 | 5.30 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 3.11 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.09 Other | | 0.06403 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1617307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617307 -380.61821 -380.61821 -295.11084 -339.06709 138.78523 -685.05066 -380.61821 0 1617400 -380.6195 -380.6195 19.355615 17.134501 21.487739 19.444604 -380.6195 0 1617500 -380.61955 -380.61955 -1.2570536 -0.75330992 -1.4310972 -1.5867536 -380.61955 0 1617600 -380.61956 -380.61956 -0.26977028 -0.58408869 -0.20428758 -0.020934565 -380.61956 0 1617700 -380.61956 -380.61956 -0.0058889472 -0.017444438 -0.015283437 0.015061033 -380.61956 0 1617800 -380.61956 -380.61956 -2.347719e-07 8.6074992e-06 3.0679655e-06 -1.237978e-05 -380.61956 0 1617900 -380.61956 -380.61956 3.351998e-07 1.7540319e-07 5.1793579e-07 3.1226041e-07 -380.61956 0 1617919 -380.61956 -380.61956 1.1441141e-08 1.4690274e-08 9.1291895e-09 1.050396e-08 -380.61956 0 Loop time of 0.663376 on 1 procs for 612 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 = -380.618207568 -380.619555163 -380.619555163 Force two-norm initial, final = 0.687045 2.33542e-11 Force max component initial, final = 0.59822 1.28272e-11 Final line search alpha, max atom move = 1 1.28272e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5078 | 0.5078 | 0.5078 | 0.0 | 76.55 Neigh | 0.077387 | 0.077387 | 0.077387 | 0.0 | 11.67 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 3.61 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.09 Other | | 0.05352 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1617919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617919 -380.68864 -380.68864 -309.84777 -563.69975 158.17153 -524.01508 -380.68864 0 1618000 -380.68944 -380.68944 20.332354 23.572323 23.085714 14.339024 -380.68944 0 1618100 -380.68946 -380.68946 0.11286404 -1.1236141 -5.5711227 7.0333289 -380.68946 0 1618200 -380.68947 -380.68947 -3.9975046 -3.5853979 -5.5244734 -2.8826425 -380.68947 0 1618300 -380.68947 -380.68947 0.10080873 0.54593673 -0.74030802 0.4967975 -380.68947 0 1618400 -380.68947 -380.68947 0.028736587 -0.0025660977 0.080270281 0.0085055789 -380.68947 0 1618500 -380.68947 -380.68947 0.0010685217 0.0015754748 0.00082013974 0.00080995052 -380.68947 0 1618600 -380.68947 -380.68947 0.00013227128 0.00017570003 0.00014518879 7.5925012e-05 -380.68947 0 1618700 -380.68947 -380.68947 7.4441584e-09 5.7691133e-09 4.5214733e-08 -2.8651371e-08 -380.68947 0 1618770 -380.68947 -380.68947 -1.5456474e-08 -1.1660574e-08 -3.369928e-08 -1.0095666e-09 -380.68947 0 Loop time of 0.916023 on 1 procs for 851 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 = -380.688642982 -380.689466259 -380.689466259 Force two-norm initial, final = 0.690593 3.12634e-11 Force max component initial, final = 0.492151 2.94078e-11 Final line search alpha, max atom move = 1 2.94078e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72801 | 0.72801 | 0.72801 | 0.0 | 79.48 Neigh | 0.080664 | 0.080664 | 0.080664 | 0.0 | 8.81 Comm | 0.029478 | 0.029478 | 0.029478 | 0.0 | 3.22 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07689 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618770 -380.73147 -380.73147 -253.44966 -653.97502 223.69093 -330.06488 -380.73147 0 1618800 -380.73185 -380.73185 8.3999681 26.439996 18.781915 -20.022006 -380.73185 0 1618900 -380.73189 -380.73189 -0.40998123 2.2861177 5.5505346 -9.066596 -380.73189 0 1619000 -380.7319 -380.7319 -1.3439902 -1.3063015 -0.31443702 -2.4112321 -380.7319 0 1619100 -380.7319 -380.7319 0.47499895 -0.2163481 0.40346899 1.237876 -380.7319 0 1619200 -380.7319 -380.7319 -0.028983006 -0.029133724 -0.0054271241 -0.052388171 -380.7319 0 1619300 -380.7319 -380.7319 -0.00087985736 -0.0009572294 0.00032231017 -0.0020046529 -380.7319 0 1619400 -380.7319 -380.7319 -2.1583665e-06 -2.9965431e-06 9.275674e-06 -1.275423e-05 -380.7319 0 1619500 -380.7319 -380.7319 5.7808397e-09 4.78441e-09 1.611111e-08 -3.5530006e-09 -380.7319 0 1619553 -380.7319 -380.7319 7.9624938e-09 4.6691671e-09 4.4636671e-09 1.4754647e-08 -380.7319 0 Loop time of 0.81217 on 1 procs for 783 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 = -380.731471107 -380.731897591 -380.731897591 Force two-norm initial, final = 0.670326 1.85634e-11 Force max component initial, final = 0.570845 1.28782e-11 Final line search alpha, max atom move = 1 1.28782e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64731 | 0.64731 | 0.64731 | 0.0 | 79.70 Neigh | 0.07067 | 0.07067 | 0.07067 | 0.0 | 8.70 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.24 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.06694 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1619553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619553 -380.74797 -380.74797 -133.48354 -585.38268 309.9412 -125.00914 -380.74797 0 1619600 -380.74816 -380.74816 0.37694021 -9.0766977 6.0810286 4.1264898 -380.74816 0 1619700 -380.74817 -380.74817 -1.4164499 -0.2174773 1.692282 -5.7241544 -380.74817 0 1619800 -380.74818 -380.74818 -0.5838769 -0.56230502 -3.2427657 2.05344 -380.74818 0 1619900 -380.74818 -380.74818 1.0118921 1.6510848 1.0065711 0.37802038 -380.74818 0 1620000 -380.74818 -380.74818 0.000137724 0.00011591438 -0.00015499054 0.00045224817 -380.74818 0 1620100 -380.74818 -380.74818 -0.00015086649 -0.00023851914 -0.00012024495 -9.383539e-05 -380.74818 0 1620200 -380.74818 -380.74818 -7.5012723e-08 -2.986252e-08 -1.1626393e-08 -1.8354926e-07 -380.74818 0 1620300 -380.74818 -380.74818 8.8925592e-09 1.7649337e-08 7.5941146e-09 1.4342256e-09 -380.74818 0 1620400 -380.74818 -380.74818 -4.5033125e-09 1.135865e-09 -5.277048e-09 -9.3687545e-09 -380.74818 0 1620425 -380.74818 -380.74818 8.0001468e-10 1.1387341e-09 1.7517718e-09 -4.9046184e-10 -380.74818 0 Loop time of 0.823005 on 1 procs for 872 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 = -380.747973774 -380.74817593 -380.74817593 Force two-norm initial, final = 0.588675 2.11043e-12 Force max component initial, final = 0.510881 1.5282e-12 Final line search alpha, max atom move = 1 1.5282e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71262 | 0.71262 | 0.71262 | 0.0 | 86.59 Neigh | 0.010923 | 0.010923 | 0.010923 | 0.0 | 1.33 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 2.89 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.10 Other | | 0.07472 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1620425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620425 -380.73923 -380.73923 28.045387 -383.4153 397.5696 69.981863 -380.73923 0 1620500 -380.73936 -380.73936 1.6990088 8.1096306 -1.3082065 -1.7043976 -380.73936 0 1620600 -380.73936 -380.73936 -0.0092670054 0.14079393 0.42186303 -0.59045797 -380.73936 0 1620700 -380.73936 -380.73936 0.77808577 0.88793556 0.43552254 1.0107992 -380.73936 0 1620800 -380.73936 -380.73936 -0.062298714 -0.013344456 -0.19497349 0.021421801 -380.73936 0 1620900 -380.73936 -380.73936 -0.00042085113 -0.0003151206 -0.0015466943 0.0005992615 -380.73936 0 1621000 -380.73936 -380.73936 -1.6375608e-05 -9.8875908e-06 -2.1899208e-05 -1.7340024e-05 -380.73936 0 1621100 -380.73936 -380.73936 2.8518462e-09 -3.9753993e-08 -1.0832702e-08 5.9142234e-08 -380.73936 0 1621136 -380.73936 -380.73936 -3.158558e-09 -1.1192777e-09 -3.0231095e-09 -5.3332869e-09 -380.73936 0 Loop time of 0.688347 on 1 procs for 711 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 = -380.739229248 -380.739361115 -380.739361115 Force two-norm initial, final = 0.486033 6.73804e-12 Force max component initial, final = 0.346938 4.65403e-12 Final line search alpha, max atom move = 1 4.65403e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59795 | 0.59795 | 0.59795 | 0.0 | 86.87 Neigh | 0.0053594 | 0.0053594 | 0.0053594 | 0.0 | 0.78 Comm | 0.020491 | 0.020491 | 0.020491 | 0.0 | 2.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.06371 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1621136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621136 -380.76122 -380.76122 -136.3731 -73.431703 -167.93322 -167.75438 -380.76122 0 1621200 -380.76128 -380.76128 -3.4253247 -10.079639 -3.5767375 3.3804027 -380.76128 0 1621300 -380.76128 -380.76128 -0.60244495 0.45697248 1.0296781 -3.2939854 -380.76128 0 1621400 -380.76129 -380.76129 0.62240005 0.5220322 1.3156604 0.029507574 -380.76129 0 1621500 -380.76129 -380.76129 0.49629667 0.33848264 0.55857519 0.59183219 -380.76129 0 1621600 -380.76129 -380.76129 -0.011307614 -0.0015409423 -0.037507294 0.0051253928 -380.76129 0 1621700 -380.76129 -380.76129 -0.00063312793 -0.00023813549 0.00053262992 -0.0021938782 -380.76129 0 1621800 -380.76129 -380.76129 1.2841171e-05 1.7136088e-05 1.3137109e-05 8.2503163e-06 -380.76129 0 1621900 -380.76129 -380.76129 -1.1813084e-07 -1.7240368e-07 -1.7012445e-07 -1.1864376e-08 -380.76129 0 1621927 -380.76129 -380.76129 7.4505409e-09 1.0081692e-08 8.152367e-10 1.1454694e-08 -380.76129 0 Loop time of 0.805662 on 1 procs for 791 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 = -380.761222673 -380.761285067 -380.761285067 Force two-norm initial, final = 0.217763 1.38092e-11 Force max component initial, final = 0.146549 9.99566e-12 Final line search alpha, max atom move = 1 9.99566e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6908 | 0.6908 | 0.6908 | 0.0 | 85.74 Neigh | 0.015889 | 0.015889 | 0.015889 | 0.0 | 1.97 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.92 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.07451 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1621927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621927 -380.73014 -380.73014 211.21669 -109.16084 509.66824 233.14267 -380.73014 0 1622000 -380.73034 -380.73034 -12.463057 -9.1432404 -1.4381933 -26.807738 -380.73034 0 1622100 -380.73034 -380.73034 -1.0788594 -1.1086862 -1.1362438 -0.99164832 -380.73034 0 1622200 -380.73034 -380.73034 -0.060730846 -0.092234566 -0.16826623 0.078308262 -380.73034 0 1622300 -380.73034 -380.73034 -1.5432301 -1.2348753 -1.955845 -1.4389699 -380.73034 0 1622400 -380.73034 -380.73034 0.00087089427 -0.011907069 0.00066718072 0.013852571 -380.73034 0 1622500 -380.73034 -380.73034 3.2963141e-05 9.6172468e-05 0.00025737534 -0.00025465839 -380.73034 0 1622600 -380.73034 -380.73034 -1.7871307e-05 -1.339027e-05 -2.5615908e-05 -1.4607745e-05 -380.73034 0 1622700 -380.73034 -380.73034 2.3032269e-08 1.6952105e-08 2.6885093e-08 2.5259609e-08 -380.73034 0 1622712 -380.73034 -380.73034 1.9312105e-08 2.1931708e-08 1.5053654e-08 2.0950954e-08 -380.73034 0 Loop time of 0.760885 on 1 procs for 785 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 = -380.730139871 -380.730342006 -380.730342006 Force two-norm initial, final = 0.49923 3.29483e-11 Force max component initial, final = 0.444728 1.91438e-11 Final line search alpha, max atom move = 1 1.91438e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65795 | 0.65795 | 0.65795 | 0.0 | 86.47 Neigh | 0.011381 | 0.011381 | 0.011381 | 0.0 | 1.50 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 2.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.06826 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1622712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622712 -380.67927 -380.67927 344.98176 91.181711 542.74489 401.01867 -380.67927 0 1622800 -380.67974 -380.67974 -6.5012163 -4.6625736 -5.6092596 -9.2318156 -380.67974 0 1622900 -380.67975 -380.67975 0.012371144 -0.31222886 0.14752627 0.20181602 -380.67975 0 1623000 -380.67975 -380.67975 0.12794846 0.46743194 -0.0041350568 -0.0794515 -380.67975 0 1623100 -380.67975 -380.67975 0.00014740528 0.0037936429 0.0045556241 -0.0079070512 -380.67975 0 1623200 -380.67975 -380.67975 -1.061942e-05 7.2875859e-06 1.3980786e-05 -5.3126631e-05 -380.67975 0 1623300 -380.67975 -380.67975 -4.2935948e-09 7.4800124e-08 -1.0011136e-07 1.2430448e-08 -380.67975 0 1623369 -380.67975 -380.67975 5.957007e-09 9.1451502e-09 9.9965369e-09 -1.2706662e-09 -380.67975 0 Loop time of 0.651346 on 1 procs for 657 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 = -380.679271351 -380.679746857 -380.679746857 Force two-norm initial, final = 0.597463 1.32524e-11 Force max component initial, final = 0.473659 8.72415e-12 Final line search alpha, max atom move = 1 8.72415e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54808 | 0.54808 | 0.54808 | 0.0 | 84.15 Neigh | 0.026022 | 0.026022 | 0.026022 | 0.0 | 4.00 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 3.12 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05622 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623369 -380.61656 -380.61656 399.84209 130.54007 513.40868 555.57752 -380.61656 0 1623400 -380.61754 -380.61754 9.627847 4.6857998 32.662949 -8.4652084 -380.61754 0 1623500 -380.61761 -380.61761 -9.854095 -9.1427384 -4.7086341 -15.710913 -380.61761 0 1623600 -380.61762 -380.61762 2.9640484 2.877798 1.7817581 4.2325891 -380.61762 0 1623700 -380.61762 -380.61762 -0.01377833 0.080004638 0.049339947 -0.17067957 -380.61762 0 1623800 -380.61762 -380.61762 -0.00033642498 -0.00059588076 -0.0048597392 0.004446345 -380.61762 0 1623900 -380.61762 -380.61762 2.7168545e-05 2.5984741e-05 3.5673102e-05 1.9847794e-05 -380.61762 0 1624000 -380.61762 -380.61762 2.7694898e-08 -6.7903504e-08 2.372899e-07 -8.6301707e-08 -380.61762 0 1624100 -380.61762 -380.61762 1.7145472e-09 -7.3797642e-09 -1.3641471e-08 2.6164876e-08 -380.61762 0 1624200 -380.61762 -380.61762 1.1529979e-08 1.197265e-08 3.1188145e-09 1.9498472e-08 -380.61762 0 1624203 -380.61762 -380.61762 -1.0746551e-08 -2.6770062e-08 -2.7213164e-10 -5.1974597e-09 -380.61762 0 Loop time of 0.917331 on 1 procs for 834 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 = -380.616560301 -380.617618648 -380.617618648 Force two-norm initial, final = 0.677528 2.48074e-11 Force max component initial, final = 0.484974 2.33766e-11 Final line search alpha, max atom move = 1 2.33766e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73825 | 0.73825 | 0.73825 | 0.0 | 80.48 Neigh | 0.07053 | 0.07053 | 0.07053 | 0.0 | 7.69 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 3.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.09 Other | | 0.07857 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1624203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624203 -380.55113 -380.55113 274.8801 -160.93807 414.59058 570.98779 -380.55113 0 1624300 -380.55239 -380.55239 0.057409655 12.802672 -10.191718 -2.4387255 -380.55239 0 1624400 -380.5524 -380.5524 -1.8337206 -1.6855226 -2.0201357 -1.7955035 -380.5524 0 1624500 -380.5524 -380.5524 0.37312834 0.51533581 0.81455651 -0.21050731 -380.5524 0 1624600 -380.5524 -380.5524 0.043115568 -0.084750217 0.10226204 0.11183488 -380.5524 0 1624700 -380.5524 -380.5524 0.00010047532 0.00018299008 0.0010534991 -0.00093506319 -380.5524 0 1624788 -380.5524 -380.5524 -7.1153407e-08 -3.1851205e-06 -7.0065959e-06 9.9782562e-06 -380.5524 0 Loop time of 0.60848 on 1 procs for 585 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 = -380.551134157 -380.552397172 -380.552397172 Force two-norm initial, final = 0.641088 1.10436e-08 Force max component initial, final = 0.498569 8.71223e-09 Final line search alpha, max atom move = 1 8.71223e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50225 | 0.50225 | 0.50225 | 0.0 | 82.54 Neigh | 0.035433 | 0.035433 | 0.035433 | 0.0 | 5.82 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 3.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.05148 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624788 -380.48775 -380.48775 90.912707 -495.92664 299.08704 469.57772 -380.48775 0 1624800 -380.48848 -380.48848 -11.297786 -16.003689 -11.460411 -6.4292561 -380.48848 0 1624900 -380.48869 -380.48869 -0.12617059 12.38226 -3.8775689 -8.883203 -380.48869 0 1625000 -380.4887 -380.4887 0.67701102 2.5844762 -0.7059925 0.15254934 -380.4887 0 1625100 -380.4887 -380.4887 0.095440543 -0.14398146 0.17751411 0.25278898 -380.4887 0 1625200 -380.4887 -380.4887 0.025358603 0.032193502 0.027748669 0.016133639 -380.4887 0 1625300 -380.4887 -380.4887 5.4657592e-05 6.7191537e-05 4.6091921e-05 5.0689318e-05 -380.4887 0 1625400 -380.4887 -380.4887 1.0538492e-06 9.4388344e-07 1.2248601e-06 9.928039e-07 -380.4887 0 1625500 -380.4887 -380.4887 -1.3220849e-09 -2.3307798e-09 -8.801245e-09 7.1657703e-09 -380.4887 0 1625532 -380.4887 -380.4887 4.455975e-09 5.186706e-09 2.4788651e-09 5.7023539e-09 -380.4887 0 Loop time of 0.74497 on 1 procs for 744 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 = -380.487746069 -380.488695525 -380.488695525 Force two-norm initial, final = 0.656745 8.1266e-12 Force max component initial, final = 0.433119 4.97924e-12 Final line search alpha, max atom move = 1 4.97924e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.641 | 0.641 | 0.641 | 0.0 | 86.04 Neigh | 0.015198 | 0.015198 | 0.015198 | 0.0 | 2.04 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 2.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.10 Other | | 0.06619 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625532 -380.43343 -380.43343 23.809891 -499.38922 200.89261 369.92629 -380.43343 0 1625600 -380.43404 -380.43404 -15.214613 -16.219873 -23.884441 -5.5395246 -380.43404 0 1625700 -380.43405 -380.43405 -0.80044889 -0.86947199 -0.94926663 -0.58260806 -380.43405 0 1625800 -380.43405 -380.43405 -0.028336292 -0.024236293 -0.024050861 -0.036721721 -380.43405 0 1625900 -380.43405 -380.43405 -1.7827084e-05 -4.4139938e-05 0.00041555752 -0.00042489883 -380.43405 0 1626000 -380.43405 -380.43405 -2.5172193e-07 5.7487997e-07 -8.2427259e-07 -5.0577316e-07 -380.43405 0 1626100 -380.43405 -380.43405 1.0722913e-09 -6.8780927e-09 1.2532696e-08 -2.4377289e-09 -380.43405 0 1626122 -380.43405 -380.43405 7.6067331e-09 -7.6392411e-09 1.7479351e-08 1.2980089e-08 -380.43405 0 Loop time of 0.584399 on 1 procs for 590 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 = -380.433432558 -380.434050844 -380.434050844 Force two-norm initial, final = 0.57409 2.16153e-11 Force max component initial, final = 0.436184 1.52659e-11 Final line search alpha, max atom move = 1 1.52659e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49406 | 0.49406 | 0.49406 | 0.0 | 84.54 Neigh | 0.021623 | 0.021623 | 0.021623 | 0.0 | 3.70 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.05056 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626122 -380.39799 -380.39799 10.505566 -314.27858 99.485101 246.31018 -380.39799 0 1626200 -380.39825 -380.39825 -6.381685 -11.393881 -3.7865075 -3.9646667 -380.39825 0 1626300 -380.39825 -380.39825 0.30478793 -0.96679859 0.83107212 1.0500903 -380.39825 0 1626400 -380.39825 -380.39825 -0.16027919 -0.1766849 0.12055011 -0.42470279 -380.39825 0 1626500 -380.39825 -380.39825 0.17332054 0.22524062 0.13088912 0.16383186 -380.39825 0 1626600 -380.39825 -380.39825 0.0063577626 0.0052879175 0.0066363275 0.0071490428 -380.39825 0 1626700 -380.39825 -380.39825 8.594203e-07 1.1718077e-06 -2.1354758e-07 1.6200008e-06 -380.39825 0 1626800 -380.39825 -380.39825 2.1806697e-08 -7.0453204e-08 1.0912655e-07 2.6746749e-08 -380.39825 0 1626900 -380.39825 -380.39825 -2.6686615e-09 -3.0578149e-09 -3.0786139e-09 -1.8695557e-09 -380.39825 0 1626963 -380.39825 -380.39825 -7.0767685e-10 -2.6919333e-10 -7.35456e-10 -1.1183812e-09 -380.39825 0 Loop time of 0.849366 on 1 procs for 841 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 = -380.397987021 -380.398250878 -380.398250878 Force two-norm initial, final = 0.361613 1.50635e-12 Force max component initial, final = 0.274516 9.76755e-13 Final line search alpha, max atom move = 1 9.76755e-13 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7344 | 0.7344 | 0.7344 | 0.0 | 86.46 Neigh | 0.014884 | 0.014884 | 0.014884 | 0.0 | 1.75 Comm | 0.024699 | 0.024699 | 0.024699 | 0.0 | 2.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.09 Other | | 0.07443 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626963 -380.38795 -380.38795 -4.2384778 -77.046782 -11.766252 76.097601 -380.38795 0 1627000 -380.38798 -380.38798 -3.6887743 1.1713233 -7.7648142 -4.4728321 -380.38798 0 1627100 -380.38798 -380.38798 -1.8363263 -2.7332603 -2.8620832 0.086364446 -380.38798 0 1627200 -380.38799 -380.38799 0.30659049 0.52730088 0.35349731 0.038973264 -380.38799 0 1627300 -380.38799 -380.38799 0.30034034 -1.3477044 0.20731664 2.0414088 -380.38799 0 1627400 -380.38799 -380.38799 0.0059245369 -0.0012891603 0.0059688496 0.013093922 -380.38799 0 1627500 -380.38799 -380.38799 -0.0003195767 -0.00071314135 0.0010230417 -0.0012686304 -380.38799 0 1627600 -380.38799 -380.38799 -0.00084354531 -0.00085809784 0.0011619394 -0.0028344775 -380.38799 0 1627700 -380.38799 -380.38799 -4.3619857e-05 -3.5751398e-05 -1.6675691e-05 -7.8432483e-05 -380.38799 0 1627788 -380.38799 -380.38799 -1.6238138e-08 -1.4674271e-08 -1.4810035e-08 -1.9230107e-08 -380.38799 0 Loop time of 0.805103 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387946372 -380.387985895 -380.387985895 Force two-norm initial, final = 0.096243 3.29532e-11 Force max component initial, final = 0.0673014 1.67969e-11 Final line search alpha, max atom move = 1 1.67969e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70293 | 0.70293 | 0.70293 | 0.0 | 87.31 Neigh | 0.0077381 | 0.0077381 | 0.0077381 | 0.0 | 0.96 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.82 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.10 Other | | 0.07081 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1627788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627788 -380.40422 -380.40422 -35.10295 156.81201 -127.19865 -134.9222 -380.40422 0 1627800 -380.40433 -380.40433 -13.743925 -13.749107 -13.085526 -14.397141 -380.40433 0 1627900 -380.40437 -380.40437 -0.096172725 10.101388 0.17410675 -10.564013 -380.40437 0 1628000 -380.40437 -380.40437 1.5181623 2.0855384 2.4057753 0.063173329 -380.40437 0 1628083 -380.40437 -380.40437 0.10016881 0.090697264 0.11630411 0.093505057 -380.40437 0 Loop time of 0.325875 on 1 procs for 295 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 = -380.40422174 -380.404370566 -380.404370566 Force two-norm initial, final = 0.215083 0.000173195 Force max component initial, final = 0.136978 0.000101595 Final line search alpha, max atom move = 1 0.000101595 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2689 | 0.2689 | 0.2689 | 0.0 | 82.52 Neigh | 0.019272 | 0.019272 | 0.019272 | 0.0 | 5.91 Comm | 0.0097034 | 0.0097034 | 0.0097034 | 0.0 | 2.98 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.09 Other | | 0.02764 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628083 -380.44239 -380.44239 -85.356129 341.04401 -239.13243 -357.97997 -380.44239 0 1628100 -380.44286 -380.44286 -39.374367 98.021974 -25.651756 -190.49332 -380.44286 0 1628200 -380.44297 -380.44297 -6.638908 -6.7961881 0.17170443 -13.29224 -380.44297 0 1628300 -380.44298 -380.44298 0.37893026 1.4913987 -0.97477508 0.62016713 -380.44298 0 1628400 -380.44298 -380.44298 -0.48150171 -1.7460194 -0.03932876 0.34084308 -380.44298 0 1628500 -380.44298 -380.44298 0.066494829 0.00131363 0.075793711 0.12237715 -380.44298 0 1628600 -380.44298 -380.44298 -0.0029440168 -0.0042597691 -0.0017521291 -0.0028201522 -380.44298 0 1628700 -380.44298 -380.44298 5.5929416e-06 -1.0034775e-05 2.9694055e-05 -2.8804554e-06 -380.44298 0 1628800 -380.44298 -380.44298 5.9745063e-08 1.7529432e-07 -8.254112e-08 8.6481985e-08 -380.44298 0 1628900 -380.44298 -380.44298 9.4630767e-08 8.4324603e-08 1.3617368e-07 6.339402e-08 -380.44298 0 1629000 -380.44298 -380.44298 -2.9431772e-10 4.1668853e-09 -6.6612618e-09 1.6114233e-09 -380.44298 0 1629016 -380.44298 -380.44298 4.5477184e-10 1.4847684e-09 1.6397709e-10 -2.8442998e-10 -380.44298 0 Loop time of 1.01638 on 1 procs for 933 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 = -380.442389105 -380.442982016 -380.442982016 Force two-norm initial, final = 0.484541 2.18457e-12 Force max component initial, final = 0.312687 1.29649e-12 Final line search alpha, max atom move = 1 1.29649e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82845 | 0.82845 | 0.82845 | 0.0 | 81.51 Neigh | 0.0699 | 0.0699 | 0.0699 | 0.0 | 6.88 Comm | 0.032927 | 0.032927 | 0.032927 | 0.0 | 3.24 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.08398 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629016 -380.49506 -380.49506 -190.38272 345.3249 -351.8647 -564.60838 -380.49506 0 1629100 -380.49623 -380.49623 -10.697738 -4.600901 -9.6427719 -17.849542 -380.49623 0 1629200 -380.49624 -380.49624 -0.70820745 -1.9519708 -1.6305615 1.45791 -380.49624 0 1629300 -380.49624 -380.49624 1.4277393 -0.15707783 3.3623196 1.0779762 -380.49624 0 1629400 -380.49625 -380.49625 -0.14345951 -0.18722344 -0.15448123 -0.088673858 -380.49625 0 1629500 -380.49625 -380.49625 0.032720566 0.03341258 0.028325334 0.036423784 -380.49625 0 1629600 -380.49625 -380.49625 -0.024947399 -0.014890733 -0.040127635 -0.01982383 -380.49625 0 1629700 -380.49625 -380.49625 0.020147759 0.025181991 0.026136909 0.0091243775 -380.49625 0 1629800 -380.49625 -380.49625 7.9487446e-08 8.1622161e-08 4.867636e-08 1.0816382e-07 -380.49625 0 1629870 -380.49625 -380.49625 -9.2627403e-09 -1.4304194e-08 -8.5478493e-09 -4.9361779e-09 -380.49625 0 Loop time of 0.871645 on 1 procs for 854 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 = -380.495062955 -380.496245031 -380.496245031 Force two-norm initial, final = 0.662095 1.93804e-11 Force max component initial, final = 0.493127 1.24879e-11 Final line search alpha, max atom move = 1 1.24879e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73174 | 0.73174 | 0.73174 | 0.0 | 83.95 Neigh | 0.039903 | 0.039903 | 0.039903 | 0.0 | 4.58 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 2.98 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.07307 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629870 -380.55631 -380.55631 -381.40364 60.83686 -479.21216 -725.83562 -380.55631 0 1629900 -380.55783 -380.55783 21.901512 -28.438 120.61916 -26.476624 -380.55783 0 1630000 -380.55798 -380.55798 4.3268111 0.88311595 0.21500648 11.882311 -380.55798 0 1630100 -380.55798 -380.55798 -1.1557009 -0.2566004 -0.87124898 -2.3392533 -380.55798 0 1630200 -380.55798 -380.55798 -0.47834309 -0.09262274 0.34532679 -1.6877333 -380.55798 0 1630300 -380.55798 -380.55798 -0.028749877 0.021425381 -0.014298148 -0.093376864 -380.55798 0 1630395 -380.55798 -380.55798 0.00046245464 -0.00011193384 -0.00029918395 0.0017984817 -380.55798 0 Loop time of 0.585207 on 1 procs for 525 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 = -380.556310237 -380.557982047 -380.557982047 Force two-norm initial, final = 0.771827 1.63723e-06 Force max component initial, final = 0.633842 1.57056e-06 Final line search alpha, max atom move = 1 1.57056e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46116 | 0.46116 | 0.46116 | 0.0 | 78.80 Neigh | 0.057701 | 0.057701 | 0.057701 | 0.0 | 9.86 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 3.21 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.09 Other | | 0.04693 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1630395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630395 -380.62022 -380.62022 -453.97314 -99.41981 -580.97887 -681.52072 -380.62022 0 1630400 -380.62103 -380.62103 28.506531 167.1918 -158.79499 77.122782 -380.62103 0 1630500 -380.62146 -380.62146 -1.5589956 19.290767 -2.2437574 -21.723996 -380.62146 0 1630600 -380.62147 -380.62147 3.9731832 4.4501871 2.3607331 5.1086293 -380.62147 0 1630700 -380.62147 -380.62147 -0.1397796 0.07832786 0.030250306 -0.52791696 -380.62147 0 1630800 -380.62147 -380.62147 0.34523268 0.38688082 0.49857314 0.15024406 -380.62147 0 1630900 -380.62147 -380.62147 -0.0011108043 -0.0061581661 0.0083852198 -0.0055594666 -380.62147 0 1631000 -380.62147 -380.62147 0.00082574384 0.0012121211 0.0005619201 0.00070319036 -380.62147 0 1631100 -380.62147 -380.62147 -1.8692826e-09 1.3478682e-08 -1.0454067e-07 8.5454144e-08 -380.62147 0 1631200 -380.62147 -380.62147 4.8719052e-09 2.6131686e-08 5.7363709e-08 -6.8879679e-08 -380.62147 0 1631300 -380.62147 -380.62147 2.1560669e-09 3.6776641e-09 3.2429293e-09 -4.5239261e-10 -380.62147 0 1631360 -380.62147 -380.62147 1.0854653e-09 -9.9675846e-10 9.7007466e-10 3.2830796e-09 -380.62147 0 Loop time of 0.971319 on 1 procs for 965 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 = -380.620215016 -380.621466536 -380.621466536 Force two-norm initial, final = 0.794704 3.3927e-12 Force max component initial, final = 0.594982 2.86593e-12 Final line search alpha, max atom move = 1 2.86593e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82768 | 0.82768 | 0.82768 | 0.0 | 85.21 Neigh | 0.032911 | 0.032911 | 0.032911 | 0.0 | 3.39 Comm | 0.028073 | 0.028073 | 0.028073 | 0.0 | 2.89 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.09 Other | | 0.08157 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1631360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631360 -380.67366 -380.67366 -341.82586 49.967147 -613.48745 -461.95728 -380.67366 0 1631400 -380.67415 -380.67415 -7.349726 -33.850711 -12.282286 24.083819 -380.67415 0 1631500 -380.67418 -380.67418 -6.9211357 -1.4035146 -15.2347 -4.1251929 -380.67418 0 1631600 -380.67418 -380.67418 3.9755658 3.4885521 5.9892131 2.4489322 -380.67418 0 1631700 -380.67418 -380.67418 -0.30190911 0.60469301 -0.92553564 -0.58488469 -380.67418 0 1631800 -380.67418 -380.67418 0.0082618379 -0.060752212 0.053696359 0.031841367 -380.67418 0 1631814 -380.67418 -380.67418 0.0036832578 -0.022181931 0.022608623 0.010623081 -380.67418 0 Loop time of 0.493131 on 1 procs for 454 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 = -380.673657239 -380.674184741 -380.674184741 Force two-norm initial, final = 0.674924 3.01128e-05 Force max component initial, final = 0.535431 1.97338e-05 Final line search alpha, max atom move = 1 1.97338e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39884 | 0.39884 | 0.39884 | 0.0 | 80.88 Neigh | 0.039701 | 0.039701 | 0.039701 | 0.0 | 8.05 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 3.07 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.08 Other | | 0.03895 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 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 : 1631814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631814 -380.70486 -380.70486 -177.88507 287.69683 -585.17717 -236.17488 -380.70486 0 1631900 -380.70511 -380.70511 -4.4831842 -5.7172426 -6.3555482 -1.3767618 -380.70511 0 1632000 -380.70511 -380.70511 -0.14902631 -2.7128301 -2.3882916 4.6540428 -380.70511 0 1632100 -380.70511 -380.70511 0.015234696 -1.427183 -1.991028 3.4639151 -380.70511 0 1632200 -380.70511 -380.70511 0.42821343 0.55212399 0.94029203 -0.20777574 -380.70511 0 1632300 -380.70511 -380.70511 0.00042095711 0.00044592852 0.000526504 0.00029043882 -380.70511 0 1632400 -380.70511 -380.70511 0.00041652298 0.00051921269 0.00035316878 0.00037718748 -380.70511 0 1632500 -380.70511 -380.70511 2.3723376e-06 2.1341177e-06 2.8582086e-06 2.1246865e-06 -380.70511 0 1632600 -380.70511 -380.70511 1.6196184e-08 2.7075323e-09 4.3831381e-08 2.0496391e-09 -380.70511 0 1632692 -380.70511 -380.70511 1.4610547e-09 8.3067209e-09 -8.0291047e-10 -3.1206464e-09 -380.70511 0 Loop time of 0.904466 on 1 procs for 878 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 = -380.704864793 -380.705113183 -380.705113183 Force two-norm initial, final = 0.605981 9.43024e-12 Force max component initial, final = 0.510615 7.24525e-12 Final line search alpha, max atom move = 1 7.24525e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79186 | 0.79186 | 0.79186 | 0.0 | 87.55 Neigh | 0.0064461 | 0.0064461 | 0.0064461 | 0.0 | 0.71 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 2.82 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.07961 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632692 -380.7082 -380.7082 -0.89412568 524.31303 -512.59182 -14.403585 -380.7082 0 1632700 -380.7084 -380.7084 -21.202741 -29.139789 -12.68256 -21.785874 -380.7084 0 1632800 -380.70841 -380.70841 2.283514 1.2718538 2.0787591 3.499929 -380.70841 0 1632900 -380.70841 -380.70841 -0.03274277 0.0022302361 -0.0095762224 -0.090882325 -380.70841 0 1633000 -380.70841 -380.70841 0.021256996 0.021563416 0.034757059 0.0074505115 -380.70841 0 1633100 -380.70841 -380.70841 8.6872222e-05 0.00018891749 0.00020264713 -0.00013094795 -380.70841 0 1633200 -380.70841 -380.70841 -1.1603124e-08 -1.2713e-08 -1.4415482e-08 -7.6808902e-09 -380.70841 0 1633211 -380.70841 -380.70841 -5.9981409e-09 -8.0232268e-09 -7.1107054e-09 -2.8604906e-09 -380.70841 0 Loop time of 0.522136 on 1 procs for 519 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 = -380.708200414 -380.708407289 -380.708407289 Force two-norm initial, final = 0.640017 1.30939e-11 Force max component initial, final = 0.457456 6.99731e-12 Final line search alpha, max atom move = 1 6.99731e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45517 | 0.45517 | 0.45517 | 0.0 | 87.17 Neigh | 0.0055413 | 0.0055413 | 0.0055413 | 0.0 | 1.06 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 2.86 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.10 Other | | 0.04588 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633211 -380.68147 -380.68147 156.65906 686.39498 -418.67039 202.25258 -380.68147 0 1633300 -380.68177 -380.68177 -2.6189248 -7.4817802 -1.1294666 0.75447237 -380.68177 0 1633400 -380.68177 -380.68177 4.3729574 4.4333785 2.6824924 6.0030012 -380.68177 0 1633500 -380.68177 -380.68177 0.039459458 -0.2685279 -0.052393736 0.43930001 -380.68177 0 1633600 -380.68177 -380.68177 0.072650747 0.068300565 0.081268762 0.068382914 -380.68177 0 1633700 -380.68177 -380.68177 0.0016259732 -0.0026774319 0.007497783 5.756863e-05 -380.68177 0 1633778 -380.68177 -380.68177 0.00047187455 -0.0014101034 0.0018722599 0.00095346721 -380.68177 0 Loop time of 0.548444 on 1 procs for 567 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 = -380.68146559 -380.681767931 -380.681767931 Force two-norm initial, final = 0.723865 3.1548e-06 Force max component initial, final = 0.598871 1.63434e-06 Final line search alpha, max atom move = 1 1.63434e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47622 | 0.47622 | 0.47622 | 0.0 | 86.83 Neigh | 0.0098016 | 0.0098016 | 0.0098016 | 0.0 | 1.79 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.04634 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 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 : 1633778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633778 -380.62413 -380.62413 254.96409 705.73318 -325.90207 385.06115 -380.62413 0 1633800 -380.62456 -380.62456 21.512637 25.64689 29.540751 9.3502719 -380.62456 0 1633900 -380.62461 -380.62461 2.8071381 2.8131312 3.3722522 2.236031 -380.62461 0 1634000 -380.62462 -380.62462 -3.0640628 -3.8957223 -3.0639082 -2.232558 -380.62462 0 1634100 -380.62462 -380.62462 -0.55773277 -0.59204373 -0.36187988 -0.7192747 -380.62462 0 1634200 -380.62462 -380.62462 0.0011737302 6.4774891e-05 0.0023017151 0.0011547007 -380.62462 0 1634300 -380.62462 -380.62462 5.6049932e-07 -5.7733764e-06 4.9598614e-06 2.495013e-06 -380.62462 0 1634400 -380.62462 -380.62462 4.1719409e-08 4.52727e-08 1.9782332e-08 6.0103194e-08 -380.62462 0 1634409 -380.62462 -380.62462 -6.0660187e-09 1.1679433e-08 3.1298858e-09 -3.3007375e-08 -380.62462 0 Loop time of 0.632305 on 1 procs for 631 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 = -380.624130275 -380.624616074 -380.624616074 Force two-norm initial, final = 0.758672 3.18839e-11 Force max component initial, final = 0.615804 2.88029e-11 Final line search alpha, max atom move = 1 2.88029e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53289 | 0.53289 | 0.53289 | 0.0 | 84.28 Neigh | 0.028199 | 0.028199 | 0.028199 | 0.0 | 4.46 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.95 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05189 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 59 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 : 1634409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634409 -380.53683 -380.53683 280.61986 582.97648 -250.79261 509.67572 -380.53683 0 1634500 -380.53756 -380.53756 9.5314137 11.340324 2.0443229 15.209595 -380.53756 0 1634600 -380.53756 -380.53756 -0.33643431 -0.37332478 0.18784732 -0.82382548 -380.53756 0 1634700 -380.53756 -380.53756 0.22008689 0.19694159 0.80767535 -0.34435626 -380.53756 0 1634800 -380.53756 -380.53756 0.024726771 0.099256522 -0.10404539 0.078969187 -380.53756 0 1634900 -380.53756 -380.53756 3.5697975e-05 -0.00017757796 7.5433423e-05 0.00020923846 -380.53756 0 1635000 -380.53756 -380.53756 -8.2834524e-06 -0.00019821084 4.2036079e-05 0.0001313244 -380.53756 0 1635100 -380.53756 -380.53756 -4.0349046e-07 -4.9374597e-07 -1.9748936e-06 1.2581681e-06 -380.53756 0 1635177 -380.53756 -380.53756 3.1369272e-08 6.652728e-08 -4.992729e-08 7.7507825e-08 -380.53756 0 Loop time of 0.8096 on 1 procs for 768 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 = -380.536827503 -380.537562764 -380.537562764 Force two-norm initial, final = 0.714358 1.03395e-10 Force max component initial, final = 0.508773 6.76431e-11 Final line search alpha, max atom move = 1 6.76431e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69023 | 0.69023 | 0.69023 | 0.0 | 85.26 Neigh | 0.022967 | 0.022967 | 0.022967 | 0.0 | 2.84 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.86 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.10 Other | | 0.07237 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635177 -380.4217 -380.4217 237.93975 340.69609 -211.22585 584.349 -380.4217 0 1635200 -380.42264 -380.42264 -69.594516 -63.329145 -48.639124 -96.815279 -380.42264 0 1635300 -380.42279 -380.42279 4.8032454 13.257167 0.84295175 0.30961756 -380.42279 0 1635400 -380.42279 -380.42279 0.17259606 0.082785189 0.045459816 0.38954317 -380.42279 0 1635500 -380.42279 -380.42279 0.0030689733 -0.0017078264 0.0019446484 0.0089700977 -380.42279 0 1635600 -380.42279 -380.42279 9.2617585e-07 -6.736114e-06 -4.5949984e-06 1.410964e-05 -380.42279 0 1635700 -380.42279 -380.42279 3.1896278e-09 8.8166418e-10 8.6108773e-09 7.6342053e-11 -380.42279 0 1635753 -380.42279 -380.42279 7.1240628e-10 -8.474562e-10 5.2151909e-09 -2.2305158e-09 -380.42279 0 Loop time of 0.6171 on 1 procs for 576 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 = -380.42170259 -380.422794828 -380.422794828 Force two-norm initial, final = 0.626735 5.67753e-12 Force max component initial, final = 0.510069 4.55413e-12 Final line search alpha, max atom move = 1 4.55413e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50874 | 0.50874 | 0.50874 | 0.0 | 82.44 Neigh | 0.037912 | 0.037912 | 0.037912 | 0.0 | 6.14 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 3.06 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.0509 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635753 -380.28205 -380.28205 137.99153 -5.3421543 -205.83699 625.15373 -380.28205 0 1635800 -380.28359 -380.28359 -18.034623 -17.732438 -46.590112 10.218682 -380.28359 0 1635900 -380.28368 -380.28368 0.33479404 1.0842308 0.0082493138 -0.088097963 -380.28368 0 1636000 -380.28368 -380.28368 -0.23458421 -0.072078017 -0.30124584 -0.33042877 -380.28368 0 1636100 -380.28368 -380.28368 -0.16592606 0.19302119 -0.71630591 0.025506554 -380.28368 0 1636200 -380.28368 -380.28368 0.0015561917 0.0012285206 0.0013917823 0.0020482722 -380.28368 0 1636300 -380.28368 -380.28368 5.1965597e-05 0.00012075307 0.00011480549 -7.9661764e-05 -380.28368 0 1636400 -380.28368 -380.28368 -3.3788119e-08 5.4429957e-08 2.3350697e-08 -1.7914501e-07 -380.28368 0 1636459 -380.28368 -380.28368 3.7628233e-07 3.8403316e-07 3.8888325e-07 3.5593057e-07 -380.28368 0 Loop time of 0.756354 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.282054989 -380.283676107 -380.283676107 Force two-norm initial, final = 0.588367 5.70195e-10 Force max component initial, final = 0.545785 3.39607e-10 Final line search alpha, max atom move = 1 3.39607e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62507 | 0.62507 | 0.62507 | 0.0 | 82.64 Neigh | 0.044326 | 0.044326 | 0.044326 | 0.0 | 5.86 Comm | 0.022472 | 0.022472 | 0.022472 | 0.0 | 2.97 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.0636 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 93 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 : 1636459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636459 -380.123 -380.123 57.338068 -310.59872 -184.16324 666.77617 -380.123 0 1636500 -380.12548 -380.12548 2.3852585 -4.2962072 -5.6832109 17.135194 -380.12548 0 1636600 -380.12558 -380.12558 -5.6647608 -4.351383 -2.4881247 -10.154775 -380.12558 0 1636700 -380.12559 -380.12559 2.6642628 4.6968716 3.0980185 0.19789814 -380.12559 0 1636800 -380.12559 -380.12559 0.98170205 0.42761772 -0.92182686 3.4393153 -380.12559 0 1636900 -380.12559 -380.12559 -0.09543193 -0.11015163 -0.12257894 -0.05356522 -380.12559 0 1636936 -380.12559 -380.12559 -0.00086395275 -0.0064439007 0.0039288091 -7.6766675e-05 -380.12559 0 Loop time of 0.530182 on 1 procs for 477 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 = -380.123002817 -380.125587707 -380.125587707 Force two-norm initial, final = 0.680749 7.07097e-06 Force max component initial, final = 0.582208 5.62901e-06 Final line search alpha, max atom move = 1 5.62901e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41155 | 0.41155 | 0.41155 | 0.0 | 77.62 Neigh | 0.060405 | 0.060405 | 0.060405 | 0.0 | 11.39 Comm | 0.017558 | 0.017558 | 0.017558 | 0.0 | 3.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.08 Other | | 0.04018 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1636936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636936 -379.95279 -379.95279 41.657706 -455.94363 -122.448 703.36475 -379.95279 0 1637000 -379.95653 -379.95653 13.164534 12.050209 14.450552 12.992841 -379.95653 0 1637100 -379.95668 -379.95668 -11.351252 -8.0798257 -14.786521 -11.187411 -379.95668 0 1637200 -379.95668 -379.95668 2.7821533 2.9819012 1.3182767 4.046282 -379.95668 0 1637300 -379.95668 -379.95668 0.047896493 -0.11652436 0.015569575 0.24464426 -379.95668 0 1637400 -379.95668 -379.95668 0.073186061 0.076380383 0.072028661 0.07114914 -379.95668 0 1637470 -379.95668 -379.95668 -0.0006876356 -0.0032498218 -0.00065322866 0.0018401437 -379.95668 0 Loop time of 0.601986 on 1 procs for 534 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 = -379.952790607 -379.956681076 -379.956681076 Force two-norm initial, final = 0.764149 3.8571e-06 Force max component initial, final = 0.614247 2.8398e-06 Final line search alpha, max atom move = 1 2.8398e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46866 | 0.46866 | 0.46866 | 0.0 | 77.85 Neigh | 0.064764 | 0.064764 | 0.064764 | 0.0 | 10.76 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 3.41 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.04735 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637470 -379.78224 -379.78224 84.061195 -419.74782 -38.665022 710.59643 -379.78224 0 1637500 -379.78683 -379.78683 2.2156359 41.640284 -78.021055 43.027679 -379.78683 0 1637600 -379.78724 -379.78724 -1.4705468 1.030345 -1.8868188 -3.5551666 -379.78724 0 1637700 -379.78724 -379.78724 0.56196966 1.2137247 1.6657034 -1.1935191 -379.78724 0 1637800 -379.78724 -379.78724 0.63164775 -0.19833187 0.66122439 1.4320507 -379.78724 0 1637900 -379.78724 -379.78724 -0.014267182 -0.006339477 0.0068917544 -0.043353825 -379.78724 0 1638000 -379.78724 -379.78724 0.0034427211 0.0035229138 0.0017748695 0.0050303799 -379.78724 0 1638100 -379.78724 -379.78724 -2.1549028e-05 1.1520591e-05 -8.7506643e-05 1.1338967e-05 -379.78724 0 1638200 -379.78724 -379.78724 -8.6568666e-08 -8.7813231e-08 -9.2213443e-08 -7.9679325e-08 -379.78724 0 1638271 -379.78724 -379.78724 -9.0941345e-09 -2.6205749e-10 -1.2444573e-08 -1.4575773e-08 -379.78724 0 Loop time of 0.821106 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.782235837 -379.787239681 -379.787239681 Force two-norm initial, final = 0.752934 1.89811e-11 Force max component initial, final = 0.620697 1.27288e-11 Final line search alpha, max atom move = 1 1.27288e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69562 | 0.69562 | 0.69562 | 0.0 | 84.72 Neigh | 0.032161 | 0.032161 | 0.032161 | 0.0 | 3.92 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 2.90 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.09 Other | | 0.06859 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1638271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638271 -379.62158 -379.62158 123.34071 -313.11971 -0.049195664 683.19105 -379.62158 0 1638300 -379.62614 -379.62614 29.187833 69.42716 20.113521 -1.9771826 -379.62614 0 1638400 -379.62693 -379.62693 -4.8396767 -2.5835318 6.5074389 -18.442937 -379.62693 0 1638500 -379.62698 -379.62698 -2.2214168 -0.30922148 3.5038293 -9.8588581 -379.62698 0 1638600 -379.62698 -379.62698 0.447788 2.0501332 -0.8476069 0.14083772 -379.62698 0 1638700 -379.62698 -379.62698 0.3848967 0.38240204 0.098822116 0.67346595 -379.62698 0 1638800 -379.62698 -379.62698 0.025748456 -0.034667831 0.0015755578 0.11033764 -379.62698 0 1638900 -379.62698 -379.62698 0.0087720926 -0.0048519697 0.021041263 0.010126985 -379.62698 0 1639000 -379.62698 -379.62698 -4.3108254e-06 -0.00013068911 0.0001239078 -6.1511611e-06 -379.62698 0 1639100 -379.62698 -379.62698 -5.5407902e-08 -2.1626783e-06 -3.5406905e-06 5.5371451e-06 -379.62698 0 1639149 -379.62698 -379.62698 -9.4127652e-09 -1.7784161e-08 3.0649789e-09 -1.3519114e-08 -379.62698 0 Loop time of 0.957444 on 1 procs for 878 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 = -379.621577952 -379.626977414 -379.626977414 Force two-norm initial, final = 0.692401 2.08847e-11 Force max component initial, final = 0.596955 1.55506e-11 Final line search alpha, max atom move = 1 1.55506e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76776 | 0.76776 | 0.76776 | 0.0 | 80.19 Neigh | 0.082153 | 0.082153 | 0.082153 | 0.0 | 8.58 Comm | 0.029783 | 0.029783 | 0.029783 | 0.0 | 3.11 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.07676 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 169 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639149 -379.47821 -379.47821 144.6074 -207.1415 -8.5563487 649.52006 -379.47821 0 1639200 -379.48321 -379.48321 36.641486 -92.123874 185.40188 16.646451 -379.48321 0 1639300 -379.48341 -379.48341 2.8861424 -6.8788484 5.9835447 9.5537309 -379.48341 0 1639400 -379.48341 -379.48341 0.15402449 -0.10907581 0.30997839 0.26117089 -379.48341 0 1639500 -379.48341 -379.48341 0.073673055 0.06446339 0.084571107 0.071984668 -379.48341 0 1639600 -379.48341 -379.48341 0.00023301872 -0.0017683356 -0.0009891269 0.0034565187 -379.48341 0 1639700 -379.48341 -379.48341 -7.042647e-07 -5.6690212e-07 -1.1264729e-07 -1.4332447e-06 -379.48341 0 1639800 -379.48341 -379.48341 -1.8497618e-08 1.3355607e-08 -6.5817012e-08 -3.0314487e-09 -379.48341 0 1639831 -379.48341 -379.48341 1.0679701e-08 1.9078648e-08 9.3978397e-10 1.2020671e-08 -379.48341 0 Loop time of 0.731767 on 1 procs for 682 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 = -379.478211482 -379.483407744 -379.483407744 Force two-norm initial, final = 0.631029 2.47921e-11 Force max component initial, final = 0.567769 1.66888e-11 Final line search alpha, max atom move = 1 1.66888e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60256 | 0.60256 | 0.60256 | 0.0 | 82.34 Neigh | 0.047141 | 0.047141 | 0.047141 | 0.0 | 6.44 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 3.01 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.05924 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639831 -379.35754 -379.35754 151.63565 -136.79146 -41.807706 633.5061 -379.35754 0 1639900 -379.36206 -379.36206 -21.32778 -67.281841 19.713258 -16.414756 -379.36206 0 1640000 -379.36221 -379.36221 -3.6219028 2.3929504 -6.625365 -6.6332938 -379.36221 0 1640100 -379.36223 -379.36223 0.59242856 0.47280026 0.59254822 0.71193719 -379.36223 0 1640200 -379.36223 -379.36223 -0.043074173 -0.046974213 -0.067857932 -0.014390375 -379.36223 0 1640300 -379.36223 -379.36223 -0.016719423 -0.013563574 -0.019356113 -0.017238582 -379.36223 0 1640400 -379.36223 -379.36223 -1.6348384e-05 3.9455224e-05 -0.00010481438 1.6314006e-05 -379.36223 0 1640500 -379.36223 -379.36223 -7.5196711e-06 -9.4625864e-06 1.5995163e-05 -2.909159e-05 -379.36223 0 1640600 -379.36223 -379.36223 1.4616339e-07 6.1516823e-07 1.4585769e-07 -3.2253576e-07 -379.36223 0 1640700 -379.36223 -379.36223 9.5338323e-09 7.905387e-09 -1.6487533e-08 3.7183643e-08 -379.36223 0 1640799 -379.36223 -379.36223 -1.315126e-09 -4.9102548e-09 -4.5344827e-09 5.4993594e-09 -379.36223 0 Loop time of 1.01647 on 1 procs for 968 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 = -379.357540412 -379.362230193 -379.362230193 Force two-norm initial, final = 0.596686 8.42666e-12 Force max component initial, final = 0.554031 4.80907e-12 Final line search alpha, max atom move = 1 4.80907e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83799 | 0.83799 | 0.83799 | 0.0 | 82.44 Neigh | 0.062249 | 0.062249 | 0.062249 | 0.0 | 6.12 Comm | 0.031085 | 0.031085 | 0.031085 | 0.0 | 3.06 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.09 Other | | 0.08407 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 135 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640799 -379.26303 -379.26303 116.00071 -156.30811 -105.48506 609.79531 -379.26303 0 1640800 -379.26314 -379.26314 -166.05658 -181.84808 -162.73834 -153.58333 -379.26314 0 1640900 -379.26664 -379.26664 -21.635225 -11.552024 -5.7051821 -47.648469 -379.26664 0 1641000 -379.26668 -379.26668 -3.6745275 0.18298736 -0.59985967 -10.60671 -379.26668 0 1641100 -379.26669 -379.26669 -1.5983964 1.2685698 -0.93475262 -5.1290064 -379.26669 0 1641200 -379.26669 -379.26669 -0.031180488 -0.0082609249 -0.11907915 0.033798615 -379.26669 0 1641300 -379.26669 -379.26669 -0.00016339297 -0.061669072 0.076884411 -0.015705518 -379.26669 0 1641400 -379.26669 -379.26669 -0.00053344557 0.0047545696 -0.0078244223 0.001469516 -379.26669 0 1641500 -379.26669 -379.26669 0.0002086572 0.00022189603 0.00036426363 3.9811945e-05 -379.26669 0 1641600 -379.26669 -379.26669 1.9476873e-06 4.1441466e-06 1.2088292e-05 -1.0389377e-05 -379.26669 0 1641700 -379.26669 -379.26669 1.7134441e-08 5.2388024e-08 -7.9834089e-10 -1.8635954e-10 -379.26669 0 1641722 -379.26669 -379.26669 2.8314997e-08 1.026777e-07 -2.7707737e-09 -1.4961929e-08 -379.26669 0 Loop time of 1.05945 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.26303292 -379.266686816 -379.266686816 Force two-norm initial, final = 0.577116 9.11916e-11 Force max component initial, final = 0.533563 8.98931e-11 Final line search alpha, max atom move = 1 8.98931e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84184 | 0.84184 | 0.84184 | 0.0 | 79.46 Neigh | 0.09672 | 0.09672 | 0.09672 | 0.0 | 9.13 Comm | 0.033599 | 0.033599 | 0.033599 | 0.0 | 3.17 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.08 Other | | 0.08615 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641722 -379.19356 -379.19356 -3.1543436 -353.99181 -168.20591 512.73469 -379.19356 0 1641800 -379.19546 -379.19546 29.453705 83.782627 51.742225 -47.163737 -379.19546 0 1641900 -379.19552 -379.19552 -0.20792922 2.6306147 0.43565396 -3.6900563 -379.19552 0 1642000 -379.19553 -379.19553 -0.28245024 -0.046899185 -0.36792076 -0.43253077 -379.19553 0 1642100 -379.19553 -379.19553 -0.1046148 -0.15417451 -0.08154839 -0.078121507 -379.19553 0 1642200 -379.19553 -379.19553 -0.0054502649 -0.0022252739 -0.014766992 0.00064147099 -379.19553 0 1642300 -379.19553 -379.19553 -8.4037025e-06 3.6910309e-05 -3.6537468e-05 -2.5583949e-05 -379.19553 0 1642400 -379.19553 -379.19553 -4.9104869e-07 -9.8122876e-08 -2.6637907e-07 -1.1086441e-06 -379.19553 0 1642500 -379.19553 -379.19553 -2.9483264e-08 -2.7586713e-07 1.5286646e-07 3.4550877e-08 -379.19553 0 1642564 -379.19553 -379.19553 7.6568871e-09 3.9625423e-09 4.6548455e-08 -2.7540337e-08 -379.19553 0 Loop time of 0.846144 on 1 procs for 842 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 = -379.193561628 -379.195525603 -379.195525603 Force two-norm initial, final = 0.572615 4.77888e-11 Force max component initial, final = 0.448839 4.07595e-11 Final line search alpha, max atom move = 1 4.07595e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72264 | 0.72264 | 0.72264 | 0.0 | 85.40 Neigh | 0.027886 | 0.027886 | 0.027886 | 0.0 | 3.30 Comm | 0.024309 | 0.024309 | 0.024309 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.0704 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1642564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642564 -379.1439 -379.1439 -117.77176 -540.38507 -174.02225 361.09203 -379.1439 0 1642600 -379.14452 -379.14452 -10.784291 -55.683161 -39.743968 63.074258 -379.14452 0 1642700 -379.14463 -379.14463 1.9793193 -3.7492932 5.2513263 4.4359248 -379.14463 0 1642800 -379.14465 -379.14465 1.4876041 3.9372757 0.85456555 -0.32902897 -379.14465 0 1642900 -379.14465 -379.14465 3.3362776 3.3073706 3.4683327 3.2331295 -379.14465 0 1643000 -379.14465 -379.14465 0.30609425 0.50246236 0.24847164 0.16734875 -379.14465 0 1643100 -379.14465 -379.14465 0.01616307 0.019089502 0.0082883203 0.021111388 -379.14465 0 1643200 -379.14465 -379.14465 0.0096803625 0.028725149 -0.0016733325 0.001989271 -379.14465 0 1643300 -379.14465 -379.14465 3.2678543e-05 -0.00049597953 -0.00060959581 0.001203611 -379.14465 0 1643400 -379.14465 -379.14465 1.1300004e-08 -9.4808945e-08 1.2251105e-07 6.197909e-09 -379.14465 0 1643500 -379.14465 -379.14465 -5.0237749e-09 -4.8665748e-09 -5.6291005e-09 -4.5756494e-09 -379.14465 0 1643572 -379.14465 -379.14465 2.358585e-09 2.9378006e-09 9.0297982e-10 3.2349746e-09 -379.14465 0 Loop time of 1.06186 on 1 procs for 1008 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 = -379.14390482 -379.144646608 -379.144646608 Force two-norm initial, final = 0.590934 4.41104e-12 Force max component initial, final = 0.473167 2.83172e-12 Final line search alpha, max atom move = 1 2.83172e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89195 | 0.89195 | 0.89195 | 0.0 | 84.00 Neigh | 0.048157 | 0.048157 | 0.048157 | 0.0 | 4.54 Comm | 0.031605 | 0.031605 | 0.031605 | 0.0 | 2.98 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.09 Other | | 0.08899 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643572 -379.11338 -379.11338 -107.18774 -417.61996 -130.17507 226.23182 -379.11338 0 1643600 -379.11359 -379.11359 -21.113753 -33.051609 -19.193416 -11.096234 -379.11359 0 1643700 -379.11364 -379.11364 6.8739666 -1.91316 12.669901 9.8651592 -379.11364 0 1643800 -379.11364 -379.11364 1.6837279 2.5839682 1.3557039 1.1115116 -379.11364 0 1643900 -379.11364 -379.11364 -0.046631137 0.27336098 0.1188683 -0.5321227 -379.11364 0 1644000 -379.11364 -379.11364 0.022252831 0.026239187 0.0080722838 0.032447021 -379.11364 0 1644100 -379.11364 -379.11364 -0.095508425 -0.11959925 -0.092579943 -0.074346084 -379.11364 0 1644200 -379.11364 -379.11364 9.1355238e-05 -0.00038017274 0.00099566412 -0.00034142566 -379.11364 0 1644300 -379.11364 -379.11364 -8.2837792e-07 -1.5195739e-05 1.3916896e-05 -1.2062916e-06 -379.11364 0 1644400 -379.11364 -379.11364 1.546488e-07 3.1734735e-07 3.0211438e-07 -1.5551532e-07 -379.11364 0 1644500 -379.11364 -379.11364 -2.0505969e-10 1.3880605e-08 -1.4253377e-08 -2.4240732e-10 -379.11364 0 1644600 -379.11364 -379.11364 -2.5084596e-08 -1.9276127e-08 6.3960512e-09 -6.2373711e-08 -379.11364 0 1644616 -379.11364 -379.11364 -1.5538224e-08 -1.0088006e-08 -4.1462271e-09 -3.238044e-08 -379.11364 0 Loop time of 1.06824 on 1 procs for 1044 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 = -379.113380329 -379.1136432 -379.1136432 Force two-norm initial, final = 0.431904 3.35747e-11 Force max component initial, final = 0.365696 2.8348e-11 Final line search alpha, max atom move = 1 2.8348e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90987 | 0.90987 | 0.90987 | 0.0 | 85.17 Neigh | 0.035153 | 0.035153 | 0.035153 | 0.0 | 3.29 Comm | 0.030779 | 0.030779 | 0.030779 | 0.0 | 2.88 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.09 Other | | 0.09122 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1644616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644616 -379.10437 -379.10437 -31.816655 -119.13125 -54.048188 77.729478 -379.10437 0 1644700 -379.10442 -379.10442 -4.9259299 -3.2117946 -7.9097536 -3.6562415 -379.10442 0 1644800 -379.10443 -379.10443 -3.3882549 4.4324036 -7.597334 -6.9998344 -379.10443 0 1644900 -379.10443 -379.10443 0.034198107 0.22786034 -0.076176966 -0.049089051 -379.10443 0 1645000 -379.10443 -379.10443 0.001011314 0.017036085 -0.015589432 0.0015872886 -379.10443 0 1645100 -379.10443 -379.10443 3.7979734e-05 3.8156238e-05 3.4381796e-05 4.1401167e-05 -379.10443 0 1645181 -379.10443 -379.10443 2.5907806e-09 -5.1527734e-09 7.5731829e-09 5.3519325e-09 -379.10443 0 Loop time of 0.562716 on 1 procs for 565 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 = -379.104370934 -379.104427546 -379.104427546 Force two-norm initial, final = 0.133752 1.89282e-11 Force max component initial, final = 0.10432 6.63169e-12 Final line search alpha, max atom move = 1 6.63169e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47859 | 0.47859 | 0.47859 | 0.0 | 85.05 Neigh | 0.018991 | 0.018991 | 0.018991 | 0.0 | 3.37 Comm | 0.016858 | 0.016858 | 0.016858 | 0.0 | 3.00 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.09 Other | | 0.0477 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645181 -379.1178 -379.1178 50.895368 219.5454 32.410528 -99.269826 -379.1178 0 1645200 -379.11786 -379.11786 -0.56567922 -3.3505465 -0.89524559 2.5487544 -379.11786 0 1645300 -379.11789 -379.11789 -2.8762677 -7.0507981 -1.0047649 -0.57324007 -379.11789 0 1645400 -379.11789 -379.11789 0.2519863 0.058191333 -0.16925083 0.86701841 -379.11789 0 1645500 -379.11789 -379.11789 -0.0083473064 -0.010357658 -0.0093233891 -0.0053608718 -379.11789 0 1645600 -379.11789 -379.11789 0.00053664618 0.00055638484 0.00052763645 0.00052591725 -379.11789 0 1645700 -379.11789 -379.11789 -1.7454278e-08 -1.5359098e-08 -8.4707449e-09 -2.8532993e-08 -379.11789 0 1645757 -379.11789 -379.11789 -1.2823939e-09 -4.1544675e-09 -4.5486425e-09 4.8559282e-09 -379.11789 0 Loop time of 0.572171 on 1 procs for 576 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 = -379.117802905 -379.117890363 -379.117890363 Force two-norm initial, final = 0.213359 7.47618e-12 Force max component initial, final = 0.19225 4.25264e-12 Final line search alpha, max atom move = 1 4.25264e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49178 | 0.49178 | 0.49178 | 0.0 | 85.95 Neigh | 0.014546 | 0.014546 | 0.014546 | 0.0 | 2.54 Comm | 0.016314 | 0.016314 | 0.016314 | 0.0 | 2.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.04891 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645757 -379.15281 -379.15281 94.608774 478.77657 104.92372 -299.87396 -379.15281 0 1645800 -379.1532 -379.1532 -28.619941 -24.351593 -38.046575 -23.461654 -379.1532 0 1645900 -379.15325 -379.15325 0.33153424 8.9114911 0.25543956 -8.1723279 -379.15325 0 1646000 -379.15325 -379.15325 -3.3908525 -2.7062807 -5.1137664 -2.3525105 -379.15325 0 1646100 -379.15326 -379.15326 -3.6427121 -5.265636 -4.695689 -0.96681125 -379.15326 0 1646200 -379.15326 -379.15326 0.049001905 -0.97796739 0.96322026 0.16175285 -379.15326 0 1646300 -379.15326 -379.15326 0.13258996 0.053742858 0.023301346 0.32072568 -379.15326 0 1646400 -379.15326 -379.15326 0.0085702789 0.15222688 0.024811429 -0.15132748 -379.15326 0 1646500 -379.15326 -379.15326 0.0065213413 0.01001895 0.016418065 -0.0068729906 -379.15326 0 1646569 -379.15326 -379.15326 4.4416804e-06 -9.8859433e-05 -0.00029878973 0.00041097421 -379.15326 0 Loop time of 0.878032 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.152809 -379.153256216 -379.153256216 Force two-norm initial, final = 0.504203 4.69137e-07 Force max component initial, final = 0.419254 3.59973e-07 Final line search alpha, max atom move = 1 3.59973e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70772 | 0.70772 | 0.70772 | 0.0 | 80.60 Neigh | 0.07012 | 0.07012 | 0.07012 | 0.0 | 7.99 Comm | 0.027269 | 0.027269 | 0.027269 | 0.0 | 3.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.07198 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 142 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 : 1646569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646569 -379.2083 -379.2083 44.897451 519.95933 143.86486 -529.13184 -379.2083 0 1646600 -379.20948 -379.20948 19.44853 22.187582 70.173077 -34.015068 -379.20948 0 1646700 -379.20972 -379.20972 -5.7366381 -5.2722175 -9.5467731 -2.3909238 -379.20972 0 1646800 -379.20975 -379.20975 -0.097542008 0.40899596 3.4937174 -4.1953394 -379.20975 0 1646900 -379.20975 -379.20975 3.4798678 6.0399524 3.0967077 1.3029433 -379.20975 0 1647000 -379.20975 -379.20975 -1.1253899 -0.30730608 -1.638711 -1.4301526 -379.20975 0 1647100 -379.20975 -379.20975 -0.040524133 -0.01131278 -0.030551669 -0.079707951 -379.20975 0 1647169 -379.20975 -379.20975 0.0034724863 0.010160445 0.016829048 -0.016572034 -379.20975 0 Loop time of 0.669879 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.208304241 -379.209749889 -379.209749889 Force two-norm initial, final = 0.664866 5.9262e-05 Force max component initial, final = 0.463335 1.5375e-05 Final line search alpha, max atom move = 1 1.5375e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54139 | 0.54139 | 0.54139 | 0.0 | 80.82 Neigh | 0.051342 | 0.051342 | 0.051342 | 0.0 | 7.66 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 3.07 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.05591 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1647169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647169 -379.28725 -379.28725 -134.44126 256.98365 138.7168 -799.02424 -379.28725 0 1647200 -379.28986 -379.28986 108.18832 223.07345 137.46425 -35.972745 -379.28986 0 1647300 -379.29102 -379.29102 7.8529993 21.183204 20.34101 -17.965216 -379.29102 0 1647400 -379.29103 -379.29103 4.4418095 2.8357503 10.649065 -0.15938708 -379.29103 0 1647500 -379.29103 -379.29103 -1.2425948 -1.0632652 -0.69822604 -1.9662932 -379.29103 0 1647600 -379.29103 -379.29103 -0.028242544 0.15285754 -0.18512426 -0.052460912 -379.29103 0 1647700 -379.29103 -379.29103 0.027610234 -0.012607654 0.056471117 0.038967238 -379.29103 0 1647800 -379.29103 -379.29103 8.8844022e-05 6.0660261e-05 0.00014293301 6.2938797e-05 -379.29103 0 1647900 -379.29103 -379.29103 6.1490153e-06 4.3480773e-06 4.2768838e-06 9.8220849e-06 -379.29103 0 1648000 -379.29103 -379.29103 2.2753481e-07 3.0382707e-07 2.2301606e-07 1.5576129e-07 -379.29103 0 1648068 -379.29103 -379.29103 5.4866468e-10 2.7550228e-09 -5.4512979e-10 -5.6389899e-10 -379.29103 0 Loop time of 0.975526 on 1 procs for 899 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 = -379.287246121 -379.291031453 -379.291031453 Force two-norm initial, final = 0.754537 7.26418e-12 Force max component initial, final = 0.699548 2.41059e-12 Final line search alpha, max atom move = 1 2.41059e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79749 | 0.79749 | 0.79749 | 0.0 | 81.75 Neigh | 0.065893 | 0.065893 | 0.065893 | 0.0 | 6.75 Comm | 0.029798 | 0.029798 | 0.029798 | 0.0 | 3.05 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.08129 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648068 -379.39748 -379.39748 -286.14696 37.423928 87.960977 -983.82579 -379.39748 0 1648100 -379.40241 -379.40241 10.01825 69.314457 -56.085337 16.825631 -379.40241 0 1648200 -379.40343 -379.40343 5.5293261 -0.12827653 -3.2451372 19.961392 -379.40343 0 1648300 -379.40348 -379.40348 7.4958103 3.1688586 8.9229658 10.395607 -379.40348 0 1648400 -379.40348 -379.40348 -1.0598421 -4.7844815 0.47013895 1.1348162 -379.40348 0 1648500 -379.40348 -379.40348 0.063487785 -0.084145814 0.10817707 0.1664321 -379.40348 0 1648600 -379.40348 -379.40348 0.0018054128 0.0042774645 0.0012708023 -0.00013202853 -379.40348 0 1648700 -379.40348 -379.40348 -0.00049706567 -0.00031280855 -0.00040862282 -0.00076976565 -379.40348 0 1648800 -379.40348 -379.40348 9.5429204e-06 8.791297e-06 9.3812154e-06 1.0456249e-05 -379.40348 0 1648828 -379.40348 -379.40348 3.731914e-06 2.3019783e-06 4.3280327e-06 4.565731e-06 -379.40348 0 Loop time of 0.789249 on 1 procs for 760 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 = -379.397478109 -379.403484976 -379.403484976 Force two-norm initial, final = 0.882767 5.8888e-09 Force max component initial, final = 0.860967 3.99614e-09 Final line search alpha, max atom move = 1 3.99614e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64618 | 0.64618 | 0.64618 | 0.0 | 81.87 Neigh | 0.050558 | 0.050558 | 0.050558 | 0.0 | 6.41 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 3.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.09 Other | | 0.06746 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648828 -379.54036 -379.54036 -309.72374 37.387511 38.409653 -1004.9684 -379.54036 0 1648900 -379.54652 -379.54652 1.0259761 -98.112848 12.974619 88.216157 -379.54652 0 1649000 -379.54661 -379.54661 -1.8734851 -4.0828778 -1.1747441 -0.36283345 -379.54661 0 1649100 -379.54661 -379.54661 -0.60944449 -0.50137616 -0.60414437 -0.72281295 -379.54661 0 1649200 -379.54661 -379.54661 0.097366686 0.15277553 -0.13333482 0.27265934 -379.54661 0 1649300 -379.54661 -379.54661 0.0013064556 0.0033468308 -0.0028336229 0.0034061588 -379.54661 0 1649400 -379.54661 -379.54661 0.00015656592 0.00025286803 2.1967399e-05 0.00019486232 -379.54661 0 1649500 -379.54661 -379.54661 5.3188406e-06 5.8656011e-06 4.7219385e-06 5.3689821e-06 -379.54661 0 1649600 -379.54661 -379.54661 6.3542278e-08 6.0283832e-08 2.2770055e-08 1.0757295e-07 -379.54661 0 1649607 -379.54661 -379.54661 -1.014519e-08 -3.9402489e-09 -1.6350015e-10 -2.6331821e-08 -379.54661 0 Loop time of 0.77448 on 1 procs for 779 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 = -379.540355476 -379.546614753 -379.546614753 Force two-norm initial, final = 0.905142 4.9537e-11 Force max component initial, final = 0.878968 2.3033e-11 Final line search alpha, max atom move = 1 2.3033e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64824 | 0.64824 | 0.64824 | 0.0 | 83.70 Neigh | 0.037383 | 0.037383 | 0.037383 | 0.0 | 4.83 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 3.01 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06461 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1649607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649607 -379.70733 -379.70733 -255.60931 154.3073 13.102651 -934.23789 -379.70733 0 1649700 -379.7129 -379.7129 9.6991833 -2.6573887 -14.754373 46.509311 -379.7129 0 1649800 -379.71291 -379.71291 -0.19314638 -2.5853349 -0.72362805 2.7295238 -379.71291 0 1649900 -379.71291 -379.71291 0.0024063837 -0.016458751 0.027242112 -0.0035642096 -379.71291 0 1650000 -379.71291 -379.71291 9.4381705e-05 0.00011659733 0.00026363355 -9.7085764e-05 -379.71291 0 1650093 -379.71291 -379.71291 -2.5791522e-07 -1.638193e-07 -1.3814519e-07 -4.7178118e-07 -379.71291 0 Loop time of 0.605022 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.707329733 -379.712913445 -379.712913445 Force two-norm initial, final = 0.858478 4.61681e-10 Force max component initial, final = 0.816708 4.12487e-10 Final line search alpha, max atom move = 1 4.12487e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50029 | 0.50029 | 0.50029 | 0.0 | 82.69 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 4.70 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 3.38 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.05518 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1650093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650093 -379.88698 -379.88698 -186.39006 301.37737 0.4779873 -861.02552 -379.88698 0 1650100 -379.89067 -379.89067 42.152545 62.274337 -36.431952 100.61525 -379.89067 0 1650200 -379.89184 -379.89184 -2.0513703 -10.640195 -10.666138 15.152223 -379.89184 0 1650300 -379.89188 -379.89188 1.1481853 -0.99243959 1.7305963 2.7063991 -379.89188 0 1650400 -379.89189 -379.89189 -3.1980198 -1.4531629 -4.8752876 -3.2656087 -379.89189 0 1650500 -379.89189 -379.89189 0.30709857 0.087306731 0.2759668 0.55802218 -379.89189 0 1650600 -379.89189 -379.89189 -0.0012048166 -0.005040373 3.4576053e-05 0.0013913472 -379.89189 0 1650700 -379.89189 -379.89189 -5.949121e-05 -9.1481753e-05 1.7515233e-05 -0.00010450711 -379.89189 0 1650800 -379.89189 -379.89189 -9.534655e-07 -9.27293e-07 7.0860513e-07 -2.6417086e-06 -379.89189 0 1650900 -379.89189 -379.89189 -1.8396257e-09 1.0145388e-09 -6.0411452e-10 -5.9293013e-09 -379.89189 0 1650920 -379.89189 -379.89189 -1.6381283e-09 -4.7352293e-09 -5.5096147e-10 3.7180584e-10 -379.89189 0 Loop time of 1.02447 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.886979939 -379.891886267 -379.891886267 Force two-norm initial, final = 0.829913 5.98315e-12 Force max component initial, final = 0.752447 4.13594e-12 Final line search alpha, max atom move = 1 4.13594e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84629 | 0.84629 | 0.84629 | 0.0 | 82.61 Neigh | 0.051651 | 0.051651 | 0.051651 | 0.0 | 5.04 Comm | 0.031366 | 0.031366 | 0.031366 | 0.0 | 3.06 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.09 Other | | 0.09402 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650920 -380.06804 -380.06804 -138.3465 415.43962 17.331923 -847.81103 -380.06804 0 1651000 -380.07245 -380.07245 8.757168 5.0563352 21.172434 0.042735118 -380.07245 0 1651100 -380.07246 -380.07246 -0.84258192 -1.8824501 -1.3639591 0.71866343 -380.07246 0 1651200 -380.07246 -380.07246 0.064400991 1.2339279 0.23983407 -1.2805589 -380.07246 0 1651300 -380.07246 -380.07246 -0.75162676 -1.2225376 -0.28527502 -0.7470677 -380.07246 0 1651400 -380.07246 -380.07246 -0.0010414862 5.1890989e-05 -0.0072996353 0.0041232857 -380.07246 0 1651500 -380.07246 -380.07246 -0.0012140182 0.0017897285 -0.0034111209 -0.0020206623 -380.07246 0 1651600 -380.07246 -380.07246 -1.7119412e-05 3.7384532e-05 7.4809003e-05 -0.00016355177 -380.07246 0 1651683 -380.07246 -380.07246 -3.3247532e-09 7.7560356e-09 -1.5253378e-08 -2.4769169e-09 -380.07246 0 Loop time of 0.949383 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.068042899 -380.072457434 -380.072457434 Force two-norm initial, final = 0.854766 2.29601e-10 Force max component initial, final = 0.740733 6.63102e-11 Final line search alpha, max atom move = 1 6.63102e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78875 | 0.78875 | 0.78875 | 0.0 | 83.08 Neigh | 0.042488 | 0.042488 | 0.042488 | 0.0 | 4.48 Comm | 0.028894 | 0.028894 | 0.028894 | 0.0 | 3.04 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.09 Other | | 0.08818 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651683 -380.24049 -380.24049 -143.71466 417.66993 70.041205 -918.8551 -380.24049 0 1651700 -380.24412 -380.24412 127.40277 250.26854 -86.496294 218.43606 -380.24412 0 1651800 -380.24455 -380.24455 -8.071865 -0.5870697 -24.157447 0.52892143 -380.24455 0 1651900 -380.24455 -380.24455 0.93681936 2.3340342 -1.4934499 1.9698738 -380.24455 0 1652000 -380.24456 -380.24456 0.011041001 1.1207534 -0.20287174 -0.88475868 -380.24456 0 1652100 -380.24456 -380.24456 -0.22811096 -0.81196231 -0.39996579 0.52759521 -380.24456 0 1652200 -380.24456 -380.24456 0.0017060305 -0.001845638 0.0030008994 0.0039628302 -380.24456 0 1652300 -380.24456 -380.24456 -1.3691499e-07 2.0758207e-06 6.6463148e-06 -9.1328805e-06 -380.24456 0 1652400 -380.24456 -380.24456 -1.9426136e-08 -5.7581817e-08 1.2933808e-08 -1.3630401e-08 -380.24456 0 1652403 -380.24456 -380.24456 -4.4286022e-09 -1.2782046e-08 -6.6052572e-09 6.1014965e-09 -380.24456 0 Loop time of 0.892055 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.240494224 -380.244555476 -380.244555476 Force two-norm initial, final = 0.908067 1.69725e-11 Force max component initial, final = 0.802686 1.11602e-11 Final line search alpha, max atom move = 1 1.11602e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74389 | 0.74389 | 0.74389 | 0.0 | 83.39 Neigh | 0.03657 | 0.03657 | 0.03657 | 0.0 | 4.10 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 3.04 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.08338 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652403 -380.39629 -380.39629 -204.94752 232.98541 103.9635 -951.79148 -380.39629 0 1652500 -380.39956 -380.39956 -2.2575123 4.9871702 -7.7064229 -4.0532843 -380.39956 0 1652600 -380.39958 -380.39958 -0.11821982 -0.43448823 -0.34245456 0.42228334 -380.39958 0 1652700 -380.39958 -380.39958 0.084611897 0.082618339 0.0024470347 0.16877032 -380.39958 0 1652800 -380.39958 -380.39958 -0.023225802 -0.16963713 0.036985465 0.062974262 -380.39958 0 1652900 -380.39958 -380.39958 -0.00015687874 0.0010190117 -0.00048601324 -0.0010036347 -380.39958 0 1653000 -380.39958 -380.39958 -3.1798486e-07 -5.5605756e-06 1.8927635e-06 2.7138575e-06 -380.39958 0 1653043 -380.39958 -380.39958 5.2939394e-07 4.9177114e-07 3.8694344e-07 7.0946724e-07 -380.39958 0 Loop time of 0.764955 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396290494 -380.399575612 -380.399575612 Force two-norm initial, final = 0.879869 1.02968e-09 Force max component initial, final = 0.831355 6.19902e-10 Final line search alpha, max atom move = 1 6.19902e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63204 | 0.63204 | 0.63204 | 0.0 | 82.62 Neigh | 0.038797 | 0.038797 | 0.038797 | 0.0 | 5.07 Comm | 0.023716 | 0.023716 | 0.023716 | 0.0 | 3.10 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.09 Other | | 0.06957 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653043 -380.52832 -380.52832 -275.80574 -79.35647 110.61244 -858.67318 -380.52832 0 1653100 -380.53042 -380.53042 3.7212682 15.462325 1.9510938 -6.2496139 -380.53042 0 1653200 -380.5305 -380.5305 -0.63619963 -1.8423239 -1.8467348 1.7804598 -380.5305 0 1653300 -380.5305 -380.5305 -0.012391626 -0.0037013892 -0.022889661 -0.010583828 -380.5305 0 1653400 -380.5305 -380.5305 -2.6011532e-06 -0.0032015005 0.0040275682 -0.00083387117 -380.5305 0 1653500 -380.5305 -380.5305 -7.258188e-07 2.5919092e-06 -1.0799679e-06 -3.6893977e-06 -380.5305 0 1653505 -380.5305 -380.5305 -6.5795497e-08 2.0673509e-07 -1.6227598e-07 -2.418456e-07 -380.5305 0 Loop time of 0.57401 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.528317717 -380.530500209 -380.530500209 Force two-norm initial, final = 0.773144 4.60358e-10 Force max component initial, final = 0.749915 2.11259e-10 Final line search alpha, max atom move = 1 2.11259e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46891 | 0.46891 | 0.46891 | 0.0 | 81.69 Neigh | 0.033588 | 0.033588 | 0.033588 | 0.0 | 5.85 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.15 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05273 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 61 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 : 1653505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653505 -380.63178 -380.63178 -333.44951 -403.10537 110.56003 -707.8032 -380.63178 0 1653600 -380.63311 -380.63311 -8.8142483 -28.286393 -54.494269 56.337917 -380.63311 0 1653700 -380.63313 -380.63313 0.049024737 -0.38406906 -2.6136834 3.1448267 -380.63313 0 1653800 -380.63313 -380.63313 0.04123151 -0.055742855 0.0016605742 0.17777681 -380.63313 0 1653900 -380.63313 -380.63313 0.00095739723 0.00094409835 0.00096525532 0.00096283801 -380.63313 0 1654000 -380.63313 -380.63313 1.8360176e-07 1.8330463e-07 1.9539278e-07 1.7210787e-07 -380.63313 0 1654100 -380.63313 -380.63313 4.5915289e-09 8.0727576e-09 7.7162709e-09 -2.0144417e-09 -380.63313 0 1654113 -380.63313 -380.63313 -9.8970393e-10 -2.0768887e-09 -7.9478943e-10 -9.7433691e-11 -380.63313 0 Loop time of 0.760872 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631777717 -380.63312778 -380.63312778 Force two-norm initial, final = 0.72612 4.12871e-12 Force max component initial, final = 0.618045 1.81338e-12 Final line search alpha, max atom move = 1 1.81338e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62194 | 0.62194 | 0.62194 | 0.0 | 81.74 Neigh | 0.044037 | 0.044037 | 0.044037 | 0.0 | 5.79 Comm | 0.023903 | 0.023903 | 0.023903 | 0.0 | 3.14 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.10 Other | | 0.07011 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 72 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 : 1654113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654113 -380.70551 -380.70551 -326.1751 -606.72659 153.88627 -525.68497 -380.70551 0 1654200 -380.70625 -380.70625 -13.202064 -9.4462675 -26.290773 -3.8691514 -380.70625 0 1654300 -380.70628 -380.70628 5.0595953 0.52748967 2.5330597 12.118236 -380.70628 0 1654400 -380.70628 -380.70628 0.38796551 2.767765 1.4310574 -3.0349258 -380.70628 0 1654500 -380.70628 -380.70628 1.7754747 4.8488089 -1.0071046 1.4847197 -380.70628 0 1654600 -380.70628 -380.70628 0.15957667 0.15636883 0.12834789 0.19401329 -380.70628 0 1654700 -380.70628 -380.70628 0.37557288 0.093865144 1.0960284 -0.063174862 -380.70628 0 1654800 -380.70628 -380.70628 0.030875191 -0.0080969054 0.099777182 0.00094529574 -380.70628 0 1654900 -380.70628 -380.70628 -0.00019780629 -0.0010742081 -0.0017167069 0.0021974961 -380.70628 0 1655000 -380.70628 -380.70628 1.3980379e-05 1.8597944e-05 9.770396e-06 1.3572796e-05 -380.70628 0 1655100 -380.70628 -380.70628 -1.6807535e-09 -3.7434755e-09 -1.0666485e-09 -2.3213657e-10 -380.70628 0 1655124 -380.70628 -380.70628 -3.7308751e-10 -6.3876345e-10 -1.982016e-09 1.5015169e-09 -380.70628 0 Loop time of 1.27822 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.705510428 -380.706279879 -380.706279879 Force two-norm initial, final = 0.717463 2.90352e-12 Force max component initial, final = 0.529669 1.72943e-12 Final line search alpha, max atom move = 1 1.72943e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 79.65 Neigh | 0.10394 | 0.10394 | 0.10394 | 0.0 | 8.13 Comm | 0.041109 | 0.041109 | 0.041109 | 0.0 | 3.22 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.09 Other | | 0.1137 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655124 -380.75041 -380.75041 -261.87447 -682.11184 232.74336 -336.25493 -380.75041 0 1655200 -380.75081 -380.75081 18.322404 17.855889 7.8031776 29.308146 -380.75081 0 1655300 -380.75083 -380.75083 -7.1494015 -4.8181906 -2.9969304 -13.633083 -380.75083 0 1655400 -380.75083 -380.75083 2.2446909 1.3882114 0.62188778 4.7239734 -380.75083 0 1655500 -380.75083 -380.75083 -0.95093821 0.52687677 -0.95530943 -2.424382 -380.75083 0 1655600 -380.75083 -380.75083 0.44340418 0.5939664 0.17697427 0.55927189 -380.75083 0 1655700 -380.75083 -380.75083 0.12915892 0.060614476 0.33896761 -0.012105338 -380.75083 0 1655800 -380.75083 -380.75083 0.0064504649 -0.0081859023 0.0445574 -0.017020102 -380.75083 0 1655900 -380.75083 -380.75083 6.7991783e-06 -3.8550508e-06 -1.0540708e-05 3.4793293e-05 -380.75083 0 1656000 -380.75083 -380.75083 -8.8343287e-09 3.9276649e-08 2.6312194e-08 -9.209183e-08 -380.75083 0 1656046 -380.75083 -380.75083 -5.3695093e-10 2.1949063e-11 -3.5179789e-09 1.8851771e-09 -380.75083 0 Loop time of 1.24489 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.750412799 -380.750834295 -380.750834295 Force two-norm initial, final = 0.695596 4.56362e-12 Force max component initial, final = 0.595347 3.06896e-12 Final line search alpha, max atom move = 1 3.06896e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9605 | 0.9605 | 0.9605 | 0.0 | 77.16 Neigh | 0.13287 | 0.13287 | 0.13287 | 0.0 | 10.67 Comm | 0.041585 | 0.041585 | 0.041585 | 0.0 | 3.34 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.09 Other | | 0.1086 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1656046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656046 -380.76841 -380.76841 -132.73574 -593.08111 330.96549 -136.0916 -380.76841 0 1656100 -380.76862 -380.76862 1.5968952 1.4670857 1.4619877 1.8616121 -380.76862 0 1656200 -380.76862 -380.76862 -0.2515897 0.1058326 1.6982836 -2.5588853 -380.76862 0 1656300 -380.76862 -380.76862 -1.7708618 -1.6773499 -2.6462429 -0.9889925 -380.76862 0 1656400 -380.76862 -380.76862 -0.025352922 -0.030440445 -0.0016525203 -0.043965801 -380.76862 0 1656500 -380.76862 -380.76862 -0.0084683824 -0.00056596119 -0.016014789 -0.0088243969 -380.76862 0 1656600 -380.76862 -380.76862 -0.0036775761 -0.0045455879 -0.0024488711 -0.0040382692 -380.76862 0 1656700 -380.76862 -380.76862 -0.00086608695 -0.00071186363 -0.00095435466 -0.00093204257 -380.76862 0 1656800 -380.76862 -380.76862 3.88266e-08 1.1032026e-07 8.6008015e-08 -7.9848476e-08 -380.76862 0 1656900 -380.76862 -380.76862 4.5416676e-09 -6.0903659e-09 5.3705276e-08 -3.3989907e-08 -380.76862 0 1656926 -380.76862 -380.76862 9.0019847e-10 6.2457855e-10 -6.3886583e-10 2.7148827e-09 -380.76862 0 Loop time of 1.00831 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.76840681 -380.768619597 -380.768619597 Force two-norm initial, final = 0.604817 6.23685e-12 Force max component initial, final = 0.517546 2.36897e-12 Final line search alpha, max atom move = 1 2.36897e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87671 | 0.87671 | 0.87671 | 0.0 | 86.95 Neigh | 0.0034018 | 0.0034018 | 0.0034018 | 0.0 | 0.34 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 2.90 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.10 Other | | 0.09778 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656926 -380.76095 -380.76095 41.367196 -367.09755 431.65599 59.543147 -380.76095 0 1657000 -380.76108 -380.76108 -0.035885501 -2.5392672 1.8116983 0.61991244 -380.76108 0 1657100 -380.76108 -380.76108 -0.023789372 0.33142063 -0.55093662 0.14814788 -380.76108 0 1657200 -380.76108 -380.76108 0.081922369 -0.70640614 0.87582001 0.07635323 -380.76108 0 1657300 -380.76108 -380.76108 0.80985169 0.29968163 0.73242354 1.3974499 -380.76108 0 1657400 -380.76108 -380.76108 0.026043737 -0.085111039 0.13703044 0.026211812 -380.76108 0 1657500 -380.76108 -380.76108 0.059575341 0.034366326 0.056301838 0.088057859 -380.76108 0 1657600 -380.76108 -380.76108 0.018488527 0.1141057 -0.0055303893 -0.053109727 -380.76108 0 1657700 -380.76108 -380.76108 -2.6272872e-06 -1.6827364e-05 -2.1090006e-05 3.0035508e-05 -380.76108 0 1657800 -380.76108 -380.76108 -1.8103406e-07 4.9102735e-07 -8.2662906e-07 -2.0750047e-07 -380.76108 0 1657900 -380.76108 -380.76108 -9.4682621e-10 2.0726661e-10 1.4324399e-09 -4.4801851e-09 -380.76108 0 1657902 -380.76108 -380.76108 5.9524531e-09 7.5068921e-09 -1.0058521e-09 1.1356319e-08 -380.76108 0 Loop time of 1.11051 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.76094606 -380.761081994 -380.761081994 Force two-norm initial, final = 0.49733 1.22095e-11 Force max component initial, final = 0.376645 9.90914e-12 Final line search alpha, max atom move = 1 9.90914e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96795 | 0.96795 | 0.96795 | 0.0 | 87.16 Neigh | 0.003207 | 0.003207 | 0.003207 | 0.0 | 0.29 Comm | 0.031998 | 0.031998 | 0.031998 | 0.0 | 2.88 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.10 Other | | 0.1061 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657902 -380.77411 -380.77411 -87.142067 -45.443718 -112.7429 -103.23958 -380.77411 0 1658000 -380.77413 -380.77413 -2.2885002 -2.2670614 -2.9064131 -1.6920261 -380.77413 0 1658100 -380.77413 -380.77413 -1.3605696 -1.2166709 -1.3920934 -1.4729445 -380.77413 0 1658200 -380.77413 -380.77413 -0.30656322 -0.32363678 -0.3004865 -0.29556638 -380.77413 0 1658300 -380.77413 -380.77413 0.00022687935 -0.026038157 0.040739056 -0.014020261 -380.77413 0 1658400 -380.77413 -380.77413 -1.3643731e-06 -3.4663051e-06 -1.1530468e-05 1.0903653e-05 -380.77413 0 1658500 -380.77413 -380.77413 5.4130451e-09 6.2005244e-09 1.5342407e-09 8.5043701e-09 -380.77413 0 1658557 -380.77413 -380.77413 -2.0380764e-08 -2.4962655e-08 -1.7650613e-08 -1.8529024e-08 -380.77413 0 Loop time of 0.757842 on 1 procs for 655 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 = -380.774110112 -380.774133881 -380.774133881 Force two-norm initial, final = 0.139685 3.14267e-11 Force max component initial, final = 0.0983776 2.17805e-11 Final line search alpha, max atom move = 1 2.17805e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64709 | 0.64709 | 0.64709 | 0.0 | 85.39 Neigh | 0.015111 | 0.015111 | 0.015111 | 0.0 | 1.99 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 2.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.10 Other | | 0.07225 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658557 -380.74359 -380.74359 225.99488 -86.299466 537.96923 226.31488 -380.74359 0 1658600 -380.74378 -380.74378 0.61816931 -20.149573 14.040766 7.9633151 -380.74378 0 1658700 -380.74379 -380.74379 -0.42390543 0.83993981 -0.42812349 -1.6835326 -380.74379 0 1658800 -380.74379 -380.74379 -0.29371518 -0.30235612 -0.29856086 -0.28022857 -380.74379 0 1658900 -380.74379 -380.74379 0.0062045061 -0.15696007 -0.02863752 0.2042111 -380.74379 0 1659000 -380.74379 -380.74379 0.0018925103 0.00052107911 0.002725452 0.0024309999 -380.74379 0 1659100 -380.74379 -380.74379 1.9697892e-05 2.3527407e-05 8.7702809e-05 -5.2136542e-05 -380.74379 0 1659200 -380.74379 -380.74379 -1.0955348e-05 -1.2594049e-05 -9.6057619e-06 -1.0666232e-05 -380.74379 0 1659300 -380.74379 -380.74379 -5.7179606e-10 4.6586909e-09 4.2602218e-09 -1.0634301e-08 -380.74379 0 1659318 -380.74379 -380.74379 -7.4990544e-09 -9.5506944e-09 1.8942783e-08 -3.1889252e-08 -380.74379 0 Loop time of 0.931696 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.743588916 -380.743788899 -380.743788899 Force two-norm initial, final = 0.515656 3.62119e-11 Force max component initial, final = 0.469395 2.78273e-11 Final line search alpha, max atom move = 1 2.78273e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79819 | 0.79819 | 0.79819 | 0.0 | 85.67 Neigh | 0.015873 | 0.015873 | 0.015873 | 0.0 | 1.70 Comm | 0.027473 | 0.027473 | 0.027473 | 0.0 | 2.95 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.10 Other | | 0.08907 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659318 -380.69342 -380.69342 361.79036 117.97294 573.89275 393.50541 -380.69342 0 1659400 -380.69389 -380.69389 -7.777577 -15.947088 -9.0559077 1.6702648 -380.69389 0 1659500 -380.69389 -380.69389 1.4848932 5.466661 1.9909521 -3.0029336 -380.69389 0 1659600 -380.69389 -380.69389 0.27586518 -2.1727042 0.23318301 2.7671167 -380.69389 0 1659700 -380.69389 -380.69389 -0.26025925 0.23436412 -0.39284206 -0.6222998 -380.69389 0 1659800 -380.69389 -380.69389 -0.077632032 -0.054103847 -0.09512188 -0.083670369 -380.69389 0 1659900 -380.69389 -380.69389 -0.00053813733 -0.00056115823 -0.0020962864 0.0010430326 -380.69389 0 1660000 -380.69389 -380.69389 4.2496221e-05 1.2299615e-06 -4.4602433e-06 0.00013071895 -380.69389 0 1660100 -380.69389 -380.69389 4.6785198e-09 1.5965788e-08 1.1864747e-08 -1.3794976e-08 -380.69389 0 1660113 -380.69389 -380.69389 -3.8891009e-08 -3.6981561e-08 -3.5421846e-08 -4.4269619e-08 -380.69389 0 Loop time of 0.978612 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693424714 -380.693890642 -380.693890642 Force two-norm initial, final = 0.618756 6.67495e-11 Force max component initial, final = 0.500818 3.86385e-11 Final line search alpha, max atom move = 1 3.86385e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83316 | 0.83316 | 0.83316 | 0.0 | 85.14 Neigh | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.35 Comm | 0.02889 | 0.02889 | 0.02889 | 0.0 | 2.95 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.0925 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1660113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660113 -380.63146 -380.63146 413.24147 154.49749 540.15734 545.06959 -380.63146 0 1660200 -380.63248 -380.63248 -0.53272268 5.9226586 7.5057017 -15.026528 -380.63248 0 1660300 -380.6325 -380.6325 0.077711696 -4.5571639 4.6324796 0.1578194 -380.6325 0 1660400 -380.6325 -380.6325 1.9472754 1.8245823 2.958742 1.058502 -380.6325 0 1660500 -380.6325 -380.6325 1.2662541 1.3915127 1.2522487 1.155001 -380.6325 0 1660600 -380.6325 -380.6325 0.015615445 0.014618034 0.019722282 0.012506018 -380.6325 0 1660700 -380.6325 -380.6325 -0.00015828669 -0.00029142485 8.0424681e-05 -0.00026385991 -380.6325 0 1660800 -380.6325 -380.6325 2.1500025e-08 3.5304642e-07 -3.1365474e-07 2.5108398e-08 -380.6325 0 1660900 -380.6325 -380.6325 -3.2437393e-09 6.0483606e-09 -8.0781913e-09 -7.7013871e-09 -380.6325 0 1660982 -380.6325 -380.6325 2.9651204e-09 7.2721848e-09 -5.6660487e-10 2.1897812e-09 -380.6325 0 Loop time of 1.08957 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 = -380.631461021 -380.632497252 -380.632497252 Force two-norm initial, final = 0.690146 9.91179e-12 Force max component initial, final = 0.475786 6.35017e-12 Final line search alpha, max atom move = 1 6.35017e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90004 | 0.90004 | 0.90004 | 0.0 | 82.61 Neigh | 0.056379 | 0.056379 | 0.056379 | 0.0 | 5.17 Comm | 0.03325 | 0.03325 | 0.03325 | 0.0 | 3.05 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.09 Other | | 0.09871 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1660982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660982 -380.56674 -380.56674 277.4731 -159.80405 435.24632 556.97701 -380.56674 0 1661000 -380.56776 -380.56776 18.566917 -3.0033607 30.804379 27.899732 -380.56776 0 1661100 -380.56796 -380.56796 5.7544876 2.0947435 2.5803351 12.588384 -380.56796 0 1661200 -380.56797 -380.56797 -0.81620873 -0.18430741 -2.9742299 0.70991111 -380.56797 0 1661300 -380.56797 -380.56797 -0.010304549 0.022073282 -0.017665172 -0.035321758 -380.56797 0 1661400 -380.56797 -380.56797 7.7648496e-07 1.3440595e-06 1.7361889e-06 -7.5079353e-07 -380.56797 0 1661500 -380.56797 -380.56797 1.2956344e-08 1.3747691e-07 -1.2684957e-07 2.824169e-08 -380.56797 0 1661550 -380.56797 -380.56797 8.0698586e-09 2.027081e-08 7.4465804e-10 3.1941076e-09 -380.56797 0 Loop time of 0.778209 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.566736898 -380.567965723 -380.567965723 Force two-norm initial, final = 0.641325 2.37238e-11 Force max component initial, final = 0.486326 1.77072e-11 Final line search alpha, max atom move = 1 1.77072e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60615 | 0.60615 | 0.60615 | 0.0 | 77.89 Neigh | 0.077636 | 0.077636 | 0.077636 | 0.0 | 9.98 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 3.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06833 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661550 -380.5036 -380.5036 83.450431 -516.22128 311.7316 454.84097 -380.5036 0 1661600 -380.50447 -380.50447 30.315372 29.322624 35.63008 25.993412 -380.50447 0 1661700 -380.50452 -380.50452 4.103485 3.0771248 1.6612461 7.572084 -380.50452 0 1661800 -380.50452 -380.50452 2.5099183 2.2592143 2.352649 2.9178917 -380.50452 0 1661900 -380.50452 -380.50452 0.51818213 1.8067245 1.7022512 -1.9544293 -380.50452 0 1662000 -380.50452 -380.50452 -0.0067748413 -0.066872861 0.040081917 0.0064664192 -380.50452 0 1662100 -380.50452 -380.50452 -0.0040742628 -0.05575169 0.065167046 -0.021638144 -380.50452 0 1662200 -380.50452 -380.50452 -5.2476797e-05 0.004260316 -0.0012007601 -0.0032169863 -380.50452 0 1662300 -380.50452 -380.50452 -6.0275021e-06 -5.287755e-05 5.7775787e-05 -2.2980744e-05 -380.50452 0 1662369 -380.50452 -380.50452 -5.7957048e-08 -1.7845758e-06 -1.5548437e-06 3.1655484e-06 -380.50452 0 Loop time of 1.0406 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.503601326 -380.504520385 -380.504520385 Force two-norm initial, final = 0.664696 3.47097e-09 Force max component initial, final = 0.450838 2.76408e-09 Final line search alpha, max atom move = 1 2.76408e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8169 | 0.8169 | 0.8169 | 0.0 | 78.50 Neigh | 0.099571 | 0.099571 | 0.099571 | 0.0 | 9.57 Comm | 0.033715 | 0.033715 | 0.033715 | 0.0 | 3.24 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.09 Other | | 0.08934 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662369 -380.44935 -380.44935 19.940916 -509.03996 206.77345 362.08925 -380.44935 0 1662400 -380.44989 -380.44989 6.6801325 -4.3489963 -24.965166 49.35456 -380.44989 0 1662500 -380.44996 -380.44996 -5.2852976 -3.5783496 -8.5833743 -3.6941689 -380.44996 0 1662600 -380.44996 -380.44996 0.26430398 -1.796029 1.4778365 1.1111044 -380.44996 0 1662700 -380.44996 -380.44996 0.22755155 0.14943686 0.21562472 0.31759307 -380.44996 0 1662800 -380.44996 -380.44996 -0.00015157322 9.5189305e-06 0.0002645122 -0.0007287508 -380.44996 0 1662900 -380.44996 -380.44996 -2.421825e-06 -2.210764e-06 -1.5342682e-06 -3.5204427e-06 -380.44996 0 1662995 -380.44996 -380.44996 8.8534991e-09 3.9634633e-09 1.3695223e-08 8.9018106e-09 -380.44996 0 Loop time of 0.798264 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.449352461 -380.449963503 -380.449963503 Force two-norm initial, final = 0.578075 1.54764e-11 Force max component initial, final = 0.444606 1.19607e-11 Final line search alpha, max atom move = 1 1.19607e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67119 | 0.67119 | 0.67119 | 0.0 | 84.08 Neigh | 0.028221 | 0.028221 | 0.028221 | 0.0 | 3.54 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 3.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.07405 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662995 -380.41411 -380.41411 8.7493574 -317.44721 100.7573 242.93798 -380.41411 0 1663000 -380.41427 -380.41427 2.9001577 60.764472 33.053559 -85.117558 -380.41427 0 1663100 -380.41437 -380.41437 2.2353219 1.1972388 6.0847036 -0.57597678 -380.41437 0 1663200 -380.41437 -380.41437 2.7479162 3.5312459 0.89893874 3.8135639 -380.41437 0 1663300 -380.41437 -380.41437 -0.65933405 0.081561046 -0.97032871 -1.0892345 -380.41437 0 1663400 -380.41437 -380.41437 -0.011397438 -0.022507462 0.0038248592 -0.015509712 -380.41437 0 1663500 -380.41437 -380.41437 5.9568118e-05 -0.00025205883 0.00045741484 -2.6651651e-05 -380.41437 0 1663556 -380.41437 -380.41437 4.080087e-06 1.2869193e-05 -3.3257803e-06 2.6968477e-06 -380.41437 0 Loop time of 0.706181 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414106474 -380.414370576 -380.414370576 Force two-norm initial, final = 0.362136 1.18932e-08 Force max component initial, final = 0.27728 1.12434e-08 Final line search alpha, max atom move = 1 1.12434e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59268 | 0.59268 | 0.59268 | 0.0 | 83.93 Neigh | 0.026396 | 0.026396 | 0.026396 | 0.0 | 3.74 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 2.98 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.06529 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 45 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663556 -380.40448 -380.40448 -3.7292246 -75.448364 -13.620717 77.881408 -380.40448 0 1663600 -380.40451 -380.40451 -13.791188 -18.469214 -5.9185292 -16.985821 -380.40451 0 1663700 -380.40452 -380.40452 -0.18262331 0.30719389 -2.1662903 1.3112265 -380.40452 0 1663800 -380.40452 -380.40452 -0.47518465 -0.76578979 -0.28207137 -0.3776928 -380.40452 0 1663900 -380.40452 -380.40452 -0.022838338 -0.0087299867 -0.027820024 -0.031965004 -380.40452 0 1664000 -380.40452 -380.40452 0.00033972815 0.000393798 0.00017648479 0.00044890166 -380.40452 0 1664100 -380.40452 -380.40452 8.4159671e-09 -1.1386671e-08 2.7347502e-08 9.2870703e-09 -380.40452 0 1664135 -380.40452 -380.40452 -8.0021963e-09 4.0173761e-10 -1.4898525e-08 -9.5098013e-09 -380.40452 0 Loop time of 0.71887 on 1 procs for 579 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404478486 -380.4045185 -380.4045185 Force two-norm initial, final = 0.0965131 1.99281e-11 Force max component initial, final = 0.0680296 1.30141e-11 Final line search alpha, max atom move = 1 1.30141e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61448 | 0.61448 | 0.61448 | 0.0 | 85.48 Neigh | 0.014487 | 0.014487 | 0.014487 | 0.0 | 2.02 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 2.93 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06803 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1664135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664135 -380.42134 -380.42134 -30.874466 163.35817 -130.70589 -125.27568 -380.42134 0 1664200 -380.42147 -380.42147 -0.57314006 -1.0352075 1.7685839 -2.4527966 -380.42147 0 1664300 -380.42148 -380.42148 -0.57921511 0.072169937 -0.31661214 -1.4932031 -380.42148 0 1664400 -380.42148 -380.42148 -0.038229538 -0.12625686 0.069790977 -0.058222728 -380.42148 0 1664500 -380.42148 -380.42148 -0.013448293 -0.014945545 -0.01145006 -0.013949274 -380.42148 0 1664600 -380.42148 -380.42148 -1.2360635e-06 -6.3385028e-05 -5.0609859e-05 0.0001102867 -380.42148 0 1664686 -380.42148 -380.42148 -8.7662773e-09 -2.7230297e-09 -2.6170473e-08 2.5946704e-09 -380.42148 0 Loop time of 0.67878 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421335615 -380.421477481 -380.421477481 Force two-norm initial, final = 0.215732 2.35414e-11 Force max component initial, final = 0.142695 2.28607e-11 Final line search alpha, max atom move = 1 2.28607e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58184 | 0.58184 | 0.58184 | 0.0 | 85.72 Neigh | 0.013057 | 0.013057 | 0.013057 | 0.0 | 1.92 Comm | 0.019661 | 0.019661 | 0.019661 | 0.0 | 2.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06346 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1664686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664686 -380.46009 -380.46009 -78.570466 353.08575 -245.76456 -343.03259 -380.46009 0 1664700 -380.46053 -380.46053 0.55171034 35.662177 -34.848186 0.84114054 -380.46053 0 1664800 -380.46066 -380.46066 -0.12075146 0.13010846 -0.35311216 -0.13925069 -380.46066 0 1664900 -380.46066 -380.46066 -0.068752643 -0.057335064 0.55738477 -0.70630764 -380.46066 0 1665000 -380.46066 -380.46066 -0.00072674184 -0.0023545062 -0.0033692192 0.0035434998 -380.46066 0 1665100 -380.46066 -380.46066 -2.9920727e-06 -1.9509117e-06 -4.4045751e-06 -2.6207313e-06 -380.46066 0 1665200 -380.46066 -380.46066 -8.5737014e-09 1.2201917e-08 -1.4296552e-08 -2.3626468e-08 -380.46066 0 1665224 -380.46066 -380.46066 -1.3471253e-08 -2.0402736e-08 -8.7244024e-09 -1.128662e-08 -380.46066 0 Loop time of 0.687124 on 1 procs for 538 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 = -380.460092689 -380.460663422 -380.460663422 Force two-norm initial, final = 0.485061 2.23302e-11 Force max component initial, final = 0.30841 1.78153e-11 Final line search alpha, max atom move = 1 1.78153e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57362 | 0.57362 | 0.57362 | 0.0 | 83.48 Neigh | 0.029344 | 0.029344 | 0.029344 | 0.0 | 4.27 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 2.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.0629 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665224 -380.51303 -380.51303 -186.73826 361.06603 -365.76041 -555.52038 -380.51303 0 1665300 -380.51415 -380.51415 22.443718 17.692565 42.801462 6.8371271 -380.51415 0 1665400 -380.51418 -380.51418 -0.17252688 -0.42664665 0.17988239 -0.27081637 -380.51418 0 1665500 -380.51418 -380.51418 -0.068575074 -0.13758986 -0.10405947 0.03592411 -380.51418 0 1665600 -380.51418 -380.51418 0.00033076898 0.00050608626 0.00014492182 0.00034129886 -380.51418 0 1665700 -380.51418 -380.51418 -5.4188209e-08 -6.0492567e-08 -4.3458142e-08 -5.8613918e-08 -380.51418 0 1665800 -380.51418 -380.51418 -1.186714e-08 -1.422383e-08 2.1829523e-08 -4.3207112e-08 -380.51418 0 1665885 -380.51418 -380.51418 -2.8732646e-09 1.491599e-10 -1.7449886e-09 -7.023965e-09 -380.51418 0 Loop time of 0.842524 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.513026259 -380.514182882 -380.514182882 Force two-norm initial, final = 0.667953 8.03229e-12 Force max component initial, final = 0.485187 6.13545e-12 Final line search alpha, max atom move = 1 6.13545e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69515 | 0.69515 | 0.69515 | 0.0 | 82.51 Neigh | 0.045012 | 0.045012 | 0.045012 | 0.0 | 5.34 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 3.03 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.07588 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1665885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665885 -380.57408 -380.57408 -397.75995 44.524263 -502.36087 -735.44324 -380.57408 0 1665900 -380.57544 -380.57544 8.0408749 52.68892 -42.736993 14.170697 -380.57544 0 1666000 -380.57577 -380.57577 -4.4334969 -2.4001322 -6.5679573 -4.3324012 -380.57577 0 1666100 -380.57577 -380.57577 0.21205077 2.3735264 -2.1833075 0.44593346 -380.57577 0 1666200 -380.57577 -380.57577 -0.62695858 -2.0062097 0.042675041 0.082658941 -380.57577 0 1666300 -380.57577 -380.57577 0.058990617 0.0014919059 0.056121226 0.11935872 -380.57577 0 1666347 -380.57577 -380.57577 0.0079390672 -0.0084080423 -0.012782555 0.045007799 -380.57577 0 Loop time of 0.592501 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.574076636 -380.575768258 -380.575768258 Force two-norm initial, final = 0.788861 4.22488e-05 Force max component initial, final = 0.642229 3.93033e-05 Final line search alpha, max atom move = 1 3.93033e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49116 | 0.49116 | 0.49116 | 0.0 | 82.90 Neigh | 0.029306 | 0.029306 | 0.029306 | 0.0 | 4.95 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 3.00 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.05361 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666347 -380.63763 -380.63763 -475.31 -123.9817 -609.0047 -692.94359 -380.63763 0 1666400 -380.63885 -380.63885 1.7767058 11.901879 -6.9855411 0.41377983 -380.63885 0 1666500 -380.63888 -380.63888 6.3675495 9.0578236 4.8376088 5.2072162 -380.63888 0 1666600 -380.63889 -380.63889 1.5254222 2.0977576 1.9287156 0.54979321 -380.63889 0 1666700 -380.63889 -380.63889 -0.013714763 -0.40423714 0.29717189 0.065920959 -380.63889 0 1666800 -380.63889 -380.63889 0.00063108 0.00068751928 0.00057013565 0.00063558507 -380.63889 0 1666900 -380.63889 -380.63889 -1.1049217e-07 1.0681539e-06 -8.2740008e-07 -5.7223032e-07 -380.63889 0 1666978 -380.63889 -380.63889 2.8984136e-09 -3.9283073e-08 -1.6832242e-08 6.4810556e-08 -380.63889 0 Loop time of 0.795286 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637626207 -380.638888399 -380.638888399 Force two-norm initial, final = 0.820305 6.85399e-11 Force max component initial, final = 0.604945 5.65739e-11 Final line search alpha, max atom move = 1 5.65739e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66765 | 0.66765 | 0.66765 | 0.0 | 83.95 Neigh | 0.031046 | 0.031046 | 0.031046 | 0.0 | 3.90 Comm | 0.023383 | 0.023383 | 0.023383 | 0.0 | 2.94 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.07232 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1666978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666978 -380.69032 -380.69032 -361.59899 29.445956 -644.5834 -469.65954 -380.69032 0 1667000 -380.69079 -380.69079 22.995889 19.109786 27.991652 21.88623 -380.69079 0 1667100 -380.69085 -380.69085 -0.21483652 -0.51565109 0.13315856 -0.26201704 -380.69085 0 1667200 -380.69085 -380.69085 -1.3990124 -0.58788018 -2.0460147 -1.5631422 -380.69085 0 1667300 -380.69085 -380.69085 -0.21566141 -0.30573059 -0.14088846 -0.20036518 -380.69085 0 1667400 -380.69085 -380.69085 0.00020353281 -0.014919819 -0.02242069 0.037951108 -380.69085 0 1667500 -380.69085 -380.69085 0.063690579 0.083066985 0.13247081 -0.024466057 -380.69085 0 1667600 -380.69085 -380.69085 -0.0073580792 -0.013789816 -0.0016742688 -0.0066101523 -380.69085 0 1667700 -380.69085 -380.69085 0.0004116193 0.0017679948 -0.001021136 0.00048799909 -380.69085 0 1667800 -380.69085 -380.69085 3.6946876e-07 1.7192845e-07 6.8325108e-07 2.5322674e-07 -380.69085 0 1667900 -380.69085 -380.69085 6.160849e-10 -7.316067e-10 -1.9985397e-09 4.5784011e-09 -380.69085 0 1667935 -380.69085 -380.69085 1.8190119e-09 2.4615864e-09 5.4562708e-10 2.4498223e-09 -380.69085 0 Loop time of 1.17871 on 1 procs for 957 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.690319453 -380.690853311 -380.690853311 Force two-norm initial, final = 0.699587 3.54665e-12 Force max component initial, final = 0.562555 2.14743e-12 Final line search alpha, max atom move = 1 2.14743e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 85.49 Neigh | 0.026341 | 0.026341 | 0.026341 | 0.0 | 2.23 Comm | 0.03421 | 0.03421 | 0.03421 | 0.0 | 2.90 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.10 Other | | 0.1091 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1667935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667935 -380.72044 -380.72044 -193.37589 273.37049 -613.602 -239.89618 -380.72044 0 1668000 -380.72069 -380.72069 -0.57990682 -3.700163 3.3762598 -1.4158173 -380.72069 0 1668100 -380.7207 -380.7207 0.90359654 0.52427256 2.2097021 -0.023184989 -380.7207 0 1668200 -380.7207 -380.7207 0.041540382 -0.046499042 0.027000031 0.14412016 -380.7207 0 1668300 -380.7207 -380.7207 0.002605657 0.0023727192 0.0029271256 0.0025171263 -380.7207 0 1668329 -380.7207 -380.7207 0.01885562 0.022313423 0.011809396 0.02244404 -380.7207 0 Loop time of 0.482159 on 1 procs for 394 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 = -380.720441684 -380.720696639 -380.720696639 Force two-norm initial, final = 0.62318 2.95161e-05 Force max component initial, final = 0.535396 1.95821e-05 Final line search alpha, max atom move = 1 1.95821e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41622 | 0.41622 | 0.41622 | 0.0 | 86.32 Neigh | 0.0059097 | 0.0059097 | 0.0059097 | 0.0 | 1.23 Comm | 0.013831 | 0.013831 | 0.013831 | 0.0 | 2.87 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.11 Other | | 0.0456 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668329 -380.72235 -380.72235 -9.3755 520.34476 -534.98909 -13.482166 -380.72235 0 1668400 -380.72256 -380.72256 -8.6626728 -9.355582 -10.71108 -5.9213568 -380.72256 0 1668500 -380.72257 -380.72257 0.38193542 -1.4399433 0.17426809 2.4114814 -380.72257 0 1668600 -380.72257 -380.72257 0.50711099 1.4413021 0.6777522 -0.59772131 -380.72257 0 1668700 -380.72257 -380.72257 0.10649465 0.10614909 0.12320383 0.090131031 -380.72257 0 1668800 -380.72257 -380.72257 -0.00013643373 0.0010469476 0.00029768513 -0.0017539339 -380.72257 0 1668900 -380.72257 -380.72257 1.7216459e-05 5.5028301e-05 3.3544061e-05 -3.6922985e-05 -380.72257 0 Loop time of 0.701355 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.722352897 -380.722567001 -380.722567001 Force two-norm initial, final = 0.651361 6.94292e-08 Force max component initial, final = 0.466748 4.79891e-08 Final line search alpha, max atom move = 1 4.79891e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61108 | 0.61108 | 0.61108 | 0.0 | 87.13 Neigh | 0.0026691 | 0.0026691 | 0.0026691 | 0.0 | 0.38 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 2.81 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.06706 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 1668900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668900 -380.69372 -380.69372 154.93078 693.2138 -434.69443 206.27296 -380.69372 0 1669000 -380.69403 -380.69403 4.0051163 3.2919533 2.6232005 6.1001951 -380.69403 0 1669100 -380.69403 -380.69403 1.1300016 3.7105639 0.44725312 -0.7678121 -380.69403 0 1669200 -380.69403 -380.69403 -0.0011356787 0.09559919 0.19505981 -0.29406603 -380.69403 0 1669300 -380.69403 -380.69403 -0.00028836311 -0.00022023833 -0.00032879026 -0.00031606073 -380.69403 0 1669321 -380.69403 -380.69403 2.7876028e-05 4.4818591e-05 2.8237729e-05 1.0571766e-05 -380.69403 0 Loop time of 0.542821 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693723711 -380.694033736 -380.694033736 Force two-norm initial, final = 0.736694 5.97667e-08 Force max component initial, final = 0.604786 3.90871e-08 Final line search alpha, max atom move = 1 3.90871e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45914 | 0.45914 | 0.45914 | 0.0 | 84.58 Neigh | 0.016991 | 0.016991 | 0.016991 | 0.0 | 3.13 Comm | 0.0159 | 0.0159 | 0.0159 | 0.0 | 2.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.05019 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669321 -380.6338 -380.6338 257.37518 719.8185 -336.52236 388.82941 -380.6338 0 1669400 -380.63428 -380.63428 6.5574057 5.5577399 6.8871192 7.227358 -380.63428 0 1669500 -380.63428 -380.63428 1.1242504 0.2703929 1.4987239 1.6036345 -380.63428 0 1669600 -380.63428 -380.63428 0.049302422 0.058530041 -0.091171419 0.18054864 -380.63428 0 1669700 -380.63428 -380.63428 0.00097318217 -0.00043953719 6.3345057e-05 0.0032957387 -380.63428 0 1669800 -380.63428 -380.63428 4.3890714e-06 1.0501432e-06 7.2279987e-06 4.8890723e-06 -380.63428 0 1669900 -380.63428 -380.63428 1.079835e-09 1.3863254e-08 -4.1629724e-09 -6.4607768e-09 -380.63428 0 1669949 -380.63428 -380.63428 1.9953031e-09 3.6230874e-09 5.0517314e-09 -2.6889097e-09 -380.63428 0 Loop time of 0.76676 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.633801097 -380.634282025 -380.634282025 Force two-norm initial, final = 0.773433 6.36002e-12 Force max component initial, final = 0.628058 4.41015e-12 Final line search alpha, max atom move = 1 4.41015e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65444 | 0.65444 | 0.65444 | 0.0 | 85.35 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.40 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 2.89 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.0709 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669949 -380.54298 -380.54298 283.75998 601.77231 -255.94239 505.45002 -380.54298 0 1670000 -380.54365 -380.54365 -72.44307 -68.733277 -93.32013 -55.275804 -380.54365 0 1670100 -380.54367 -380.54367 0.42167021 3.791455 -2.0869567 -0.43948762 -380.54367 0 1670200 -380.54367 -380.54367 0.2584665 -0.15105514 0.92334882 0.003105814 -380.54367 0 1670300 -380.54367 -380.54367 -0.0031691702 -0.00096765789 -0.0063170959 -0.0022227566 -380.54367 0 1670400 -380.54367 -380.54367 5.8614261e-06 1.2059089e-05 3.9643433e-05 -3.4118244e-05 -380.54367 0 1670481 -380.54367 -380.54367 1.1028615e-09 5.5220019e-09 5.0084093e-09 -7.2218267e-09 -380.54367 0 Loop time of 0.647199 on 1 procs for 532 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 = -380.542977418 -380.543670125 -380.543670125 Force two-norm initial, final = 0.724819 1.33743e-11 Force max component initial, final = 0.525146 6.30235e-12 Final line search alpha, max atom move = 1 6.30235e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54243 | 0.54243 | 0.54243 | 0.0 | 83.81 Neigh | 0.026666 | 0.026666 | 0.026666 | 0.0 | 4.12 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 2.99 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.09 Other | | 0.05802 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 49 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 : 1670481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670481 -380.42348 -380.42348 244.49729 368.64319 -205.62795 570.47663 -380.42348 0 1670500 -380.42434 -380.42434 20.648369 14.623626 26.332368 20.989113 -380.42434 0 1670600 -380.4245 -380.4245 -8.2576147 -9.8084633 -9.4645204 -5.4998605 -380.4245 0 1670700 -380.42451 -380.42451 1.1555646 -0.75834914 2.8308987 1.3941442 -380.42451 0 1670800 -380.42451 -380.42451 0.17759004 0.31186008 -0.16031528 0.38122532 -380.42451 0 1670900 -380.42451 -380.42451 0.11754417 0.14562113 0.16539437 0.041617001 -380.42451 0 1671000 -380.42451 -380.42451 3.2346597e-05 -1.1712988e-05 2.9928239e-05 7.8824541e-05 -380.42451 0 1671100 -380.42451 -380.42451 3.4742804e-07 -5.7462562e-06 -9.2444338e-06 1.6032974e-05 -380.42451 0 1671200 -380.42451 -380.42451 -1.7813839e-07 -1.1828314e-07 -3.1092329e-07 -1.0520873e-07 -380.42451 0 1671300 -380.42451 -380.42451 1.4638083e-10 3.8332791e-09 -7.6659432e-09 4.2718066e-09 -380.42451 0 1671400 -380.42451 -380.42451 -2.0433649e-09 -8.4209978e-09 -4.4117441e-09 6.7026471e-09 -380.42451 0 1671500 -380.42451 -380.42451 -3.9979747e-09 -4.4675905e-09 -7.7139297e-09 1.8759609e-10 -380.42451 0 1671543 -380.42451 -380.42451 8.5045634e-10 1.2704271e-09 6.1259889e-10 6.6834299e-10 -380.42451 0 Loop time of 1.33377 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423483224 -380.42450889 -380.42450889 Force two-norm initial, final = 0.627075 1.82131e-12 Force max component initial, final = 0.49793 1.10888e-12 Final line search alpha, max atom move = 1 1.10888e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 85.01 Neigh | 0.036432 | 0.036432 | 0.036432 | 0.0 | 2.73 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 2.90 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.09 Other | | 0.1233 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671543 -380.27914 -380.27914 137.30173 -2.5739729 -202.4851 616.96426 -380.27914 0 1671600 -380.28074 -380.28074 -2.0672774 30.906122 0.70385661 -37.811811 -380.28074 0 1671700 -380.28079 -380.28079 0.67725039 0.8624534 0.61087187 0.55842588 -380.28079 0 1671800 -380.28079 -380.28079 0.025185516 0.028815627 0.022333878 0.024407043 -380.28079 0 1671900 -380.28079 -380.28079 -5.4697497e-06 -0.00028265002 -0.00018630582 0.00045254659 -380.28079 0 1672000 -380.28079 -380.28079 1.6876983e-07 -5.3703436e-07 7.9991448e-07 2.4342938e-07 -380.28079 0 1672100 -380.28079 -380.28079 -3.3232865e-08 -3.5192648e-08 3.9830685e-09 -6.8489015e-08 -380.28079 0 1672200 -380.28079 -380.28079 3.8236738e-09 9.4368791e-09 1.2056249e-09 8.2851742e-10 -380.28079 0 1672237 -380.28079 -380.28079 -1.9048881e-09 -2.819257e-09 -8.5001862e-10 -2.0453886e-09 -380.28079 0 Loop time of 0.869019 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 = -380.279142603 -380.280788198 -380.280788198 Force two-norm initial, final = 0.581132 3.59593e-12 Force max component initial, final = 0.538605 2.46173e-12 Final line search alpha, max atom move = 1 2.46173e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72363 | 0.72363 | 0.72363 | 0.0 | 83.27 Neigh | 0.040087 | 0.040087 | 0.040087 | 0.0 | 4.61 Comm | 0.026009 | 0.026009 | 0.026009 | 0.0 | 2.99 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07833 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1672237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672237 -380.11514 -380.11514 40.697255 -352.1721 -194.1908 668.45466 -380.11514 0 1672300 -380.11782 -380.11782 8.1660869 -6.1636531 46.243088 -15.581174 -380.11782 0 1672400 -380.11788 -380.11788 0.15570772 -0.19357693 -1.0418848 1.7025849 -380.11788 0 1672500 -380.11789 -380.11789 0.77286269 1.7379555 0.77935672 -0.19872412 -380.11789 0 1672600 -380.11789 -380.11789 0.030059564 -0.29206298 -0.49115073 0.87339241 -380.11789 0 1672700 -380.11789 -380.11789 -0.0020917339 -0.013275585 -0.0027051706 0.0097055538 -380.11789 0 1672800 -380.11789 -380.11789 -0.00081032179 -0.00094855673 -2.8894289e-05 -0.0014535144 -380.11789 0 1672900 -380.11789 -380.11789 -0.00014452094 -0.00040224634 0.00031677791 -0.00034809439 -380.11789 0 1672928 -380.11789 -380.11789 -7.2263911e-05 -3.6993155e-05 -0.00024046272 6.0664144e-05 -380.11789 0 Loop time of 0.902187 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.115136129 -380.117887736 -380.117887736 Force two-norm initial, final = 0.700275 2.25571e-07 Force max component initial, final = 0.583643 2.09989e-07 Final line search alpha, max atom move = 1 2.09989e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72167 | 0.72167 | 0.72167 | 0.0 | 79.99 Neigh | 0.073645 | 0.073645 | 0.073645 | 0.0 | 8.16 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 3.14 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.09 Other | | 0.07755 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672928 -379.94035 -379.94035 45.732835 -470.36451 -110.39815 717.96117 -379.94035 0 1673000 -379.94447 -379.94447 26.333022 17.961506 32.308406 28.729153 -379.94447 0 1673100 -379.9446 -379.9446 -3.3367324 1.3523356 2.8108689 -14.173402 -379.9446 0 1673200 -379.9446 -379.9446 -1.1685986 -1.1830536 -3.1698769 0.84713482 -379.9446 0 1673300 -379.9446 -379.9446 3.7590686 4.040128 4.0814675 3.1556103 -379.9446 0 1673400 -379.9446 -379.9446 0.88609252 0.55539053 1.163024 0.93986309 -379.9446 0 1673500 -379.9446 -379.9446 0.19700512 0.13248457 0.48543568 -0.026904879 -379.9446 0 1673600 -379.9446 -379.9446 -0.009915008 -0.022856047 0.030203269 -0.037092246 -379.9446 0 Loop time of 0.945324 on 1 procs for 672 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 = -379.940347205 -379.944600788 -379.944600788 Force two-norm initial, final = 0.781283 6.2462e-05 Force max component initial, final = 0.62696 3.23805e-05 Final line search alpha, max atom move = 1 3.23805e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73716 | 0.73716 | 0.73716 | 0.0 | 77.98 Neigh | 0.09717 | 0.09717 | 0.09717 | 0.0 | 10.28 Comm | 0.030028 | 0.030028 | 0.030028 | 0.0 | 3.18 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.08 Other | | 0.08003 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 158 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 : 1673600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673600 -379.76681 -379.76681 107.67871 -409.21098 -1.8774967 734.12461 -379.76681 0 1673700 -379.77234 -379.77234 -57.74251 -70.512629 -46.222032 -56.492868 -379.77234 0 1673800 -379.77239 -379.77239 -0.65407862 2.3793793 -7.2422409 2.9006258 -379.77239 0 1673900 -379.77239 -379.77239 1.1738116 -3.7261115 2.0912939 5.1562526 -379.77239 0 1674000 -379.77239 -379.77239 -0.72909992 -1.0002275 -0.41985027 -0.76722203 -379.77239 0 1674100 -379.77239 -379.77239 0.013638564 -0.029612684 0.036688907 0.03383947 -379.77239 0 1674200 -379.77239 -379.77239 0.0016627419 0.0032358674 0.0012858905 0.00046646785 -379.77239 0 1674300 -379.77239 -379.77239 0.0021153022 0.0025006081 -0.00029486235 0.004140161 -379.77239 0 1674400 -379.77239 -379.77239 -2.8090272e-07 -3.0213604e-07 -3.0472087e-07 -2.3585125e-07 -379.77239 0 1674465 -379.77239 -379.77239 -1.9058841e-08 -1.3161572e-08 -9.1340004e-10 -4.3101551e-08 -379.77239 0 Loop time of 1.13833 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.766814979 -379.772390965 -379.772390965 Force two-norm initial, final = 0.767279 4.0022e-11 Force max component initial, final = 0.641232 3.76397e-11 Final line search alpha, max atom move = 1 3.76397e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92024 | 0.92024 | 0.92024 | 0.0 | 80.84 Neigh | 0.081513 | 0.081513 | 0.081513 | 0.0 | 7.16 Comm | 0.035323 | 0.035323 | 0.035323 | 0.0 | 3.10 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.09 Other | | 0.1 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674465 -379.60561 -379.60561 158.557 -289.55435 54.5307 710.69466 -379.60561 0 1674500 -379.6112 -379.6112 15.558339 -96.808927 63.554781 79.929164 -379.6112 0 1674600 -379.61166 -379.61166 -0.93994022 -2.5715134 -2.0692094 1.8209022 -379.61166 0 1674700 -379.61166 -379.61166 0.038698942 -0.24144548 0.021297816 0.33624449 -379.61166 0 1674800 -379.61166 -379.61166 -0.16381259 -0.08383359 -0.026101239 -0.38150295 -379.61166 0 1674900 -379.61166 -379.61166 0.0019607986 0.0020814302 0.0017572082 0.0020437576 -379.61166 0 1675000 -379.61166 -379.61166 2.9600568e-05 3.4868825e-05 2.5927512e-05 2.8005367e-05 -379.61166 0 1675100 -379.61166 -379.61166 -4.2348588e-08 -5.5425848e-08 -2.9927824e-08 -4.1692091e-08 -379.61166 0 1675141 -379.61166 -379.61166 -2.3298527e-08 -1.162885e-08 -3.8849352e-08 -1.941738e-08 -379.61166 0 Loop time of 0.821801 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.605607982 -379.611662759 -379.611662759 Force two-norm initial, final = 0.70985 4.01346e-11 Force max component initial, final = 0.621006 3.3956e-11 Final line search alpha, max atom move = 1 3.3956e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68338 | 0.68338 | 0.68338 | 0.0 | 83.16 Neigh | 0.039137 | 0.039137 | 0.039137 | 0.0 | 4.76 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 3.01 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.07361 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675141 -379.46398 -379.46398 165.49703 -186.05748 15.086503 667.46206 -379.46398 0 1675200 -379.46922 -379.46922 -60.870478 -30.693119 -104.74226 -47.176053 -379.46922 0 1675300 -379.46948 -379.46948 3.8605894 -0.93130222 3.7871252 8.7259452 -379.46948 0 1675400 -379.46953 -379.46953 1.0209727 0.52490703 3.4837003 -0.94568928 -379.46953 0 1675500 -379.46953 -379.46953 1.4285197 1.3026023 1.250357 1.7325997 -379.46953 0 1675600 -379.46953 -379.46953 -0.36471748 -0.12307672 -0.45499916 -0.51607654 -379.46953 0 1675700 -379.46953 -379.46953 -0.0063169365 -0.00084340774 -0.0055701697 -0.012537232 -379.46953 0 1675769 -379.46953 -379.46953 4.1756006e-05 1.4639304e-05 0.00010515559 5.4731243e-06 -379.46953 0 Loop time of 0.872833 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 = -379.463978686 -379.469533901 -379.469533901 Force two-norm initial, final = 0.641543 1.73185e-07 Force max component initial, final = 0.583513 9.19642e-08 Final line search alpha, max atom move = 1 9.19642e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66963 | 0.66963 | 0.66963 | 0.0 | 76.72 Neigh | 0.10145 | 0.10145 | 0.10145 | 0.0 | 11.62 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 3.26 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.08 Other | | 0.07244 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 165 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 : 1675769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675769 -379.34562 -379.34562 140.25136 -131.32191 -80.751149 632.82715 -379.34562 0 1675800 -379.34927 -379.34927 74.516952 113.23065 35.101202 75.219004 -379.34927 0 1675900 -379.3502 -379.3502 -5.3437383 8.1734995 -40.114231 15.909517 -379.3502 0 1676000 -379.35022 -379.35022 -0.57052191 0.80909293 -0.89256002 -1.6280986 -379.35022 0 1676100 -379.35022 -379.35022 1.7361934 4.7671385 -0.028926344 0.47036812 -379.35022 0 1676200 -379.35022 -379.35022 0.56273097 0.020708651 0.85194203 0.81554222 -379.35022 0 1676300 -379.35022 -379.35022 0.0034458839 -0.10297866 0.026901948 0.086414367 -379.35022 0 1676400 -379.35022 -379.35022 0.058583789 0.061860151 0.078404813 0.035486403 -379.35022 0 1676500 -379.35022 -379.35022 -0.054880588 -0.031782593 -0.024190197 -0.10866897 -379.35022 0 1676600 -379.35022 -379.35022 0.00024265718 0.0010654601 -0.00037286335 3.5374769e-05 -379.35022 0 1676700 -379.35022 -379.35022 -3.9552522e-10 -1.4100178e-08 8.0792225e-09 4.8343799e-09 -379.35022 0 1676800 -379.35022 -379.35022 1.5565202e-08 4.1266432e-08 6.2473572e-09 -8.1818272e-10 -379.35022 0 Loop time of 1.35373 on 1 procs for 1031 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.345618726 -379.350221194 -379.350221194 Force two-norm initial, final = 0.597168 3.67577e-11 Force max component initial, final = 0.553517 3.61169e-11 Final line search alpha, max atom move = 1 3.61169e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 82.71 Neigh | 0.070008 | 0.070008 | 0.070008 | 0.0 | 5.17 Comm | 0.040492 | 0.040492 | 0.040492 | 0.0 | 2.99 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.10 Other | | 0.122 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 121 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 : 1676800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676800 -379.25229 -379.25229 81.963538 -170.32376 -179.08738 595.30176 -379.25229 0 1676900 -379.25561 -379.25561 38.800473 69.854728 54.788906 -8.2422154 -379.25561 0 1677000 -379.25565 -379.25565 -0.87497727 2.3541298 -3.0069411 -1.9721205 -379.25565 0 1677100 -379.25565 -379.25565 0.064095673 -0.17740559 0.14203099 0.22766162 -379.25565 0 1677200 -379.25565 -379.25565 0.00031334799 -0.0022312649 -0.001691141 0.0048624499 -379.25565 0 1677300 -379.25565 -379.25565 2.2273991e-06 1.413799e-05 1.906467e-05 -2.6520462e-05 -379.25565 0 1677400 -379.25565 -379.25565 -6.4559931e-08 -5.1849475e-08 1.7536605e-08 -1.5936692e-07 -379.25565 0 1677454 -379.25565 -379.25565 -1.7668748e-08 -5.5146342e-09 -6.6126279e-09 -4.0878982e-08 -379.25565 0 Loop time of 0.826497 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.25228967 -379.255653796 -379.255653796 Force two-norm initial, final = 0.580565 3.84607e-11 Force max component initial, final = 0.520948 3.5767e-11 Final line search alpha, max atom move = 1 3.5767e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66687 | 0.66687 | 0.66687 | 0.0 | 80.69 Neigh | 0.061084 | 0.061084 | 0.061084 | 0.0 | 7.39 Comm | 0.025643 | 0.025643 | 0.025643 | 0.0 | 3.10 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.07205 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1677454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677454 -379.18274 -379.18274 -34.21816 -381.76315 -220.23695 499.34563 -379.18274 0 1677500 -379.18424 -379.18424 -1.7202361 -50.780081 -34.742907 80.362279 -379.18424 0 1677600 -379.18453 -379.18453 1.7339823 1.6768529 1.1701806 2.3549136 -379.18453 0 1677700 -379.18453 -379.18453 -0.10988144 -0.93080018 -0.33321654 0.93437241 -379.18453 0 1677800 -379.18453 -379.18453 0.019021538 0.0032324587 0.056623 -0.0027908443 -379.18453 0 1677900 -379.18453 -379.18453 2.1681932e-07 3.7403988e-06 2.8996869e-06 -5.9896277e-06 -379.18453 0 1677921 -379.18453 -379.18453 -4.3565779e-05 -5.9347789e-06 -9.8252356e-05 -2.6510201e-05 -379.18453 0 Loop time of 0.616635 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.182738132 -379.184529642 -379.184529642 Force two-norm initial, final = 0.589555 1.6947e-07 Force max component initial, final = 0.437155 8.60393e-08 Final line search alpha, max atom move = 1 8.60393e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49673 | 0.49673 | 0.49673 | 0.0 | 80.56 Neigh | 0.045625 | 0.045625 | 0.045625 | 0.0 | 7.40 Comm | 0.019333 | 0.019333 | 0.019333 | 0.0 | 3.14 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05429 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1677921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677921 -379.13269 -379.13269 -139.47174 -563.32027 -205.36223 350.26729 -379.13269 0 1678000 -379.1333 -379.1333 6.1641427 8.059278 21.329528 -10.896378 -379.1333 0 1678100 -379.13337 -379.13337 -2.0272738 -7.555131 -5.8753891 7.3486987 -379.13337 0 1678200 -379.13337 -379.13337 -0.46315151 -0.55080898 -2.009098 1.1704525 -379.13337 0 1678300 -379.13337 -379.13337 -0.068994257 -0.13650979 -0.21578446 0.14531148 -379.13337 0 1678400 -379.13337 -379.13337 -0.032769235 0.020306262 -0.098365514 -0.020248454 -379.13337 0 1678500 -379.13337 -379.13337 -0.012453835 -0.004007349 0.0046008763 -0.037955032 -379.13337 0 1678600 -379.13337 -379.13337 -0.00067100311 -0.0012133671 8.5540319e-05 -0.00088518257 -379.13337 0 1678700 -379.13337 -379.13337 1.1670264e-06 -5.7417995e-06 -6.2926375e-06 1.5535516e-05 -379.13337 0 1678800 -379.13337 -379.13337 -4.2163666e-08 -1.785738e-07 -1.6554647e-07 2.1762927e-07 -379.13337 0 1678900 -379.13337 -379.13337 -4.7040255e-08 -2.9386123e-08 -5.5993111e-08 -5.5741531e-08 -379.13337 0 1679000 -379.13337 -379.13337 -5.0048194e-09 -5.3293054e-09 -4.4326144e-09 -5.2525385e-09 -379.13337 0 1679043 -379.13337 -379.13337 2.3695365e-09 3.0098365e-10 3.4236531e-09 3.3839728e-09 -379.13337 0 Loop time of 1.41523 on 1 procs for 1122 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.132689598 -379.133368317 -379.133368317 Force two-norm initial, final = 0.609546 4.71334e-12 Force max component initial, final = 0.493271 2.99808e-12 Final line search alpha, max atom move = 1 2.99808e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1718 | 1.1718 | 1.1718 | 0.0 | 82.80 Neigh | 0.073389 | 0.073389 | 0.073389 | 0.0 | 5.19 Comm | 0.042474 | 0.042474 | 0.042474 | 0.0 | 3.00 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.09 Other | | 0.1261 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679043 -379.10199 -379.10199 -121.60666 -430.85992 -147.14202 213.18197 -379.10199 0 1679100 -379.10221 -379.10221 9.2532031 4.911943 5.6059553 17.241711 -379.10221 0 1679200 -379.10222 -379.10222 -1.4576195 -3.9691938 3.2608438 -3.6645085 -379.10222 0 1679300 -379.10223 -379.10223 3.5437585 3.2991694 2.5779952 4.7541109 -379.10223 0 1679400 -379.10223 -379.10223 7.7506711 8.0089266 2.2863423 12.956744 -379.10223 0 1679500 -379.10223 -379.10223 -0.21101596 -0.60919237 0.084833582 -0.10868909 -379.10223 0 1679600 -379.10223 -379.10223 0.0050590971 -0.052524191 0.058917713 0.0087837695 -379.10223 0 1679700 -379.10223 -379.10223 0.0011189041 0.00077798456 0.0016187837 0.00095994385 -379.10223 0 1679800 -379.10223 -379.10223 -1.9008664e-06 -3.4485327e-06 3.2685183e-06 -5.5225847e-06 -379.10223 0 1679891 -379.10223 -379.10223 2.6925342e-09 -5.0367592e-10 3.3586213e-09 5.2226573e-09 -379.10223 0 Loop time of 1.04711 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.101993971 -379.10223011 -379.10223011 Force two-norm initial, final = 0.440778 1.42489e-11 Force max component initial, final = 0.377297 4.57232e-12 Final line search alpha, max atom move = 1 4.57232e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89159 | 0.89159 | 0.89159 | 0.0 | 85.15 Neigh | 0.027341 | 0.027341 | 0.027341 | 0.0 | 2.61 Comm | 0.030411 | 0.030411 | 0.030411 | 0.0 | 2.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.09664 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679891 -379.09314 -379.09314 -38.463203 -120.60681 -58.645261 63.862468 -379.09314 0 1679900 -379.09316 -379.09316 -9.4757378 -2.0478762 -13.567014 -12.812324 -379.09316 0 1680000 -379.09318 -379.09318 -0.25550452 11.138508 0.48897354 -12.393995 -379.09318 0 1680100 -379.09318 -379.09318 -0.083394989 0.35449588 -0.25380107 -0.35087978 -379.09318 0 1680200 -379.09318 -379.09318 -0.049644957 0.0004012796 -0.17452492 0.025188768 -379.09318 0 1680300 -379.09318 -379.09318 4.1006994e-05 4.0870464e-05 4.4160187e-05 3.7990331e-05 -379.09318 0 1680400 -379.09318 -379.09318 1.8171876e-08 2.6520886e-08 1.2433466e-08 1.5561276e-08 -379.09318 0 1680500 -379.09318 -379.09318 1.5932157e-09 4.4461118e-09 -3.9676804e-09 4.3012158e-09 -379.09318 0 1680520 -379.09318 -379.09318 -3.084236e-09 -6.1379264e-10 -7.1206356e-09 -1.5182797e-09 -379.09318 0 Loop time of 0.766812 on 1 procs for 629 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 = -379.093136074 -379.093184718 -379.093184718 Force two-norm initial, final = 0.130505 6.86128e-12 Force max component initial, final = 0.105612 6.23536e-12 Final line search alpha, max atom move = 1 6.23536e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64604 | 0.64604 | 0.64604 | 0.0 | 84.25 Neigh | 0.026993 | 0.026993 | 0.026993 | 0.0 | 3.52 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 2.98 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.09 Other | | 0.07 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 46 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 : 1680520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680520 -379.10705 -379.10705 52.662852 230.44951 38.961804 -111.42276 -379.10705 0 1680600 -379.10714 -379.10714 -9.6778598 -9.831526 -7.9495874 -11.252466 -379.10714 0 1680700 -379.10715 -379.10715 1.4570117 0.48904472 1.3761894 2.505801 -379.10715 0 1680800 -379.10715 -379.10715 -0.079724975 -0.051694529 -0.16810942 -0.019370982 -379.10715 0 1680900 -379.10715 -379.10715 0.032962351 0.016991313 0.017878949 0.064016792 -379.10715 0 1681000 -379.10715 -379.10715 5.5610614e-07 4.7677281e-06 -3.2312081e-06 1.3179837e-07 -379.10715 0 1681100 -379.10715 -379.10715 2.8735923e-08 -5.8742489e-08 -8.7312163e-08 2.3226242e-07 -379.10715 0 1681129 -379.10715 -379.10715 -7.1530026e-09 -1.0905449e-08 -2.30803e-09 -8.2455285e-09 -379.10715 0 Loop time of 0.767241 on 1 procs for 609 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 = -379.107049748 -379.107145648 -379.107145648 Force two-norm initial, final = 0.227204 1.90527e-11 Force max component initial, final = 0.201796 9.54831e-12 Final line search alpha, max atom move = 1 9.54831e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64451 | 0.64451 | 0.64451 | 0.0 | 84.00 Neigh | 0.029146 | 0.029146 | 0.029146 | 0.0 | 3.80 Comm | 0.022875 | 0.022875 | 0.022875 | 0.0 | 2.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.10 Other | | 0.06985 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681129 -379.14285 -379.14285 103.53163 498.55375 121.93939 -309.89826 -379.14285 0 1681200 -379.14329 -379.14329 1.5249694 18.968929 -2.8826836 -11.511337 -379.14329 0 1681300 -379.14331 -379.14331 -2.2842472 -2.9916986 3.4194887 -7.2805318 -379.14331 0 1681400 -379.14332 -379.14332 -2.1617979 -3.4332869 -1.2357099 -1.816397 -379.14332 0 1681500 -379.14332 -379.14332 -0.32712342 0.60105507 -0.28889402 -1.2935313 -379.14332 0 1681600 -379.14332 -379.14332 -0.0026528282 -0.00028947817 -0.0088403288 0.0011713223 -379.14332 0 1681700 -379.14332 -379.14332 -8.8358513e-05 -0.00040877115 0.00013418997 9.505649e-06 -379.14332 0 1681800 -379.14332 -379.14332 -0.00019480709 -0.00016351402 -4.8953326e-05 -0.00037195393 -379.14332 0 1681814 -379.14332 -379.14332 -6.293111e-06 -1.3533004e-05 -1.9182875e-06 -3.428041e-06 -379.14332 0 Loop time of 0.867971 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.142851148 -379.143315407 -379.143315407 Force two-norm initial, final = 0.52601 1.90388e-08 Force max component initial, final = 0.436568 1.18468e-08 Final line search alpha, max atom move = 1 1.18468e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72434 | 0.72434 | 0.72434 | 0.0 | 83.45 Neigh | 0.037365 | 0.037365 | 0.037365 | 0.0 | 4.30 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 3.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07919 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1681814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681814 -379.19936 -379.19936 59.446706 541.86173 173.03982 -536.56143 -379.19936 0 1681900 -379.20074 -379.20074 -9.326409 -33.221816 -3.3932371 8.6358261 -379.20074 0 1682000 -379.2008 -379.2008 2.6810117 3.1661926 -0.56729779 5.4441404 -379.2008 0 1682100 -379.20081 -379.20081 4.1762914 7.7207089 4.6442233 0.16394188 -379.20081 0 1682200 -379.20081 -379.20081 0.90224367 1.6103682 0.38955295 0.70680984 -379.20081 0 1682300 -379.20081 -379.20081 -0.0023540984 0.027913108 -0.14534702 0.11037162 -379.20081 0 1682333 -379.20081 -379.20081 0.025086478 0.091303923 -0.069540403 0.053495913 -379.20081 0 Loop time of 0.689298 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.199362584 -379.200810479 -379.200810479 Force two-norm initial, final = 0.687662 0.00012086 Force max component initial, final = 0.47448 7.99122e-05 Final line search alpha, max atom move = 1 7.99122e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53564 | 0.53564 | 0.53564 | 0.0 | 77.71 Neigh | 0.072112 | 0.072112 | 0.072112 | 0.0 | 10.46 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.24 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.09 Other | | 0.05845 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 119 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 : 1682333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682333 -379.27924 -379.27924 -113.16166 275.40843 185.63926 -800.53266 -379.27924 0 1682400 -379.28281 -379.28281 15.724137 -64.484286 -45.812043 157.46874 -379.28281 0 1682500 -379.28293 -379.28293 -4.3963728 -5.2661863 -3.0914436 -4.8314886 -379.28293 0 1682600 -379.28293 -379.28293 -0.28813374 0.44415327 -0.80713178 -0.50142272 -379.28293 0 1682700 -379.28293 -379.28293 -1.1866289 -1.4775479 -0.93822872 -1.1441101 -379.28293 0 1682800 -379.28293 -379.28293 -0.037546733 0.087919206 -0.023473861 -0.17708554 -379.28293 0 1682900 -379.28293 -379.28293 -0.03117493 -0.043559258 -0.035945602 -0.014019928 -379.28293 0 1683000 -379.28293 -379.28293 -8.6971278e-05 7.4394845e-05 4.0778546e-05 -0.00037608723 -379.28293 0 1683100 -379.28293 -379.28293 -4.0119806e-06 -4.0486812e-06 -4.1332399e-06 -3.8540206e-06 -379.28293 0 1683200 -379.28293 -379.28293 -2.5633379e-08 -3.1768666e-08 -2.0739853e-08 -2.4391619e-08 -379.28293 0 1683222 -379.28293 -379.28293 -5.4460875e-09 -5.9693132e-09 -4.8266854e-09 -5.542264e-09 -379.28293 0 Loop time of 1.10502 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.279241874 -379.282928401 -379.282928401 Force two-norm initial, final = 0.767868 1.03586e-11 Force max component initial, final = 0.700873 5.22319e-12 Final line search alpha, max atom move = 1 5.22319e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93054 | 0.93054 | 0.93054 | 0.0 | 84.21 Neigh | 0.038745 | 0.038745 | 0.038745 | 0.0 | 3.51 Comm | 0.032904 | 0.032904 | 0.032904 | 0.0 | 2.98 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.09 Other | | 0.1015 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 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 : 1683222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683222 -379.38962 -379.38962 -257.86012 49.707558 154.50342 -977.79134 -379.38962 0 1683300 -379.39532 -379.39532 39.66957 123.68881 -46.515278 41.835177 -379.39532 0 1683400 -379.39539 -379.39539 -2.6573825 3.3982076 -5.6279455 -5.7424096 -379.39539 0 1683500 -379.39539 -379.39539 0.69567169 -1.3110005 1.4279207 1.9700949 -379.39539 0 1683600 -379.3954 -379.3954 -0.064272304 0.14445163 -0.16604948 -0.17121906 -379.3954 0 1683700 -379.3954 -379.3954 0.044755184 0.055206719 0.045422438 0.033636395 -379.3954 0 1683800 -379.3954 -379.3954 -3.0215623e-05 0.00028372279 -0.00066829101 0.00029392134 -379.3954 0 1683900 -379.3954 -379.3954 -9.4100438e-06 -4.0495939e-06 -1.2226989e-05 -1.1953549e-05 -379.3954 0 1684000 -379.3954 -379.3954 -1.8871755e-08 -9.9729502e-08 -7.9776682e-08 1.2289092e-07 -379.3954 0 1684086 -379.3954 -379.3954 5.4008882e-11 2.1131338e-09 2.083787e-10 -2.1594858e-09 -379.3954 0 Loop time of 1.07906 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.389622342 -379.39539527 -379.39539527 Force two-norm initial, final = 0.884116 4.26174e-12 Force max component initial, final = 0.855714 1.89022e-12 Final line search alpha, max atom move = 1 1.89022e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89946 | 0.89946 | 0.89946 | 0.0 | 83.36 Neigh | 0.046233 | 0.046233 | 0.046233 | 0.0 | 4.28 Comm | 0.032556 | 0.032556 | 0.032556 | 0.0 | 3.02 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.09 Other | | 0.09961 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1684086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684086 -379.53169 -379.53169 -301.58962 33.13946 73.326325 -1011.2347 -379.53169 0 1684100 -379.53648 -379.53648 -4.8483355 -52.386096 0.88827851 36.952811 -379.53648 0 1684200 -379.53789 -379.53789 -28.137764 -39.701955 12.817889 -57.529226 -379.53789 0 1684300 -379.53796 -379.53796 1.0424692 0.075658684 0.73679956 2.3149494 -379.53796 0 1684400 -379.53797 -379.53797 0.18523091 0.24203551 -0.28049743 0.59415464 -379.53797 0 1684500 -379.53797 -379.53797 0.0033895545 -0.013163191 0.015713648 0.0076182065 -379.53797 0 1684600 -379.53797 -379.53797 3.4612872e-07 3.1742933e-05 -2.1751495e-05 -8.9530521e-06 -379.53797 0 1684700 -379.53797 -379.53797 -6.0760693e-08 -3.7670977e-07 1.8658078e-07 7.8469048e-09 -379.53797 0 1684793 -379.53797 -379.53797 1.0976508e-09 -1.1896897e-10 1.6425097e-09 1.7694117e-09 -379.53797 0 Loop time of 0.986868 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.531693453 -379.537970023 -379.537970023 Force two-norm initial, final = 0.911637 2.41444e-12 Force max component initial, final = 0.884509 1.54787e-12 Final line search alpha, max atom move = 1 1.54787e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75565 | 0.75565 | 0.75565 | 0.0 | 76.57 Neigh | 0.11318 | 0.11318 | 0.11318 | 0.0 | 11.47 Comm | 0.032583 | 0.032583 | 0.032583 | 0.0 | 3.30 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08441 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 184 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684793 -379.69844 -379.69844 -279.67837 131.86861 -10.300639 -960.60309 -379.69844 0 1684800 -379.70256 -379.70256 -45.597886 -94.731968 -45.71164 3.6499514 -379.70256 0 1684900 -379.70434 -379.70434 9.389814 6.4175115 6.9253178 14.826612 -379.70434 0 1685000 -379.70437 -379.70437 2.2151852 4.5757434 2.4315318 -0.3617195 -379.70437 0 1685100 -379.70438 -379.70438 0.38186485 0.48451817 0.1534844 0.50759199 -379.70438 0 1685200 -379.70438 -379.70438 0.014763901 0.012317598 0.014698908 0.017275196 -379.70438 0 1685300 -379.70438 -379.70438 0.00046639148 -0.0039528495 0.0015951899 0.003756834 -379.70438 0 1685400 -379.70438 -379.70438 0.00076943011 0.0011812101 0.00080814861 0.00031893161 -379.70438 0 1685500 -379.70438 -379.70438 -3.2527676e-08 4.9015099e-07 -3.9945647e-07 -1.8827756e-07 -379.70438 0 1685570 -379.70438 -379.70438 -1.1884554e-08 -2.2955734e-09 -2.4319917e-08 -9.0381708e-09 -379.70438 0 Loop time of 0.969321 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.698442752 -379.70437664 -379.70437664 Force two-norm initial, final = 0.878926 2.95681e-11 Force max component initial, final = 0.839815 2.12554e-11 Final line search alpha, max atom move = 1 2.12554e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7942 | 0.7942 | 0.7942 | 0.0 | 81.93 Neigh | 0.056304 | 0.056304 | 0.056304 | 0.0 | 5.81 Comm | 0.030054 | 0.030054 | 0.030054 | 0.0 | 3.10 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.09 Other | | 0.08766 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 98 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 : 1685570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685570 -379.87958 -379.87958 -224.92885 274.98527 -52.983743 -896.78809 -379.87958 0 1685600 -379.88411 -379.88411 -368.92647 -428.58216 -363.94661 -314.25065 -379.88411 0 1685700 -379.88494 -379.88494 9.7465848 8.2659681 8.4879435 12.485843 -379.88494 0 1685800 -379.88494 -379.88494 -2.9622196 -3.4464673 0.79583665 -6.2360282 -379.88494 0 1685900 -379.88494 -379.88494 -0.25516458 -0.17298398 -0.8288223 0.23631255 -379.88494 0 1685996 -379.88494 -379.88494 -0.0083224881 0.0090484111 -0.019578943 -0.014436932 -379.88494 0 Loop time of 0.571633 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.879578936 -379.884943281 -379.884943281 Force two-norm initial, final = 0.85533 2.5974e-05 Force max component initial, final = 0.783729 1.71085e-05 Final line search alpha, max atom move = 1 1.71085e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44507 | 0.44507 | 0.44507 | 0.0 | 77.86 Neigh | 0.057309 | 0.057309 | 0.057309 | 0.0 | 10.03 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 3.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.09 Other | | 0.04981 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685996 -380.06365 -380.06365 -168.05107 400.43947 -21.381189 -883.21148 -380.06365 0 1686000 -380.0664 -380.0664 -225.28871 -66.732858 715.64434 -1324.7776 -380.0664 0 1686100 -380.06843 -380.06843 15.679155 40.478125 5.9412162 0.61812313 -380.06843 0 1686200 -380.06846 -380.06846 -3.5291852 2.2053224 -5.3286888 -7.4641894 -380.06846 0 1686300 -380.06846 -380.06846 0.069734053 -0.038448485 -0.14837469 0.39602534 -380.06846 0 1686400 -380.06846 -380.06846 -0.0024172845 0.10591661 -0.0069084826 -0.10625998 -380.06846 0 1686500 -380.06846 -380.06846 0.0011317646 0.001289827 0.00082557618 0.0012798908 -380.06846 0 1686575 -380.06846 -380.06846 -5.9002044e-06 1.4002607e-05 -3.9467086e-05 7.7638655e-06 -380.06846 0 Loop time of 0.740178 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.063645713 -380.068457946 -380.068457946 Force two-norm initial, final = 0.878861 4.32053e-08 Force max component initial, final = 0.771661 3.44809e-08 Final line search alpha, max atom move = 1 3.44809e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58852 | 0.58852 | 0.58852 | 0.0 | 79.51 Neigh | 0.061539 | 0.061539 | 0.061539 | 0.0 | 8.31 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 3.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.06542 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686575 -380.23985 -380.23985 -159.21803 424.46645 52.811183 -954.93174 -380.23985 0 1686600 -380.24389 -380.24389 27.814592 64.453279 168.71959 -149.72909 -380.24389 0 1686700 -380.24423 -380.24423 -3.7692806 -2.4846505 -8.6610157 -0.16217549 -380.24423 0 1686800 -380.24424 -380.24424 3.4090706 0.63478395 6.7735635 2.8188645 -380.24424 0 1686900 -380.24424 -380.24424 1.0534205 0.48432978 1.5572812 1.1186504 -380.24424 0 1687000 -380.24424 -380.24424 0.00021806651 0.0010673507 -0.0021560191 0.0017428679 -380.24424 0 1687100 -380.24424 -380.24424 3.4604443e-05 -6.8078008e-05 9.9800372e-05 7.2090964e-05 -380.24424 0 1687200 -380.24424 -380.24424 1.2650388e-06 9.3255652e-07 9.3591874e-07 1.9266412e-06 -380.24424 0 1687288 -380.24424 -380.24424 3.2870203e-08 1.7663883e-08 4.1355252e-08 3.9591473e-08 -380.24424 0 Loop time of 0.886038 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.239845958 -380.244240792 -380.244240792 Force two-norm initial, final = 0.939363 6.29757e-11 Force max component initial, final = 0.834177 3.61229e-11 Final line search alpha, max atom move = 1 3.61229e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72307 | 0.72307 | 0.72307 | 0.0 | 81.61 Neigh | 0.053697 | 0.053697 | 0.053697 | 0.0 | 6.06 Comm | 0.027567 | 0.027567 | 0.027567 | 0.0 | 3.11 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Other | | 0.08071 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687288 -380.39924 -380.39924 -208.22644 258.8329 103.46751 -986.97973 -380.39924 0 1687300 -380.40206 -380.40206 24.496386 66.508606 -31.315606 38.296158 -380.40206 0 1687400 -380.40277 -380.40277 -14.663128 -2.8699804 -29.37145 -11.747954 -380.40277 0 1687500 -380.40277 -380.40277 0.052168753 0.26804157 -0.5246802 0.41314489 -380.40277 0 1687600 -380.40277 -380.40277 0.11613951 0.32128459 0.04174099 -0.014607052 -380.40277 0 1687700 -380.40277 -380.40277 0.054407106 0.028226139 0.080544514 0.054450664 -380.40277 0 1687800 -380.40277 -380.40277 4.9989837e-06 -5.0403158e-06 -4.2101613e-05 6.213888e-05 -380.40277 0 1687854 -380.40277 -380.40277 3.0156612e-05 4.4321354e-05 1.7268706e-05 2.8879777e-05 -380.40277 0 Loop time of 0.705498 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.399241909 -380.40277442 -380.40277442 Force two-norm initial, final = 0.915661 4.8686e-08 Force max component initial, final = 0.862058 3.86945e-08 Final line search alpha, max atom move = 1 3.86945e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56871 | 0.56871 | 0.56871 | 0.0 | 80.61 Neigh | 0.050918 | 0.050918 | 0.050918 | 0.0 | 7.22 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 3.15 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.06291 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1687854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687854 -380.53448 -380.53448 -301.83398 -106.7069 91.52132 -890.31636 -380.53448 0 1687900 -380.53667 -380.53667 -5.1677745 -97.748669 56.358562 25.886783 -380.53667 0 1688000 -380.53678 -380.53678 0.55132803 2.1427598 0.79859588 -1.2873716 -380.53678 0 1688100 -380.53678 -380.53678 0.33082259 -0.015207705 0.10954733 0.89812813 -380.53678 0 1688200 -380.53678 -380.53678 -0.093621893 -0.11518474 -0.11149942 -0.054181515 -380.53678 0 1688300 -380.53678 -380.53678 -7.87109e-07 -2.7148305e-06 9.3360369e-07 -5.8010014e-07 -380.53678 0 1688400 -380.53678 -380.53678 -7.6130789e-09 -2.2532106e-09 -1.6514611e-08 -4.071415e-09 -380.53678 0 1688500 -380.53678 -380.53678 3.0032173e-09 4.7966853e-09 4.4092255e-09 -1.9625904e-10 -380.53678 0 1688503 -380.53678 -380.53678 2.1403531e-09 -1.102594e-09 1.1243945e-09 6.3992588e-09 -380.53678 0 Loop time of 0.808602 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.534479272 -380.536777147 -380.536777147 Force two-norm initial, final = 0.801605 6.00785e-12 Force max component initial, final = 0.777522 5.58967e-12 Final line search alpha, max atom move = 1 5.58967e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66159 | 0.66159 | 0.66159 | 0.0 | 81.82 Neigh | 0.046895 | 0.046895 | 0.046895 | 0.0 | 5.80 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 3.11 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.09 Other | | 0.07403 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688503 -380.64071 -380.64071 -352.94467 -442.96833 97.048426 -712.91411 -380.64071 0 1688600 -380.64201 -380.64201 1.1562052 1.8997531 18.439801 -16.870938 -380.64201 0 1688700 -380.64202 -380.64202 0.043985752 -0.80116163 0.64859752 0.28452137 -380.64202 0 1688800 -380.64202 -380.64202 -0.20867546 -0.52200342 -0.058363677 -0.045659291 -380.64202 0 1688900 -380.64202 -380.64202 0.1044328 0.20641163 0.43082575 -0.32393897 -380.64202 0 1689000 -380.64202 -380.64202 0.0073316794 0.0072279986 0.010069918 0.0046971214 -380.64202 0 1689100 -380.64202 -380.64202 2.5884387e-06 3.1992478e-06 -1.3352344e-05 1.7918412e-05 -380.64202 0 1689200 -380.64202 -380.64202 -2.8038074e-08 1.0940998e-06 -9.1994751e-07 -2.5826654e-07 -380.64202 0 1689242 -380.64202 -380.64202 -7.5056761e-09 -7.3956074e-09 -4.3156197e-09 -1.0805801e-08 -380.64202 0 Loop time of 0.862515 on 1 procs for 739 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.64071241 -380.642018541 -380.642018541 Force two-norm initial, final = 0.745601 8.20114e-11 Force max component initial, final = 0.622477 1.99805e-11 Final line search alpha, max atom move = 1 1.99805e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72382 | 0.72382 | 0.72382 | 0.0 | 83.92 Neigh | 0.031215 | 0.031215 | 0.031215 | 0.0 | 3.62 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 3.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.08025 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689242 -380.71616 -380.71616 -334.09714 -631.66413 152.98684 -523.61413 -380.71616 0 1689300 -380.71687 -380.71687 -0.98903561 1.6146747 2.8509796 -7.4327611 -380.71687 0 1689400 -380.71689 -380.71689 1.3902232 3.2819526 -1.287411 2.176128 -380.71689 0 1689500 -380.71689 -380.71689 -0.22321703 -0.32751693 -0.16659814 -0.17553603 -380.71689 0 1689600 -380.71689 -380.71689 0.074257979 -0.090495307 0.36214796 -0.048878715 -380.71689 0 1689700 -380.71689 -380.71689 0.0078944133 0.022723469 0.043673363 -0.042713592 -380.71689 0 1689800 -380.71689 -380.71689 0.0014895716 -0.00049723697 0.002666434 0.0022995176 -380.71689 0 1689872 -380.71689 -380.71689 0.00068624099 0.00048027648 0.00051673608 0.0010617104 -380.71689 0 Loop time of 0.773803 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.716159345 -380.716890203 -380.716890203 Force two-norm initial, final = 0.731984 1.11638e-06 Force max component initial, final = 0.551408 9.26771e-07 Final line search alpha, max atom move = 1 9.26771e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64186 | 0.64186 | 0.64186 | 0.0 | 82.95 Neigh | 0.035738 | 0.035738 | 0.035738 | 0.0 | 4.62 Comm | 0.023806 | 0.023806 | 0.023806 | 0.0 | 3.08 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.07151 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689872 -380.76204 -380.76204 -267.27042 -699.05689 237.92193 -340.67629 -380.76204 0 1689900 -380.76241 -380.76241 -36.409098 -24.814655 -68.86425 -15.548389 -380.76241 0 1690000 -380.76246 -380.76246 -0.19150047 0.084352879 0.21920144 -0.87805571 -380.76246 0 1690100 -380.76246 -380.76246 -0.15000934 -1.0191149 -0.05102385 0.62011072 -380.76246 0 1690200 -380.76246 -380.76246 0.0040824615 -0.017182771 0.071765773 -0.042335617 -380.76246 0 1690282 -380.76246 -380.76246 0.0064432573 0.0018502899 0.012121587 0.0053578955 -380.76246 0 Loop time of 0.507966 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762042432 -380.762463959 -380.762463959 Force two-norm initial, final = 0.711053 1.71853e-05 Force max component initial, final = 0.610099 1.05737e-05 Final line search alpha, max atom move = 1 1.05737e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41465 | 0.41465 | 0.41465 | 0.0 | 81.63 Neigh | 0.030773 | 0.030773 | 0.030773 | 0.0 | 6.06 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 3.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04585 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1690282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690282 -380.7807 -380.7807 -132.96561 -597.17917 343.14552 -144.86319 -380.7807 0 1690300 -380.78091 -380.78091 -7.9155772 20.279305 -28.837443 -15.188593 -380.78091 0 1690400 -380.78092 -380.78092 2.2891672 2.2437843 3.521651 1.1020664 -380.78092 0 1690500 -380.78092 -380.78092 0.19600185 1.0426916 -1.0866783 0.63199225 -380.78092 0 1690600 -380.78092 -380.78092 0.083542554 -0.069418341 0.16414783 0.15589817 -380.78092 0 1690700 -380.78092 -380.78092 -0.11659183 -0.086123763 -0.080265249 -0.18338647 -380.78092 0 1690800 -380.78092 -380.78092 0.00021671027 0.00041225638 0.00052999809 -0.00029212366 -380.78092 0 1690900 -380.78092 -380.78092 6.0472434e-06 4.0810036e-06 -1.1178844e-06 1.5178611e-05 -380.78092 0 1690910 -380.78092 -380.78092 -1.7214351e-06 -4.484833e-07 1.6828073e-06 -6.3986292e-06 -380.78092 0 Loop time of 0.74026 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.780701108 -380.780922092 -380.780922092 Force two-norm initial, final = 0.614489 5.93936e-09 Force max component initial, final = 0.521089 5.58302e-09 Final line search alpha, max atom move = 1 5.58302e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63885 | 0.63885 | 0.63885 | 0.0 | 86.30 Neigh | 0.007654 | 0.007654 | 0.007654 | 0.0 | 1.03 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 2.91 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.07135 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690910 -380.77382 -380.77382 49.025088 -356.12008 452.31235 50.882998 -380.77382 0 1691000 -380.77395 -380.77395 -0.96609951 -0.2488219 -2.9740942 0.32461755 -380.77395 0 1691100 -380.77395 -380.77395 -0.98695418 -1.3004797 -2.2642972 0.60391431 -380.77395 0 1691200 -380.77396 -380.77396 -0.21038863 -0.46534015 -0.14319146 -0.022634294 -380.77396 0 1691300 -380.77396 -380.77396 -0.19758142 -0.20733185 -0.15838458 -0.22702784 -380.77396 0 1691400 -380.77396 -380.77396 0.0090971494 0.010547777 0.0093745506 0.0073691203 -380.77396 0 1691500 -380.77396 -380.77396 -3.1803542e-06 -0.00025509358 -0.00012703078 0.0003725833 -380.77396 0 1691600 -380.77396 -380.77396 -1.4977635e-05 -1.106347e-05 -1.5203017e-05 -1.8666417e-05 -380.77396 0 1691647 -380.77396 -380.77396 1.5767303e-06 -1.1220813e-06 -3.1931045e-07 6.1715827e-06 -380.77396 0 Loop time of 0.857765 on 1 procs for 737 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 = -380.773817327 -380.773955272 -380.773955272 Force two-norm initial, final = 0.504403 5.51373e-09 Force max component initial, final = 0.394643 5.38483e-09 Final line search alpha, max atom move = 1 5.38483e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74232 | 0.74232 | 0.74232 | 0.0 | 86.54 Neigh | 0.0072021 | 0.0072021 | 0.0072021 | 0.0 | 0.84 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 2.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.08225 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691647 -380.77815 -380.77815 -29.100884 -14.905765 -38.438424 -33.958462 -380.77815 0 1691700 -380.77815 -380.77815 0.13253462 0.66489312 -0.37147711 0.10418786 -380.77815 0 1691800 -380.77815 -380.77815 -0.021368553 0.16569589 -0.2105921 -0.019209453 -380.77815 0 1691900 -380.77815 -380.77815 0.01070131 0.12390521 -0.064423153 -0.027378124 -380.77815 0 1692000 -380.77815 -380.77815 -0.0061035942 0.018718314 -0.0099829715 -0.027046125 -380.77815 0 1692018 -380.77815 -380.77815 -0.0018250423 -0.0015134071 -0.0013148754 -0.0026468442 -380.77815 0 Loop time of 0.407027 on 1 procs for 371 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.778149881 -380.778152461 -380.778152461 Force two-norm initial, final = 0.0467699 4.80942e-06 Force max component initial, final = 0.0335387 2.30943e-06 Final line search alpha, max atom move = 1 2.30943e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35261 | 0.35261 | 0.35261 | 0.0 | 86.63 Neigh | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.32 Comm | 0.012116 | 0.012116 | 0.012116 | 0.0 | 2.98 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.11 Other | | 0.04047 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1692018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692018 -380.74766 -380.74766 231.72673 -77.222038 547.68464 224.71758 -380.74766 0 1692100 -380.74785 -380.74785 -6.7060001 -8.215976 -0.34309803 -11.558926 -380.74785 0 1692200 -380.74785 -380.74785 0.11594091 4.5206264 0.68040035 -4.8532041 -380.74785 0 1692300 -380.74785 -380.74785 -0.25487631 -0.41802652 0.45005665 -0.79665905 -380.74785 0 1692400 -380.74786 -380.74786 0.2857826 0.27762857 0.8996997 -0.31998048 -380.74786 0 1692500 -380.74786 -380.74786 0.00085784647 0.0023212896 0.0016195643 -0.0013673144 -380.74786 0 1692600 -380.74786 -380.74786 -2.4502748e-05 5.522811e-05 -1.8784355e-05 -0.000109952 -380.74786 0 1692700 -380.74786 -380.74786 -5.5037189e-06 -4.3688542e-06 -7.0998899e-06 -5.0424126e-06 -380.74786 0 1692800 -380.74786 -380.74786 -5.0331538e-09 -9.515159e-09 -4.4711004e-09 -1.113202e-09 -380.74786 0 1692881 -380.74786 -380.74786 -3.6971328e-08 -3.985663e-08 -2.6316377e-08 -4.4740978e-08 -380.74786 0 Loop time of 1.01111 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747655178 -380.747855038 -380.747855038 Force two-norm initial, final = 0.521747 5.72662e-11 Force max component initial, final = 0.477862 3.90415e-11 Final line search alpha, max atom move = 1 3.90415e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84613 | 0.84613 | 0.84613 | 0.0 | 83.68 Neigh | 0.035014 | 0.035014 | 0.035014 | 0.0 | 3.46 Comm | 0.031138 | 0.031138 | 0.031138 | 0.0 | 3.08 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.10 Other | | 0.09768 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692881 -380.69762 -380.69762 368.01024 127.74998 584.44552 391.83522 -380.69762 0 1692900 -380.698 -380.698 2.4424521 -18.281393 -12.105885 37.714635 -380.698 0 1693000 -380.69808 -380.69808 3.1852323 4.7162236 8.9960811 -4.1566077 -380.69808 0 1693100 -380.69808 -380.69808 -3.7026904 -3.3494071 -4.9193849 -2.8392793 -380.69808 0 1693200 -380.69808 -380.69808 0.31060703 0.17856565 1.0927564 -0.33950101 -380.69808 0 1693300 -380.69808 -380.69808 -9.3767508e-05 -0.0012715722 -0.00013384103 0.0011241107 -380.69808 0 1693400 -380.69808 -380.69808 9.3239235e-05 3.2684516e-05 0.00012832159 0.00011871159 -380.69808 0 1693500 -380.69808 -380.69808 -7.919236e-10 -9.6935898e-09 1.1508657e-08 -4.1908381e-09 -380.69808 0 1693526 -380.69808 -380.69808 -3.2900514e-09 -5.1143695e-09 -1.6335058e-09 -3.1222788e-09 -380.69808 0 Loop time of 0.791046 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.697615432 -380.698080543 -380.698080543 Force two-norm initial, final = 0.626831 8.13425e-12 Force max component initial, final = 0.51002 4.46465e-12 Final line search alpha, max atom move = 1 4.46465e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62393 | 0.62393 | 0.62393 | 0.0 | 78.87 Neigh | 0.068862 | 0.068862 | 0.068862 | 0.0 | 8.71 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 3.30 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.09 Other | | 0.07126 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1693526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693526 -380.63585 -380.63585 417.3132 161.33052 548.606 542.00309 -380.63585 0 1693600 -380.63688 -380.63688 5.5528111 7.0786023 4.7290338 4.8507971 -380.63688 0 1693700 -380.63689 -380.63689 -0.36194669 -0.48052674 1.1120643 -1.7173776 -380.63689 0 1693800 -380.63689 -380.63689 -0.64982051 -0.49032249 -1.6316793 0.17254028 -380.63689 0 1693900 -380.63689 -380.63689 -0.086426664 -0.14901336 0.064516433 -0.17478306 -380.63689 0 1694000 -380.63689 -380.63689 -0.1585788 -0.041199899 -0.24482052 -0.18971598 -380.63689 0 1694100 -380.63689 -380.63689 -0.033966776 -0.03032748 -0.035930275 -0.035642573 -380.63689 0 1694200 -380.63689 -380.63689 -0.0093632578 -0.034307313 -0.0098320828 0.016049623 -380.63689 0 1694300 -380.63689 -380.63689 3.120532e-05 3.7161103e-05 2.497818e-05 3.1476676e-05 -380.63689 0 1694400 -380.63689 -380.63689 2.6846434e-08 4.7518785e-08 1.9559799e-08 1.3460717e-08 -380.63689 0 1694421 -380.63689 -380.63689 -5.8884383e-09 -6.2393114e-09 -4.1754011e-09 -7.2506024e-09 -380.63689 0 Loop time of 1.0385 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.635854991 -380.63688642 -380.63688642 Force two-norm initial, final = 0.694434 1.16413e-11 Force max component initial, final = 0.478868 6.32966e-12 Final line search alpha, max atom move = 1 6.32966e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87409 | 0.87409 | 0.87409 | 0.0 | 84.17 Neigh | 0.032108 | 0.032108 | 0.032108 | 0.0 | 3.09 Comm | 0.031549 | 0.031549 | 0.031549 | 0.0 | 3.04 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.09945 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694421 -380.57136 -380.57136 277.21741 -161.98809 441.77758 551.86273 -380.57136 0 1694500 -380.57257 -380.57257 -4.5392678 -2.8291323 -8.7838355 -2.0048357 -380.57257 0 1694600 -380.57257 -380.57257 0.42962209 0.65776129 1.4175309 -0.78642588 -380.57257 0 1694700 -380.57257 -380.57257 -0.2829358 -0.37093817 -0.48086131 0.0029920755 -380.57257 0 1694800 -380.57257 -380.57257 -0.019959732 -0.21117677 0.19372974 -0.042432163 -380.57257 0 1694900 -380.57257 -380.57257 1.6846401e-05 6.4309647e-05 2.2656673e-05 -3.6427117e-05 -380.57257 0 1695000 -380.57257 -380.57257 -8.8087649e-09 -2.9191988e-08 -5.5604293e-08 5.8369985e-08 -380.57257 0 1695070 -380.57257 -380.57257 -4.4165112e-10 -2.5355477e-09 1.9800285e-09 -7.6943419e-10 -380.57257 0 Loop time of 0.789945 on 1 procs for 649 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 = -380.571357961 -380.572574427 -380.572574427 Force two-norm initial, final = 0.641569 5.13307e-12 Force max component initial, final = 0.481858 2.21488e-12 Final line search alpha, max atom move = 1 2.21488e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66733 | 0.66733 | 0.66733 | 0.0 | 84.48 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 2.90 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 3.00 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.07505 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695070 -380.50833 -380.50833 80.474728 -523.82206 315.9046 449.34164 -380.50833 0 1695100 -380.50917 -380.50917 -9.7811052 -14.442429 2.5004775 -17.401365 -380.50917 0 1695200 -380.50924 -380.50924 1.2244292 -0.35067732 -0.19501265 4.2189776 -380.50924 0 1695300 -380.50924 -380.50924 -0.45830374 0.93678227 -1.4483398 -0.86335372 -380.50924 0 1695400 -380.50924 -380.50924 -0.0069831414 -0.0078229528 -0.041528917 0.028402446 -380.50924 0 1695500 -380.50924 -380.50924 -0.00023571021 -0.00023843883 -0.00025621494 -0.00021247687 -380.50924 0 1695600 -380.50924 -380.50924 2.1933957e-08 -1.2513608e-09 6.4869781e-08 2.1834506e-09 -380.50924 0 1695626 -380.50924 -380.50924 -1.1566429e-08 -1.8745238e-08 -1.3914707e-08 -2.0393408e-09 -380.50924 0 Loop time of 0.686105 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.508333833 -380.509241473 -380.509241473 Force two-norm initial, final = 0.667699 3.77887e-11 Force max component initial, final = 0.457474 1.63786e-11 Final line search alpha, max atom move = 1 1.63786e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57259 | 0.57259 | 0.57259 | 0.0 | 83.46 Neigh | 0.027654 | 0.027654 | 0.027654 | 0.0 | 4.03 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 3.04 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.10 Other | | 0.0642 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1695626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695626 -380.4542 -380.4542 18.322421 -511.54121 207.76461 358.74386 -380.4542 0 1695700 -380.45478 -380.45478 8.4716923 -15.221484 21.733473 18.903088 -380.45478 0 1695800 -380.45481 -380.45481 -0.16523562 -0.43996101 0.3709267 -0.42667254 -380.45481 0 1695900 -380.45481 -380.45481 0.0048802305 0.033635438 -0.010861482 -0.0081332645 -380.45481 0 1696000 -380.45481 -380.45481 0.0001257973 -0.00025226909 5.3764553e-05 0.00057589645 -380.45481 0 1696100 -380.45481 -380.45481 1.5498555e-09 3.4705553e-07 -2.8224055e-07 -6.0165418e-08 -380.45481 0 1696200 -380.45481 -380.45481 -1.5324118e-08 -2.0731142e-08 -8.0798267e-09 -1.7161387e-08 -380.45481 0 1696298 -380.45481 -380.45481 -4.9857315e-09 -2.7472193e-09 -8.5719995e-09 -3.6379755e-09 -380.45481 0 Loop time of 0.848271 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.454202337 -380.454808595 -380.454808595 Force two-norm initial, final = 0.578342 9.6585e-12 Force max component initial, final = 0.446789 7.48633e-12 Final line search alpha, max atom move = 1 7.48633e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68803 | 0.68803 | 0.68803 | 0.0 | 81.11 Neigh | 0.056834 | 0.056834 | 0.056834 | 0.0 | 6.70 Comm | 0.026245 | 0.026245 | 0.026245 | 0.0 | 3.09 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.10 Other | | 0.07621 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1696298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696298 -380.41917 -380.41917 7.2559029 -317.50762 98.668077 240.60725 -380.41917 0 1696300 -380.41922 -380.41922 31.329703 31.839159 28.304957 33.844992 -380.41922 0 1696400 -380.41942 -380.41942 -7.4251917 -6.9424066 -7.0278157 -8.3053527 -380.41942 0 1696500 -380.41943 -380.41943 0.42797573 -2.6729973 3.7614692 0.19545531 -380.41943 0 1696600 -380.41943 -380.41943 -0.010451838 0.024294213 -0.037307157 -0.018342571 -380.41943 0 1696700 -380.41943 -380.41943 -0.030232129 -0.10449599 -0.005200297 0.018999904 -380.41943 0 1696800 -380.41943 -380.41943 -0.00010902875 0.00016298795 -0.00036390089 -0.00012617332 -380.41943 0 1696900 -380.41943 -380.41943 -2.8206095e-09 -6.989856e-08 2.1243115e-08 4.0193617e-08 -380.41943 0 1696975 -380.41943 -380.41943 -2.9696465e-09 -4.6029173e-09 -1.940597e-09 -2.3654251e-09 -380.41943 0 Loop time of 0.806087 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419167884 -380.419429247 -380.419429247 Force two-norm initial, final = 0.36048 6.12639e-12 Force max component initial, final = 0.277332 4.02142e-12 Final line search alpha, max atom move = 1 4.02142e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69131 | 0.69131 | 0.69131 | 0.0 | 85.76 Neigh | 0.014465 | 0.014465 | 0.014465 | 0.0 | 1.79 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.91 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.07589 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696975 -380.40984 -380.40984 -3.6795259 -73.430674 -14.676165 77.068262 -380.40984 0 1697000 -380.40987 -380.40987 26.6238 23.857609 25.657048 30.356744 -380.40987 0 1697100 -380.40988 -380.40988 -0.57767074 -0.83252445 0.16780625 -1.068294 -380.40988 0 1697200 -380.40988 -380.40988 -0.018667476 0.40927198 -0.43761074 -0.027663662 -380.40988 0 1697300 -380.40988 -380.40988 0.0044613591 0.0023984673 0.0055385446 0.0054470653 -380.40988 0 1697381 -380.40988 -380.40988 3.0953639e-07 0.00027277139 0.0002179601 -0.00048980288 -380.40988 0 Loop time of 0.507507 on 1 procs for 406 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409839863 -380.409879492 -380.409879492 Force two-norm initial, final = 0.0949075 5.26715e-07 Force max component initial, final = 0.067319 4.27821e-07 Final line search alpha, max atom move = 1 4.27821e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43232 | 0.43232 | 0.43232 | 0.0 | 85.19 Neigh | 0.011824 | 0.011824 | 0.011824 | 0.0 | 2.33 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 2.93 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.04792 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697381 -380.42703 -380.42703 -29.235417 167.16258 -131.08628 -123.78256 -380.42703 0 1697400 -380.42715 -380.42715 -31.766802 -2.3786382 -30.643743 -62.278026 -380.42715 0 1697500 -380.42717 -380.42717 -1.229024 -5.761215 5.1574019 -3.083259 -380.42717 0 1697600 -380.42717 -380.42717 -1.3845799 1.5624818 -0.69475724 -5.0214643 -380.42717 0 1697700 -380.42717 -380.42717 0.090205265 0.98805689 2.4014682 -3.1189093 -380.42717 0 1697800 -380.42717 -380.42717 -0.02750566 -0.35935556 -0.20485113 0.48168971 -380.42717 0 1697900 -380.42717 -380.42717 0.00059935386 0.0014359423 -0.00058937083 0.00095149017 -380.42717 0 1698000 -380.42717 -380.42717 9.5420311e-07 3.6191987e-06 -2.9725094e-06 2.2159201e-06 -380.42717 0 1698100 -380.42717 -380.42717 3.7531647e-08 3.8809768e-07 -6.74903e-07 3.9940026e-07 -380.42717 0 1698146 -380.42717 -380.42717 3.077733e-08 1.6336132e-07 -1.2862902e-07 5.7599692e-08 -380.42717 0 Loop time of 0.926819 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.427033188 -380.427174537 -380.427174537 Force two-norm initial, final = 0.217419 1.89388e-10 Force max component initial, final = 0.146017 1.42675e-10 Final line search alpha, max atom move = 1 1.42675e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79588 | 0.79588 | 0.79588 | 0.0 | 85.87 Neigh | 0.01575 | 0.01575 | 0.01575 | 0.0 | 1.70 Comm | 0.026686 | 0.026686 | 0.026686 | 0.0 | 2.88 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.10 Other | | 0.08735 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698146 -380.46608 -380.46608 -76.281781 358.15107 -248.58676 -338.40965 -380.46608 0 1698200 -380.46663 -380.46663 -21.514684 28.108795 -57.522189 -35.130658 -380.46663 0 1698300 -380.46665 -380.46665 -3.3336961 -5.3759954 -2.0799504 -2.5451424 -380.46665 0 1698400 -380.46665 -380.46665 -0.25807178 0.12326258 -0.79308269 -0.10439523 -380.46665 0 1698500 -380.46665 -380.46665 8.1526248e-06 0.00040598074 -0.00032513322 -5.6389646e-05 -380.46665 0 1698600 -380.46665 -380.46665 -1.2444611e-07 -1.9185742e-07 1.699793e-08 -1.9847885e-07 -380.46665 0 1698700 -380.46665 -380.46665 -3.3926787e-08 -6.8306205e-08 -1.9262889e-08 -1.4211266e-08 -380.46665 0 Loop time of 0.713835 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.466081518 -380.466646163 -380.466646163 Force two-norm initial, final = 0.486405 6.41649e-11 Force max component initial, final = 0.312833 5.96433e-11 Final line search alpha, max atom move = 1 5.96433e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59736 | 0.59736 | 0.59736 | 0.0 | 83.68 Neigh | 0.028034 | 0.028034 | 0.028034 | 0.0 | 3.93 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 3.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.10 Other | | 0.06617 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 45 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 : 1698700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698700 -380.51915 -380.51915 -186.12265 365.64432 -371.53908 -552.47317 -380.51915 0 1698800 -380.5203 -380.5203 3.4082102 5.2735046 7.6010582 -2.6499321 -380.5203 0 1698900 -380.5203 -380.5203 -1.2939052 -1.1789787 0.062407254 -2.7651442 -380.5203 0 1699000 -380.5203 -380.5203 2.7226675 1.4179876 3.00134 3.7486748 -380.5203 0 1699100 -380.5203 -380.5203 0.0036074342 -0.039739177 0.052811439 -0.0022499588 -380.5203 0 1699200 -380.5203 -380.5203 0.0022769273 0.0030535295 0.00024909665 0.0035281557 -380.5203 0 1699236 -380.5203 -380.5203 3.2808941e-05 -0.00012196722 -6.7073444e-06 0.00022710139 -380.5203 0 Loop time of 0.676382 on 1 procs for 536 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 = -380.519154306 -380.520303858 -380.520303858 Force two-norm initial, final = 0.670232 2.50179e-07 Force max component initial, final = 0.482524 1.98373e-07 Final line search alpha, max atom move = 1 1.98373e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55569 | 0.55569 | 0.55569 | 0.0 | 82.16 Neigh | 0.038807 | 0.038807 | 0.038807 | 0.0 | 5.74 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 3.04 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.09 Other | | 0.0606 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 69 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 : 1699236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699236 -380.58018 -380.58018 -404.31574 36.483858 -510.80502 -738.62607 -380.58018 0 1699300 -380.58184 -380.58184 -19.330248 -36.780705 -11.91264 -9.2973984 -380.58184 0 1699400 -380.58188 -380.58188 1.4358977 0.48325657 3.081105 0.74333157 -380.58188 0 1699500 -380.58188 -380.58188 1.2308036 1.4488452 2.7994692 -0.55590364 -380.58188 0 1699600 -380.58188 -380.58188 -0.13460054 0.16236477 -0.70889027 0.14272388 -380.58188 0 1699700 -380.58188 -380.58188 -0.014128421 -0.0012516523 0.061136447 -0.10227006 -380.58188 0 1699762 -380.58188 -380.58188 -0.0007775037 0.00026904274 -0.00094942854 -0.0016521253 -380.58188 0 Loop time of 0.672787 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.580182241 -380.581879367 -380.581879367 Force two-norm initial, final = 0.794904 5.16198e-06 Force max component initial, final = 0.645006 1.44271e-06 Final line search alpha, max atom move = 1 1.44271e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55132 | 0.55132 | 0.55132 | 0.0 | 81.95 Neigh | 0.03973 | 0.03973 | 0.03973 | 0.0 | 5.91 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 3.03 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.06053 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699762 -380.6436 -380.6436 -482.02648 -131.54796 -618.66458 -695.86689 -380.6436 0 1699800 -380.64477 -380.64477 12.978059 -23.404097 58.350761 3.9875146 -380.64477 0 1699900 -380.64486 -380.64486 0.90796113 5.8711032 1.3496574 -4.4968773 -380.64486 0 1700000 -380.64486 -380.64486 0.14136355 0.12576083 0.19300153 0.1053283 -380.64486 0 1700100 -380.64486 -380.64486 -0.017401761 -0.013196097 -0.032058009 -0.006951177 -380.64486 0 1700200 -380.64486 -380.64486 3.3424657e-06 3.3493891e-06 4.1418973e-06 2.5361106e-06 -380.64486 0 1700239 -380.64486 -380.64486 1.3811425e-09 1.4559331e-08 9.633276e-09 -2.0049179e-08 -380.64486 0 Loop time of 0.597363 on 1 procs for 477 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 = -380.643598307 -380.644859385 -380.644859385 Force two-norm initial, final = 0.828474 3.75731e-11 Force max component initial, final = 0.607493 1.7501e-11 Final line search alpha, max atom move = 1 1.7501e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49573 | 0.49573 | 0.49573 | 0.0 | 82.99 Neigh | 0.029958 | 0.029958 | 0.029958 | 0.0 | 5.01 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 2.98 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.05322 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700239 -380.69595 -380.69595 -367.16515 23.966935 -654.99101 -470.47139 -380.69595 0 1700300 -380.69648 -380.69648 -3.4078957 -8.8952731 -3.4202128 2.0917988 -380.69648 0 1700400 -380.69648 -380.69648 0.22177415 1.1266065 0.087148019 -0.54843207 -380.69648 0 1700500 -380.69648 -380.69648 0.74146062 1.5221513 1.1047297 -0.40249919 -380.69648 0 1700600 -380.69648 -380.69648 -0.13723524 -0.20515761 -0.063331961 -0.14321615 -380.69648 0 1700700 -380.69648 -380.69648 -0.0035285147 0.005468833 -0.013417311 -0.0026370659 -380.69648 0 1700800 -380.69648 -380.69648 -0.017658407 -0.018244051 -0.017305293 -0.017425877 -380.69648 0 1700900 -380.69648 -380.69648 -0.0017287651 -0.0016465504 -0.0014443761 -0.0020953689 -380.69648 0 1701000 -380.69648 -380.69648 1.234269e-06 3.2607587e-06 8.8662273e-06 -8.424179e-06 -380.69648 0 1701043 -380.69648 -380.69648 8.5055478e-08 -4.549031e-09 1.286391e-08 2.4685155e-07 -380.69648 0 Loop time of 0.985767 on 1 procs for 804 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.695949874 -380.69648265 -380.69648265 Force two-norm initial, final = 0.707108 6.29838e-10 Force max component initial, final = 0.571632 2.15409e-10 Final line search alpha, max atom move = 1 2.15409e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84734 | 0.84734 | 0.84734 | 0.0 | 85.96 Neigh | 0.017592 | 0.017592 | 0.017592 | 0.0 | 1.78 Comm | 0.02804 | 0.02804 | 0.02804 | 0.0 | 2.84 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.09 Other | | 0.09169 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701043 -380.72558 -380.72558 -197.2191 270.25141 -622.51974 -239.38895 -380.72558 0 1701100 -380.72583 -380.72583 -23.080127 -28.643813 -25.943601 -14.652966 -380.72583 0 1701200 -380.72583 -380.72583 -1.3257103 -1.3361367 -1.1964787 -1.4445154 -380.72583 0 1701300 -380.72583 -380.72583 0.07037095 0.2408855 -0.18917914 0.15940649 -380.72583 0 1701400 -380.72583 -380.72583 0.00049161063 0.0066474733 0.0050338892 -0.010206531 -380.72583 0 1701500 -380.72583 -380.72583 -1.1411728e-05 -1.3027656e-05 -1.2577765e-05 -8.6297624e-06 -380.72583 0 1701505 -380.72583 -380.72583 -5.0064587e-07 -5.6130603e-06 -6.8800058e-06 1.0991128e-05 -380.72583 0 Loop time of 0.562041 on 1 procs for 462 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 = -380.725577585 -380.725833647 -380.725833647 Force two-norm initial, final = 0.628684 1.3595e-08 Force max component initial, final = 0.54317 9.58942e-09 Final line search alpha, max atom move = 1 9.58942e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47955 | 0.47955 | 0.47955 | 0.0 | 85.32 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 2.40 Comm | 0.016271 | 0.016271 | 0.016271 | 0.0 | 2.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.05211 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701505 -380.72687 -380.72687 -10.862156 520.44812 -541.59512 -11.439467 -380.72687 0 1701600 -380.72708 -380.72708 1.6826233 1.9467635 -1.2784278 4.3795344 -380.72708 0 1701700 -380.72708 -380.72708 0.10292191 0.52419438 0.1200839 -0.33551257 -380.72708 0 1701800 -380.72708 -380.72708 0.29179572 0.58012796 0.19495371 0.1003055 -380.72708 0 1701900 -380.72708 -380.72708 -0.063151521 0.26464966 -0.65476519 0.20066096 -380.72708 0 1702000 -380.72708 -380.72708 -5.773367e-05 -0.00045138249 0.0017443655 -0.001466184 -380.72708 0 1702003 -380.72708 -380.72708 0.0002663066 0.0045348727 -0.00071609463 -0.0030198583 -380.72708 0 Loop time of 0.588075 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.726866758 -380.727083449 -380.727083449 Force two-norm initial, final = 0.655527 4.84782e-06 Force max component initial, final = 0.472503 3.9547e-06 Final line search alpha, max atom move = 1 3.9547e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5117 | 0.5117 | 0.5117 | 0.0 | 87.01 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 0.60 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.05561 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702003 -380.69746 -380.69746 155.42768 696.18408 -439.10204 209.20102 -380.69746 0 1702100 -380.69777 -380.69777 -0.78095012 -1.6379333 -1.506671 0.80175401 -380.69777 0 1702200 -380.69777 -380.69777 -2.0400032 -1.3437236 -2.3697068 -2.4065792 -380.69777 0 1702300 -380.69777 -380.69777 -0.69646511 -1.0133501 -1.5034485 0.42740322 -380.69777 0 1702400 -380.69777 -380.69777 -0.085174412 1.0508264 -1.4475889 0.14123929 -380.69777 0 1702500 -380.69777 -380.69777 -0.0082950472 0.015467436 -0.010998833 -0.029353744 -380.69777 0 1702600 -380.69777 -380.69777 -1.4800371e-05 3.1051871e-05 -6.5227361e-06 -6.8930246e-05 -380.69777 0 1702700 -380.69777 -380.69777 -2.0347688e-05 -2.7814483e-05 -5.6087402e-07 -3.2667705e-05 -380.69777 0 1702800 -380.69777 -380.69777 -6.2554138e-08 -9.5237741e-08 -3.3654595e-08 -5.8770079e-08 -380.69777 0 1702863 -380.69777 -380.69777 1.4484008e-08 2.9450862e-08 2.6637577e-09 1.1337404e-08 -380.69777 0 Loop time of 1.03294 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.697457246 -380.697771025 -380.697771025 Force two-norm initial, final = 0.741418 2.77951e-11 Force max component initial, final = 0.607367 2.56841e-11 Final line search alpha, max atom move = 1 2.56841e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89613 | 0.89613 | 0.89613 | 0.0 | 86.76 Neigh | 0.0092158 | 0.0092158 | 0.0092158 | 0.0 | 0.89 Comm | 0.029186 | 0.029186 | 0.029186 | 0.0 | 2.83 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.16 Other | | 0.0966 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1702863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702863 -380.63653 -380.63653 258.60606 724.08149 -339.35591 391.0926 -380.63653 0 1702900 -380.63699 -380.63699 18.346959 -19.522636 35.190799 39.372713 -380.63699 0 1703000 -380.63701 -380.63701 0.084949001 1.5544319 0.35860175 -1.6581867 -380.63701 0 1703100 -380.63701 -380.63701 -1.9104451 -2.3297631 -0.73171262 -2.6698595 -380.63701 0 1703200 -380.63701 -380.63701 0.9238099 0.50908144 1.7006321 0.5617162 -380.63701 0 1703300 -380.63701 -380.63701 0.15803208 -0.10384369 0.0023209361 0.57561899 -380.63701 0 1703400 -380.63701 -380.63701 0.22581412 0.51922752 0.46701619 -0.30880136 -380.63701 0 1703500 -380.63701 -380.63701 -0.02312664 -0.035440003 -0.11298385 0.079043932 -380.63701 0 1703600 -380.63701 -380.63701 0.010958065 -0.051763889 0.073953487 0.010684598 -380.63701 0 1703700 -380.63701 -380.63701 0.00014208828 0.00018361523 0.0001560687 8.6580927e-05 -380.63701 0 1703719 -380.63701 -380.63701 -0.0001532074 -0.00015782396 -0.00015030728 -0.00015149097 -380.63701 0 Loop time of 1.05482 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636527729 -380.637008726 -380.637008726 Force two-norm initial, final = 0.778218 2.32404e-07 Force max component initial, final = 0.631766 1.37665e-07 Final line search alpha, max atom move = 1 1.37665e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91044 | 0.91044 | 0.91044 | 0.0 | 86.31 Neigh | 0.013706 | 0.013706 | 0.013706 | 0.0 | 1.30 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 2.87 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.11 Other | | 0.09909 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703719 -380.54439 -380.54439 284.28687 606.60709 -257.60014 503.85366 -380.54439 0 1703800 -380.54506 -380.54506 -7.1164292 -9.1488201 -18.659529 6.459062 -380.54506 0 1703900 -380.54507 -380.54507 2.1408682 2.141178 1.0928792 3.1885474 -380.54507 0 1704000 -380.54507 -380.54507 1.8237809 2.3059291 2.7115734 0.45384041 -380.54507 0 1704100 -380.54507 -380.54507 0.0020806676 -0.044972959 -0.049512855 0.10072782 -380.54507 0 1704200 -380.54507 -380.54507 0.039146032 0.042620487 0.036047145 0.038770465 -380.54507 0 1704300 -380.54507 -380.54507 5.0504724e-06 -3.6426136e-05 6.631978e-05 -1.4742227e-05 -380.54507 0 1704400 -380.54507 -380.54507 3.6906498e-07 7.9672339e-07 3.2033968e-06 -2.8929253e-06 -380.54507 0 1704500 -380.54507 -380.54507 -1.5477771e-08 -1.2489579e-08 -2.2594668e-08 -1.1349065e-08 -380.54507 0 1704543 -380.54507 -380.54507 -1.2028017e-08 -2.4122593e-08 -9.7917372e-09 -2.1697217e-09 -380.54507 0 Loop time of 1.02756 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544393142 -380.545073275 -380.545073275 Force two-norm initial, final = 0.72735 2.34171e-11 Force max component initial, final = 0.529356 2.10474e-11 Final line search alpha, max atom move = 1 2.10474e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85181 | 0.85181 | 0.85181 | 0.0 | 82.90 Neigh | 0.051889 | 0.051889 | 0.051889 | 0.0 | 5.05 Comm | 0.030773 | 0.030773 | 0.030773 | 0.0 | 2.99 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.09 Other | | 0.09192 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 91 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 : 1704543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704543 -380.42331 -380.42331 244.87712 375.36704 -204.44288 563.70721 -380.42331 0 1704600 -380.42429 -380.42429 12.542731 32.847229 23.254557 -18.473594 -380.42429 0 1704700 -380.42431 -380.42431 -0.38259746 -0.3040852 1.9781321 -2.8218393 -380.42431 0 1704800 -380.42431 -380.42431 3.8957127 2.1220441 2.9757283 6.5893657 -380.42431 0 1704900 -380.42431 -380.42431 0.36347907 1.9247303 -0.25878838 -0.57550473 -380.42431 0 1705000 -380.42431 -380.42431 -0.001546272 -0.0051227029 -0.0038812258 0.0043651126 -380.42431 0 1705058 -380.42431 -380.42431 0.0052431372 0.010951395 0.0022806579 0.0024973586 -380.42431 0 Loop time of 0.672004 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423313152 -380.424310725 -380.424310725 Force two-norm initial, final = 0.624926 1.00603e-05 Force max component initial, final = 0.492013 9.55861e-06 Final line search alpha, max atom move = 1 9.55861e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55042 | 0.55042 | 0.55042 | 0.0 | 81.91 Neigh | 0.04015 | 0.04015 | 0.04015 | 0.0 | 5.97 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.06037 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 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 : 1705058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705058 -380.27729 -380.27729 136.56304 -2.7426566 -200.7425 613.17429 -380.27729 0 1705100 -380.27885 -380.27885 10.963626 4.6921111 9.8093473 18.389419 -380.27885 0 1705200 -380.27894 -380.27894 -0.89169926 -0.83615395 -2.7941963 0.95525244 -380.27894 0 1705300 -380.27894 -380.27894 -1.0661066 -2.5447187 -0.67460133 0.021000346 -380.27894 0 1705400 -380.27894 -380.27894 0.10022402 0.08485381 -0.13813498 0.35395322 -380.27894 0 1705500 -380.27894 -380.27894 -2.9408356e-05 1.6040778e-05 6.7358642e-05 -0.00017162449 -380.27894 0 1705600 -380.27894 -380.27894 1.3245466e-06 2.0754926e-06 -1.1171594e-06 3.0153067e-06 -380.27894 0 1705700 -380.27894 -380.27894 8.4592784e-09 -4.0697435e-09 1.4817598e-08 1.4629981e-08 -380.27894 0 1705709 -380.27894 -380.27894 -7.3638415e-09 -1.0807985e-08 -5.799318e-09 -5.4842212e-09 -380.27894 0 Loop time of 0.807929 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.277291095 -380.278944848 -380.278944848 Force two-norm initial, final = 0.577706 1.94752e-11 Force max component initial, final = 0.535287 9.4372e-12 Final line search alpha, max atom move = 1 9.4372e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66982 | 0.66982 | 0.66982 | 0.0 | 82.91 Neigh | 0.041775 | 0.041775 | 0.041775 | 0.0 | 5.17 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 2.96 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.0715 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705709 -380.11154 -380.11154 34.317912 -369.07153 -197.849 669.87427 -380.11154 0 1705800 -380.11435 -380.11435 -15.570375 -41.602798 0.38616208 -5.4944889 -380.11435 0 1705900 -380.11436 -380.11436 -1.6564642 -1.6786644 -2.2359315 -1.0547967 -380.11436 0 1706000 -380.11436 -380.11436 -0.34165957 -0.16441503 -0.10379232 -0.75677136 -380.11436 0 1706100 -380.11436 -380.11436 -0.0065617233 0.0054108502 -0.097080387 0.071984367 -380.11436 0 1706200 -380.11436 -380.11436 -4.9172213e-05 0.00087353599 -0.00076688553 -0.0002541671 -380.11436 0 1706300 -380.11436 -380.11436 -3.8002963e-06 -4.2801411e-06 -2.0200745e-06 -5.1006732e-06 -380.11436 0 1706400 -380.11436 -380.11436 -9.1210708e-09 -7.6895167e-09 -1.4878311e-08 -4.7953852e-09 -380.11436 0 1706480 -380.11436 -380.11436 2.7740728e-10 -1.3388418e-08 1.8787582e-08 -4.5669429e-09 -380.11436 0 Loop time of 0.968324 on 1 procs for 771 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 = -380.111543571 -380.114360157 -380.114360157 Force two-norm initial, final = 0.70905 2.06661e-11 Force max component initial, final = 0.584872 1.64063e-11 Final line search alpha, max atom move = 1 1.64063e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8093 | 0.8093 | 0.8093 | 0.0 | 83.58 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 4.37 Comm | 0.028581 | 0.028581 | 0.028581 | 0.0 | 2.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.09 Other | | 0.0871 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706480 -379.9352 -379.9352 47.756806 -474.8261 -105.61329 723.7098 -379.9352 0 1706500 -379.93893 -379.93893 34.095844 57.101743 109.58859 -64.402803 -379.93893 0 1706600 -379.93951 -379.93951 11.661857 29.802721 43.228564 -38.045714 -379.93951 0 1706700 -379.93958 -379.93958 0.11021612 -10.209018 -4.5536527 15.09332 -379.93958 0 1706800 -379.93959 -379.93959 -0.68685222 0.58878119 -0.080920387 -2.5684175 -379.93959 0 1706900 -379.93959 -379.93959 -1.1236957 -1.2089414 -1.5894729 -0.5726728 -379.93959 0 1707000 -379.93959 -379.93959 0.016894047 -0.016379953 0.077061014 -0.0099989191 -379.93959 0 1707100 -379.93959 -379.93959 0.033867854 -0.056992474 0.083485233 0.075110804 -379.93959 0 1707135 -379.93959 -379.93959 0.0035875429 0.0043069863 0.0019767996 0.0044788429 -379.93959 0 Loop time of 0.987096 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.935202464 -379.93959096 -379.93959096 Force two-norm initial, final = 0.787468 6.60121e-06 Force max component initial, final = 0.631968 3.90984e-06 Final line search alpha, max atom move = 1 3.90984e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7051 | 0.7051 | 0.7051 | 0.0 | 71.43 Neigh | 0.16925 | 0.16925 | 0.16925 | 0.0 | 17.15 Comm | 0.034528 | 0.034528 | 0.034528 | 0.0 | 3.50 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.07722 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 291 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707135 -379.76073 -379.76073 116.1199 -404.95286 10.824491 742.48806 -379.76073 0 1707200 -379.76631 -379.76631 -8.4034016 -14.579676 -23.473317 12.842788 -379.76631 0 1707300 -379.7665 -379.7665 4.5190056 -11.319924 21.344677 3.5322639 -379.7665 0 1707400 -379.76651 -379.76651 0.14994446 2.56242 0.74837329 -2.8609599 -379.76651 0 1707500 -379.76651 -379.76651 0.17981869 0.15558312 0.17695366 0.20691928 -379.76651 0 1707600 -379.76651 -379.76651 0.0010428734 0.00024753251 0.0014071292 0.0014739586 -379.76651 0 1707700 -379.76651 -379.76651 3.871621e-06 3.4243097e-06 4.2200458e-06 3.9705074e-06 -379.76651 0 1707756 -379.76651 -379.76651 9.1562443e-09 -3.6006962e-08 1.474935e-07 -8.4017803e-08 -379.76651 0 Loop time of 0.840252 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.760728007 -379.766510164 -379.766510164 Force two-norm initial, final = 0.77257 1.52863e-10 Force max component initial, final = 0.648531 1.28855e-10 Final line search alpha, max atom move = 1 1.28855e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6657 | 0.6657 | 0.6657 | 0.0 | 79.23 Neigh | 0.074458 | 0.074458 | 0.074458 | 0.0 | 8.86 Comm | 0.026643 | 0.026643 | 0.026643 | 0.0 | 3.17 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.07248 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 120 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 : 1707756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707756 -379.59945 -379.59945 171.15002 -280.87896 73.824562 720.50444 -379.59945 0 1707800 -379.60519 -379.60519 49.735334 28.577885 117.58318 3.0449324 -379.60519 0 1707900 -379.60574 -379.60574 12.968952 12.452458 9.1036094 17.350789 -379.60574 0 1708000 -379.60575 -379.60575 -2.9892256 -3.6906819 -5.827198 0.55020319 -379.60575 0 1708100 -379.60575 -379.60575 0.038719586 0.023086807 -0.059547487 0.15261944 -379.60575 0 1708200 -379.60575 -379.60575 -0.0093201937 -0.018751501 -0.0042148566 -0.004994224 -379.60575 0 1708300 -379.60575 -379.60575 -4.0227866e-06 4.1337448e-06 -1.3677999e-05 -2.524106e-06 -379.60575 0 1708400 -379.60575 -379.60575 -1.8469556e-07 8.8543948e-08 2.6457032e-08 -6.6908766e-07 -379.60575 0 1708500 -379.60575 -379.60575 2.3055501e-09 1.3077967e-08 9.5373157e-09 -1.5698633e-08 -379.60575 0 1708527 -379.60575 -379.60575 -3.4724118e-09 -1.0258252e-08 7.9640472e-09 -8.1230305e-09 -379.60575 0 Loop time of 0.999652 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.599454873 -379.605752465 -379.605752465 Force two-norm initial, final = 0.716946 1.44125e-11 Force max component initial, final = 0.629586 8.97135e-12 Final line search alpha, max atom move = 1 8.97135e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81624 | 0.81624 | 0.81624 | 0.0 | 81.65 Neigh | 0.063726 | 0.063726 | 0.063726 | 0.0 | 6.37 Comm | 0.030246 | 0.030246 | 0.030246 | 0.0 | 3.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.10 Other | | 0.08831 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 105 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 : 1708527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708527 -379.45867 -379.45867 177.36641 -176.74958 31.872468 676.97635 -379.45867 0 1708600 -379.46437 -379.46437 -16.222571 -40.135823 -2.2714812 -6.2604084 -379.46437 0 1708700 -379.46439 -379.46439 5.3865342 6.9078562 4.9931041 4.2586423 -379.46439 0 1708800 -379.46439 -379.46439 0.0083097565 0.012222112 0.0079976419 0.004709516 -379.46439 0 1708900 -379.46439 -379.46439 -0.011810118 -0.013025993 -0.011193634 -0.011210727 -379.46439 0 1709000 -379.46439 -379.46439 9.8078771e-10 1.293056e-07 1.7493842e-07 -3.0130166e-07 -379.46439 0 1709100 -379.46439 -379.46439 -3.7986605e-09 2.7563139e-08 -2.6441227e-08 -1.2517894e-08 -379.46439 0 1709128 -379.46439 -379.46439 -1.7089568e-08 -7.3946825e-09 -1.1438609e-08 -3.2435412e-08 -379.46439 0 Loop time of 0.757099 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.458668321 -379.464389147 -379.464389147 Force two-norm initial, final = 0.648197 3.09492e-11 Force max component initial, final = 0.591854 2.8355e-11 Final line search alpha, max atom move = 1 2.8355e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62539 | 0.62539 | 0.62539 | 0.0 | 82.60 Neigh | 0.04118 | 0.04118 | 0.04118 | 0.0 | 5.44 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.00 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06699 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 73 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 : 1709128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709128 -379.34138 -379.34138 130.78863 -131.46601 -105.43471 629.26662 -379.34138 0 1709200 -379.34567 -379.34567 -4.3799905 -43.712846 -66.08763 96.660504 -379.34567 0 1709300 -379.34587 -379.34587 8.423404 8.8411945 14.761331 1.6676867 -379.34587 0 1709400 -379.34588 -379.34588 -2.4444018 2.8633843 -1.4196676 -8.7769222 -379.34588 0 1709500 -379.34588 -379.34588 0.32811639 0.46815868 0.43406891 0.082121591 -379.34588 0 1709600 -379.34588 -379.34588 0.10129842 0.10968695 0.056419071 0.13778924 -379.34588 0 1709700 -379.34588 -379.34588 0.049008312 -0.042222827 0.10102634 0.088221422 -379.34588 0 1709800 -379.34588 -379.34588 0.00098008549 0.0034862912 0.00062244472 -0.0011684795 -379.34588 0 1709900 -379.34588 -379.34588 -6.4556363e-06 -8.0810947e-05 -0.00010365075 0.00016509478 -379.34588 0 1710000 -379.34588 -379.34588 -8.2920143e-08 1.2185264e-07 -5.0516491e-07 1.3455183e-07 -379.34588 0 1710046 -379.34588 -379.34588 -6.8467783e-09 -3.8355439e-09 -2.1130642e-09 -1.4591727e-08 -379.34588 0 Loop time of 1.22328 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.341384304 -379.345877364 -379.345877364 Force two-norm initial, final = 0.596498 1.47063e-11 Force max component initial, final = 0.550434 1.27622e-11 Final line search alpha, max atom move = 1 1.27622e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98524 | 0.98524 | 0.98524 | 0.0 | 80.54 Neigh | 0.092529 | 0.092529 | 0.092529 | 0.0 | 7.56 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 3.09 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.09 Other | | 0.1064 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 167 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710046 -379.24842 -379.24842 69.896512 -175.91334 -204.31334 589.91622 -379.24842 0 1710100 -379.25137 -379.25137 145.05597 45.11603 228.07452 161.97735 -379.25137 0 1710200 -379.25167 -379.25167 7.0572165 -3.0023054 7.410898 16.763057 -379.25167 0 1710300 -379.25168 -379.25168 -0.0043198007 -0.093605144 -0.65609564 0.73674138 -379.25168 0 1710400 -379.25169 -379.25169 -1.7277324 -2.4045109 -2.4786116 -0.3000747 -379.25169 0 1710500 -379.25169 -379.25169 -0.020509756 -0.029313818 0.054548751 -0.086764202 -379.25169 0 1710600 -379.25169 -379.25169 -0.0068012407 -0.01104973 -0.0077442934 -0.0016096991 -379.25169 0 1710700 -379.25169 -379.25169 -0.0017251267 0.010639873 -0.002946054 -0.012869199 -379.25169 0 1710800 -379.25169 -379.25169 -1.0498211e-06 -8.9154259e-06 -1.3606559e-05 1.9372521e-05 -379.25169 0 1710893 -379.25169 -379.25169 1.3040005e-08 -1.5156144e-07 2.3065464e-07 -3.9973188e-08 -379.25169 0 Loop time of 1.08578 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.248424397 -379.251685287 -379.251685287 Force two-norm initial, final = 0.583334 2.46036e-10 Force max component initial, final = 0.516257 2.01949e-10 Final line search alpha, max atom move = 1 2.01949e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87797 | 0.87797 | 0.87797 | 0.0 | 80.86 Neigh | 0.078901 | 0.078901 | 0.078901 | 0.0 | 7.27 Comm | 0.033249 | 0.033249 | 0.033249 | 0.0 | 3.06 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.09 Other | | 0.09455 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1710893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710893 -379.17891 -379.17891 -44.692143 -392.271 -235.73564 493.93022 -379.17891 0 1710900 -379.17979 -379.17979 31.192053 66.768028 -21.321286 48.129416 -379.17979 0 1711000 -379.18062 -379.18062 -30.70828 -40.302916 -52.043865 0.22194176 -379.18062 0 1711100 -379.18064 -379.18064 5.0712191 5.6321058 5.8096999 3.7718516 -379.18064 0 1711200 -379.18064 -379.18064 -3.0813554 -2.13148 -1.2622344 -5.8503518 -379.18064 0 1711300 -379.18064 -379.18064 -1.0158561 -1.0869897 -0.78659856 -1.17398 -379.18064 0 1711400 -379.18064 -379.18064 0.054856592 0.073368942 0.067736789 0.023464045 -379.18064 0 1711500 -379.18064 -379.18064 0.023929407 0.036877754 -0.013246188 0.048156656 -379.18064 0 1711598 -379.18064 -379.18064 0.00011445251 9.2337683e-05 0.00014771185 0.00010330801 -379.18064 0 Loop time of 0.997894 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.178912023 -379.180643844 -379.180643844 Force two-norm initial, final = 0.595601 1.43707e-06 Force max component initial, final = 0.432425 3.39048e-07 Final line search alpha, max atom move = 1 3.39048e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75381 | 0.75381 | 0.75381 | 0.0 | 75.54 Neigh | 0.12762 | 0.12762 | 0.12762 | 0.0 | 12.79 Comm | 0.033095 | 0.033095 | 0.033095 | 0.0 | 3.32 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.08235 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 228 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 : 1711598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711598 -379.12882 -379.12882 -146.68733 -570.71211 -214.5895 345.23962 -379.12882 0 1711600 -379.12894 -379.12894 -25.819992 -54.355209 3.0980906 -26.202857 -379.12894 0 1711700 -379.12947 -379.12947 6.1743707 -3.0149796 15.462695 6.0753965 -379.12947 0 1711800 -379.12947 -379.12947 3.9569787 6.0051121 -0.40649439 6.2723184 -379.12947 0 1711900 -379.12947 -379.12947 -0.76158395 -1.1983022 -1.455193 0.36874334 -379.12947 0 1712000 -379.12948 -379.12948 -1.1841558 -1.1056298 -1.1185897 -1.3282479 -379.12948 0 1712100 -379.12948 -379.12948 0.033906569 0.074523234 -0.021720412 0.048916884 -379.12948 0 1712136 -379.12948 -379.12948 -0.0085495384 -0.017290777 -0.0091320572 0.00077421922 -379.12948 0 Loop time of 0.657792 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.128819788 -379.129475085 -379.129475085 Force two-norm initial, final = 0.614952 1.72543e-05 Force max component initial, final = 0.49975 1.5146e-05 Final line search alpha, max atom move = 1 1.5146e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53312 | 0.53312 | 0.53312 | 0.0 | 81.05 Neigh | 0.046435 | 0.046435 | 0.046435 | 0.0 | 7.06 Comm | 0.020414 | 0.020414 | 0.020414 | 0.0 | 3.10 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.05709 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712136 -379.09818 -379.09818 -126.09908 -433.6908 -151.85234 207.2459 -379.09818 0 1712200 -379.09838 -379.09838 -10.047893 -27.712969 -12.481949 10.051238 -379.09838 0 1712300 -379.0984 -379.0984 0.81821286 1.1125912 0.55843383 0.78361355 -379.0984 0 1712400 -379.09841 -379.09841 -0.097856092 -0.21987289 -0.076096297 0.0024009115 -379.09841 0 1712477 -379.09841 -379.09841 -0.019979778 -0.036524788 0.078296364 -0.10171091 -379.09841 0 Loop time of 0.44924 on 1 procs for 341 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 = -379.09817986 -379.098405276 -379.098405276 Force two-norm initial, final = 0.441925 0.000139728 Force max component initial, final = 0.379778 8.90459e-05 Final line search alpha, max atom move = 1 8.90459e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35436 | 0.35436 | 0.35436 | 0.0 | 78.88 Neigh | 0.041298 | 0.041298 | 0.041298 | 0.0 | 9.19 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 3.19 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.09 Other | | 0.03881 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712477 -379.08951 -379.08951 -39.946801 -118.9102 -59.157792 58.227593 -379.08951 0 1712500 -379.08954 -379.08954 -2.7192478 -0.59810524 -4.1103732 -3.4492651 -379.08954 0 1712600 -379.08955 -379.08955 -0.3875566 2.2325933 -5.4222432 2.0269801 -379.08955 0 1712700 -379.08955 -379.08955 -0.53283375 0.1432035 -0.3098713 -1.4318335 -379.08955 0 1712800 -379.08955 -379.08955 0.0043690801 0.00043322716 -0.025910008 0.038584021 -379.08955 0 1712900 -379.08955 -379.08955 -0.00010287784 0.00047896261 -0.0010089179 0.00022132176 -379.08955 0 1713000 -379.08955 -379.08955 -4.8056691e-06 6.1603044e-07 -3.1744763e-06 -1.1858561e-05 -379.08955 0 1713100 -379.08955 -379.08955 -3.4177419e-09 -4.8067648e-09 4.5881961e-09 -1.0034657e-08 -379.08955 0 1713107 -379.08955 -379.08955 2.5513532e-08 2.1260121e-08 1.5138978e-08 4.0141499e-08 -379.08955 0 Loop time of 0.747081 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.08950514 -379.089550477 -379.089550477 Force two-norm initial, final = 0.127401 4.6944e-11 Force max component initial, final = 0.104126 3.51482e-11 Final line search alpha, max atom move = 1 3.51482e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63823 | 0.63823 | 0.63823 | 0.0 | 85.43 Neigh | 0.016172 | 0.016172 | 0.016172 | 0.0 | 2.16 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 2.93 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.11 Other | | 0.06983 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713107 -379.10372 -379.10372 53.973713 236.08632 41.891045 -116.05623 -379.10372 0 1713200 -379.10381 -379.10381 1.6621676 -26.32714 22.263804 9.049839 -379.10381 0 1713300 -379.10382 -379.10382 1.6607233 0.61385926 2.1509169 2.2173936 -379.10382 0 1713400 -379.10382 -379.10382 0.66370133 1.7026257 -0.21063084 0.49910916 -379.10382 0 1713500 -379.10382 -379.10382 1.4063002 0.63741085 0.78774518 2.7937446 -379.10382 0 1713600 -379.10382 -379.10382 -0.02278419 -0.031251929 -0.011868899 -0.025231743 -379.10382 0 1713700 -379.10382 -379.10382 0.00042799581 0.00033871204 0.00066583674 0.00027943866 -379.10382 0 1713800 -379.10382 -379.10382 -7.9543332e-06 -5.3613385e-05 -4.8165085e-05 7.7915471e-05 -379.10382 0 1713900 -379.10382 -379.10382 4.2284138e-08 4.9213692e-08 4.1114039e-08 3.6524684e-08 -379.10382 0 1714000 -379.10382 -379.10382 -3.511144e-09 -1.2371376e-09 -1.4320821e-09 -7.8642123e-09 -379.10382 0 1714006 -379.10382 -379.10382 -4.2004084e-09 -7.7275244e-09 3.273115e-09 -8.1468159e-09 -379.10382 0 Loop time of 1.07026 on 1 procs for 899 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.103717093 -379.103816743 -379.103816743 Force two-norm initial, final = 0.233741 1.07511e-11 Force max component initial, final = 0.206732 7.13468e-12 Final line search alpha, max atom move = 1 7.13468e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92662 | 0.92662 | 0.92662 | 0.0 | 86.58 Neigh | 0.011043 | 0.011043 | 0.011043 | 0.0 | 1.03 Comm | 0.030377 | 0.030377 | 0.030377 | 0.0 | 2.84 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.10 Other | | 0.1009 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 20 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 : 1714006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714006 -379.13992 -379.13992 106.56795 506.05309 127.83388 -314.18313 -379.13992 0 1714100 -379.14037 -379.14037 -4.5973802 -8.2876029 4.5026663 -10.007204 -379.14037 0 1714200 -379.14039 -379.14039 1.5532138 3.2056303 -1.305906 2.7599171 -379.14039 0 1714300 -379.14039 -379.14039 -2.5231702 1.1523319 -5.0466002 -3.6752423 -379.14039 0 1714400 -379.14039 -379.14039 0.0082454172 -0.021852623 0.029363216 0.017225659 -379.14039 0 1714477 -379.14039 -379.14039 -0.029195655 -0.033520492 -0.034983799 -0.019082674 -379.14039 0 Loop time of 0.602326 on 1 procs for 471 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 = -379.1399168 -379.140390017 -379.140390017 Force two-norm initial, final = 0.534464 4.5872e-05 Force max component initial, final = 0.443133 3.06337e-05 Final line search alpha, max atom move = 1 3.06337e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4802 | 0.4802 | 0.4802 | 0.0 | 79.72 Neigh | 0.049777 | 0.049777 | 0.049777 | 0.0 | 8.26 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.09 Other | | 0.05244 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 86 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 : 1714477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714477 -379.19691 -379.19691 63.214301 548.04825 182.23627 -540.64161 -379.19691 0 1714500 -379.19802 -379.19802 2.8193657 -136.92731 -64.009928 209.39534 -379.19802 0 1714600 -379.19836 -379.19836 8.4021558 17.300241 10.2065 -2.3002741 -379.19836 0 1714700 -379.19837 -379.19837 -0.52419175 2.5232134 -1.4880791 -2.6077096 -379.19837 0 1714800 -379.19837 -379.19837 4.788342 3.973387 4.7871129 5.6045262 -379.19837 0 1714900 -379.19837 -379.19837 -0.36066798 -0.20319629 -0.33327386 -0.5455338 -379.19837 0 1715000 -379.19837 -379.19837 -0.25847745 -0.14617029 -0.3014676 -0.32779446 -379.19837 0 1715077 -379.19837 -379.19837 0.071264159 0.080942919 0.07470532 0.058144239 -379.19837 0 Loop time of 0.772022 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.196907868 -379.198368167 -379.198368167 Force two-norm initial, final = 0.695639 0.000122989 Force max component initial, final = 0.479896 7.08437e-05 Final line search alpha, max atom move = 1 7.08437e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61708 | 0.61708 | 0.61708 | 0.0 | 79.93 Neigh | 0.061314 | 0.061314 | 0.061314 | 0.0 | 7.94 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 3.18 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.06818 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 100 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 : 1715077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715077 -379.2773 -379.2773 -107.89651 279.15746 200.15327 -803.00026 -379.2773 0 1715100 -379.27965 -379.27965 -135.8032 -227.31338 -61.567259 -118.52896 -379.27965 0 1715200 -379.28096 -379.28096 -1.4393946 0.63469421 -13.078429 8.125551 -379.28096 0 1715300 -379.28097 -379.28097 0.99930431 -2.5468865 -1.5029441 7.0477435 -379.28097 0 1715400 -379.28098 -379.28098 -1.4909916 -2.5329388 -2.1824926 0.24245654 -379.28098 0 1715500 -379.28098 -379.28098 -0.344882 -1.1409339 -1.823139 1.9294269 -379.28098 0 1715600 -379.28098 -379.28098 0.51672159 0.16107271 0.53327808 0.85581399 -379.28098 0 1715700 -379.28098 -379.28098 -0.032916186 -0.22417894 0.33260646 -0.20717608 -379.28098 0 1715800 -379.28098 -379.28098 -0.00040197151 -0.0036423213 0.004771318 -0.0023349112 -379.28098 0 1715900 -379.28098 -379.28098 0.00018474023 0.00016678519 0.00014159216 0.00024584334 -379.28098 0 1716000 -379.28098 -379.28098 7.5983413e-09 1.7395416e-08 4.6088542e-09 7.9075411e-10 -379.28098 0 1716100 -379.28098 -379.28098 4.6548835e-09 1.0042265e-08 6.2859847e-09 -2.3635986e-09 -379.28098 0 1716141 -379.28098 -379.28098 1.4561581e-08 1.2255313e-08 1.2855419e-08 1.8574011e-08 -379.28098 0 Loop time of 1.30514 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.277299449 -379.280977035 -379.280977035 Force two-norm initial, final = 0.773574 2.2528e-11 Force max component initial, final = 0.703033 1.62663e-11 Final line search alpha, max atom move = 1 1.62663e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 82.70 Neigh | 0.065466 | 0.065466 | 0.065466 | 0.0 | 5.02 Comm | 0.039954 | 0.039954 | 0.039954 | 0.0 | 3.06 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.09 Other | | 0.1188 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1716141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716141 -379.388 -379.388 -247.95947 53.556188 178.12451 -975.5591 -379.388 0 1716200 -379.39344 -379.39344 -19.905433 -18.165281 -24.432562 -17.118457 -379.39344 0 1716300 -379.39367 -379.39367 -0.58768501 -1.8364567 -3.0476297 3.1210314 -379.39367 0 1716400 -379.39368 -379.39368 4.0230121 0.32614191 10.060539 1.6823557 -379.39368 0 1716500 -379.39368 -379.39368 -0.03362409 0.2865334 -0.23900678 -0.14839889 -379.39368 0 1716600 -379.39368 -379.39368 0.00035586979 -0.00020139531 -0.00031740522 0.0015864099 -379.39368 0 1716700 -379.39368 -379.39368 1.1469074e-06 -5.6063418e-07 2.6103861e-06 1.3909704e-06 -379.39368 0 1716800 -379.39368 -379.39368 8.5068433e-08 1.3516579e-06 7.4784805e-07 -1.8443007e-06 -379.39368 0 1716900 -379.39368 -379.39368 1.2589768e-08 3.0345232e-09 1.4465695e-08 2.0269086e-08 -379.39368 0 1716974 -379.39368 -379.39368 -5.9124415e-09 -3.2605699e-09 -7.9928975e-09 -6.4838571e-09 -379.39368 0 Loop time of 1.00616 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.38799649 -379.393679837 -379.393679837 Force two-norm initial, final = 0.885499 1.16675e-11 Force max component initial, final = 0.853765 6.99033e-12 Final line search alpha, max atom move = 1 6.99033e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83377 | 0.83377 | 0.83377 | 0.0 | 82.87 Neigh | 0.04805 | 0.04805 | 0.04805 | 0.0 | 4.78 Comm | 0.030845 | 0.030845 | 0.030845 | 0.0 | 3.07 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.09 Other | | 0.09237 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716974 -379.52987 -379.52987 -294.29165 33.816702 92.988146 -1009.6798 -379.52987 0 1717000 -379.53535 -379.53535 4.9794666 -245.06248 90.163724 169.83716 -379.53535 0 1717100 -379.53609 -379.53609 21.75662 26.323438 8.1581149 30.788308 -379.53609 0 1717200 -379.5361 -379.5361 -2.3706071 0.42901014 -6.5943234 -0.94650797 -379.5361 0 1717300 -379.5361 -379.5361 -2.4823033 -1.910035 -4.9577503 -0.57912465 -379.5361 0 1717400 -379.5361 -379.5361 -0.049529011 -0.077978229 0.040533439 -0.11114224 -379.5361 0 1717500 -379.5361 -379.5361 0.030731516 0.0072680091 0.035982985 0.048943554 -379.5361 0 1717529 -379.5361 -379.5361 -0.00020197502 -0.00010692213 -0.0017334337 0.0012344307 -379.5361 0 Loop time of 0.699443 on 1 procs for 555 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.529872824 -379.536103659 -379.536103659 Force two-norm initial, final = 0.911432 2.12601e-06 Force max component initial, final = 0.883166 1.51543e-06 Final line search alpha, max atom move = 1 1.51543e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55635 | 0.55635 | 0.55635 | 0.0 | 79.54 Neigh | 0.057718 | 0.057718 | 0.057718 | 0.0 | 8.25 Comm | 0.022383 | 0.022383 | 0.022383 | 0.0 | 3.20 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.06218 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 99 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 : 1717529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717529 -379.69649 -379.69649 -292.57671 122.99851 -28.287993 -972.44064 -379.69649 0 1717600 -379.70245 -379.70245 -22.612566 -28.935498 -31.146627 -7.7555716 -379.70245 0 1717700 -379.70258 -379.70258 1.0351714 -0.7432359 -0.49853952 4.3472897 -379.70258 0 1717800 -379.7026 -379.7026 -0.12766121 0.031476377 -0.77158009 0.35712008 -379.7026 0 1717900 -379.7026 -379.7026 0.31857865 0.26189943 0.19962907 0.49420745 -379.7026 0 1718000 -379.7026 -379.7026 -1.1746689e-05 7.603001e-05 1.53265e-05 -0.00012659658 -379.7026 0 1718100 -379.7026 -379.7026 0.00040146792 0.00050253755 0.00032037604 0.00038149016 -379.7026 0 1718200 -379.7026 -379.7026 3.4826511e-08 -2.6506913e-07 -6.4559475e-08 4.3410814e-07 -379.7026 0 1718272 -379.7026 -379.7026 -4.4672363e-07 -5.7436358e-07 -4.4217065e-07 -3.2363667e-07 -379.7026 0 Loop time of 0.924461 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.696489481 -379.702596716 -379.702596716 Force two-norm initial, final = 0.888829 6.94803e-10 Force max component initial, final = 0.850186 5.01863e-10 Final line search alpha, max atom move = 1 5.01863e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75263 | 0.75263 | 0.75263 | 0.0 | 81.41 Neigh | 0.057695 | 0.057695 | 0.057695 | 0.0 | 6.24 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 3.12 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.10 Other | | 0.08426 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1718272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718272 -379.87825 -379.87825 -237.58728 267.10389 -71.403543 -908.46217 -379.87825 0 1718300 -379.88341 -379.88341 -12.527506 9.9375477 -45.957112 -1.5629538 -379.88341 0 1718400 -379.88376 -379.88376 0.66021355 4.8243344 0.93293237 -3.7766261 -379.88376 0 1718500 -379.88376 -379.88376 4.6494171 4.1496816 5.2277962 4.5707734 -379.88376 0 1718600 -379.88376 -379.88376 -2.1073924 -1.8175325 -2.1655573 -2.3390873 -379.88376 0 1718700 -379.88376 -379.88376 -0.47526642 -0.8967837 -0.97502453 0.44600898 -379.88376 0 1718800 -379.88376 -379.88376 -0.00060369708 0.0074172249 -0.005391013 -0.0038373031 -379.88376 0 1718900 -379.88376 -379.88376 0.00025375989 2.686786e-05 0.00026713156 0.00046728025 -379.88376 0 1719000 -379.88376 -379.88376 -1.2556051e-05 -4.2961937e-05 1.2928942e-05 -7.6351595e-06 -379.88376 0 1719100 -379.88376 -379.88376 -1.3604301e-08 -1.574794e-08 -6.9691416e-09 -1.8095822e-08 -379.88376 0 1719200 -379.88376 -379.88376 7.9930897e-10 4.0069406e-11 -8.1651125e-10 3.1743688e-09 -379.88376 0 1719273 -379.88376 -379.88376 1.730255e-09 1.4175961e-09 2.4854517e-09 1.2877172e-09 -379.88376 0 Loop time of 1.19939 on 1 procs for 1001 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.878245175 -379.883764751 -379.883764751 Force two-norm initial, final = 0.864667 2.98564e-12 Force max component initial, final = 0.793939 2.17186e-12 Final line search alpha, max atom move = 1 2.17186e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 83.90 Neigh | 0.040583 | 0.040583 | 0.040583 | 0.0 | 3.38 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 3.05 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.10 Other | | 0.1145 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1719273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719273 -380.06331 -380.06331 -177.30274 396.13311 -33.118586 -894.92275 -380.06331 0 1719300 -380.06784 -380.06784 89.732872 -19.220243 176.54823 111.87063 -380.06784 0 1719400 -380.06824 -380.06824 0.59235729 9.949099 12.067718 -20.239745 -380.06824 0 1719500 -380.06825 -380.06825 0.16336169 1.8015805 0.42918852 -1.7406839 -380.06825 0 1719600 -380.06825 -380.06825 1.3848889 1.4699285 -0.10504795 2.7897863 -380.06825 0 1719700 -380.06826 -380.06826 1.6200724 2.0699323 1.2729832 1.5173017 -380.06826 0 1719800 -380.06826 -380.06826 0.00034912844 -0.00054852676 -0.00055608657 0.0021519987 -380.06826 0 1719900 -380.06826 -380.06826 8.1916139e-06 -0.00011458718 -4.5697785e-05 0.0001848598 -380.06826 0 1720000 -380.06826 -380.06826 -1.4933807e-05 -1.4039025e-05 -1.5664206e-05 -1.5098189e-05 -380.06826 0 1720100 -380.06826 -380.06826 -1.4065521e-07 -1.4803923e-07 -1.5694701e-07 -1.1697938e-07 -380.06826 0 1720200 -380.06826 -380.06826 7.7058926e-09 6.9960057e-09 8.8699362e-09 7.2517358e-09 -380.06826 0 1720203 -380.06826 -380.06826 2.7177108e-09 5.2750238e-10 -2.8557504e-09 1.048138e-08 -380.06826 0 Loop time of 1.1247 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.063313172 -380.06825514 -380.06825514 Force two-norm initial, final = 0.887424 1.0369e-11 Force max component initial, final = 0.78189 9.15987e-12 Final line search alpha, max atom move = 1 9.15987e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93919 | 0.93919 | 0.93919 | 0.0 | 83.51 Neigh | 0.044052 | 0.044052 | 0.044052 | 0.0 | 3.92 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 3.04 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.10 Other | | 0.1059 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720203 -380.24069 -380.24069 -164.20734 426.39997 48.124729 -967.14671 -380.24069 0 1720300 -380.24517 -380.24517 -8.7679313 -12.694895 -11.275257 -2.3336427 -380.24517 0 1720400 -380.24519 -380.24519 -0.56036948 3.6123489 -4.7955697 -0.49788759 -380.24519 0 1720500 -380.24519 -380.24519 -0.020680056 -0.013572447 -0.026044443 -0.022423278 -380.24519 0 1720600 -380.24519 -380.24519 6.672326e-07 3.5982951e-05 4.6249263e-05 -8.0230516e-05 -380.24519 0 1720700 -380.24519 -380.24519 -1.4361466e-09 2.3506609e-09 6.1505708e-10 -7.2741579e-09 -380.24519 0 1720800 -380.24519 -380.24519 -1.2726851e-08 -1.1726389e-08 -1.0764159e-08 -1.5690004e-08 -380.24519 0 1720807 -380.24519 -380.24519 -5.9961305e-09 -3.9851221e-09 -9.2395088e-09 -4.7637605e-09 -380.24519 0 Loop time of 0.74608 on 1 procs for 604 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 = -380.240690664 -380.245191874 -380.245191874 Force two-norm initial, final = 0.949898 1.00553e-11 Force max component initial, final = 0.844838 8.07041e-12 Final line search alpha, max atom move = 1 8.07041e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59578 | 0.59578 | 0.59578 | 0.0 | 79.86 Neigh | 0.058702 | 0.058702 | 0.058702 | 0.0 | 7.87 Comm | 0.02396 | 0.02396 | 0.02396 | 0.0 | 3.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.06681 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720807 -380.40114 -380.40114 -208.84074 267.31251 104.47076 -998.3055 -380.40114 0 1720900 -380.40475 -380.40475 -3.5253383 -3.2650329 -2.568457 -4.7425251 -380.40475 0 1721000 -380.40475 -380.40475 0.20801401 0.49661161 0.087094142 0.040336288 -380.40475 0 1721100 -380.40475 -380.40475 0.58478825 0.23342745 0.9223354 0.5986019 -380.40475 0 1721200 -380.40475 -380.40475 -0.077123498 -0.067091247 -0.2811206 0.11684135 -380.40475 0 1721300 -380.40475 -380.40475 -0.0075298024 -0.0061234876 -0.011564289 -0.004901631 -380.40475 0 1721400 -380.40475 -380.40475 -9.5288286e-06 -1.6550313e-06 -2.3566817e-06 -2.4574773e-05 -380.40475 0 1721500 -380.40475 -380.40475 -5.8064158e-07 -8.4112958e-07 -6.4415003e-07 -2.5664512e-07 -380.40475 0 1721600 -380.40475 -380.40475 5.8351352e-09 -8.4788087e-09 3.2872511e-09 2.2696963e-08 -380.40475 0 1721610 -380.40475 -380.40475 5.7702385e-09 6.1539406e-09 5.0341303e-09 6.1226446e-09 -380.40475 0 Loop time of 0.983196 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.401143113 -380.404752024 -380.404752024 Force two-norm initial, final = 0.927328 1.03961e-11 Force max component initial, final = 0.871938 5.37255e-12 Final line search alpha, max atom move = 1 5.37255e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81734 | 0.81734 | 0.81734 | 0.0 | 83.13 Neigh | 0.042272 | 0.042272 | 0.042272 | 0.0 | 4.30 Comm | 0.030065 | 0.030065 | 0.030065 | 0.0 | 3.06 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.09241 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721610 -380.53728 -380.53728 -311.91177 -120.26367 84.312213 -899.78386 -380.53728 0 1721700 -380.5396 -380.5396 -26.071215 -20.166605 -7.651086 -50.395954 -380.5396 0 1721800 -380.53961 -380.53961 -3.2161874 -1.3427283 -5.5024448 -2.8033892 -380.53961 0 1721900 -380.53961 -380.53961 -2.01651 -1.3995751 -2.7928756 -1.8570792 -380.53961 0 1722000 -380.53961 -380.53961 0.012515916 -0.060669747 -0.11462253 0.21284003 -380.53961 0 1722100 -380.53961 -380.53961 0.00021646466 0.0062889637 -0.0073357104 0.0016961407 -380.53961 0 1722200 -380.53961 -380.53961 -0.0001460902 -0.00022696585 -0.00010751899 -0.00010378574 -380.53961 0 1722300 -380.53961 -380.53961 5.7252817e-09 1.2963579e-08 -2.8000592e-07 2.8421819e-07 -380.53961 0 1722400 -380.53961 -380.53961 1.6578338e-09 6.8968259e-09 3.0227058e-09 -4.9460304e-09 -380.53961 0 1722424 -380.53961 -380.53961 6.8241794e-08 9.5006534e-08 -4.0538268e-09 1.1377267e-07 -380.53961 0 Loop time of 0.984919 on 1 procs for 814 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 = -380.537283753 -380.539610183 -380.539610183 Force two-norm initial, final = 0.810779 1.29885e-10 Force max component initial, final = 0.78578 9.93771e-11 Final line search alpha, max atom move = 1 9.93771e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8236 | 0.8236 | 0.8236 | 0.0 | 83.62 Neigh | 0.034712 | 0.034712 | 0.034712 | 0.0 | 3.52 Comm | 0.030368 | 0.030368 | 0.030368 | 0.0 | 3.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.10 Other | | 0.09513 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722424 -380.64423 -380.64423 -358.29494 -456.79326 93.789549 -711.88111 -380.64423 0 1722500 -380.64548 -380.64548 3.1447986 5.4542406 3.7720513 0.20810399 -380.64548 0 1722600 -380.64551 -380.64551 3.4167257 2.9458816 0.15369775 7.1505979 -380.64551 0 1722700 -380.64551 -380.64551 0.041853219 0.026348376 -0.025336358 0.12454764 -380.64551 0 1722800 -380.64551 -380.64551 0.022094044 0.059495023 -0.080635557 0.087422666 -380.64551 0 1722900 -380.64551 -380.64551 1.3444853e-05 5.4883138e-06 -6.8045411e-05 0.00010289166 -380.64551 0 1723000 -380.64551 -380.64551 8.1010178e-06 1.0983302e-05 -2.6327757e-06 1.5952527e-05 -380.64551 0 1723100 -380.64551 -380.64551 -6.828507e-08 -2.1992913e-07 -5.9795736e-09 2.1053496e-08 -380.64551 0 1723182 -380.64551 -380.64551 -5.9505618e-09 -3.1791026e-09 -7.1658065e-09 -7.5067762e-09 -380.64551 0 Loop time of 0.857346 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.644234848 -380.645514918 -380.645514918 Force two-norm initial, final = 0.750674 1.13e-11 Force max component initial, final = 0.621564 6.55463e-12 Final line search alpha, max atom move = 1 6.55463e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71307 | 0.71307 | 0.71307 | 0.0 | 83.17 Neigh | 0.033952 | 0.033952 | 0.033952 | 0.0 | 3.96 Comm | 0.027437 | 0.027437 | 0.027437 | 0.0 | 3.20 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.08193 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1723182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723182 -380.72002 -380.72002 -336.20629 -640.29501 153.25814 -521.582 -380.72002 0 1723200 -380.72058 -380.72058 -32.623369 -19.923695 -38.397133 -39.54928 -380.72058 0 1723300 -380.72073 -380.72073 -1.0297744 -2.2848862 -0.32425817 -0.4801788 -380.72073 0 1723400 -380.72073 -380.72073 -0.74454868 -1.2694804 -0.39127226 -0.57289336 -380.72073 0 1723500 -380.72073 -380.72073 -0.31505772 -0.40411538 -0.28092311 -0.26013466 -380.72073 0 1723600 -380.72073 -380.72073 -1.2031795 -2.3806315 -1.0175716 -0.21133546 -380.72073 0 1723700 -380.72073 -380.72073 -0.0046105628 -0.0058323059 0.0076814848 -0.015680867 -380.72073 0 1723800 -380.72073 -380.72073 0.0015461873 0.0011531873 0.0016239128 0.0018614619 -380.72073 0 1723900 -380.72073 -380.72073 -1.5796945e-07 1.2756533e-05 1.4048135e-05 -2.7278577e-05 -380.72073 0 1723916 -380.72073 -380.72073 5.4121909e-05 9.4086304e-05 1.4157698e-05 5.4121724e-05 -380.72073 0 Loop time of 0.885895 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.72001664 -380.720732691 -380.720732691 Force two-norm initial, final = 0.736464 9.65081e-08 Force max component initial, final = 0.558931 8.21388e-08 Final line search alpha, max atom move = 1 8.21388e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74333 | 0.74333 | 0.74333 | 0.0 | 83.91 Neigh | 0.028803 | 0.028803 | 0.028803 | 0.0 | 3.25 Comm | 0.027025 | 0.027025 | 0.027025 | 0.0 | 3.05 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.10 Other | | 0.08568 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723916 -380.76602 -380.76602 -268.55627 -704.46203 240.04828 -341.25507 -380.76602 0 1724000 -380.76643 -380.76643 -20.817573 -28.273464 -13.132023 -21.047233 -380.76643 0 1724100 -380.76644 -380.76644 -0.47574318 1.835555 -0.11399785 -3.1487867 -380.76644 0 1724200 -380.76644 -380.76644 0.40138489 0.30337908 0.50668152 0.39409407 -380.76644 0 1724300 -380.76644 -380.76644 0.1105125 0.1020683 0.11922338 0.11024582 -380.76644 0 1724400 -380.76644 -380.76644 2.0806704e-07 -1.3548271e-07 3.8684672e-07 3.7283712e-07 -380.76644 0 1724500 -380.76644 -380.76644 -9.7348001e-09 -1.1459505e-08 -1.331314e-08 -4.4317548e-09 -380.76644 0 1724510 -380.76644 -380.76644 -7.3095074e-09 2.278488e-09 -4.4146458e-09 -1.9792364e-08 -380.76644 0 Loop time of 0.71026 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.766015956 -380.766436782 -380.766436782 Force two-norm initial, final = 0.715802 1.8982e-11 Force max component initial, final = 0.614803 1.72719e-11 Final line search alpha, max atom move = 1 1.72719e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58781 | 0.58781 | 0.58781 | 0.0 | 82.76 Neigh | 0.031401 | 0.031401 | 0.031401 | 0.0 | 4.42 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 3.15 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06786 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1724510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724510 -380.78471 -380.78471 -132.24391 -597.34978 347.59545 -146.9774 -380.78471 0 1724600 -380.78493 -380.78493 0.33459124 1.1019295 -0.205305 0.10714919 -380.78493 0 1724700 -380.78493 -380.78493 0.019573507 0.82551125 -0.35891151 -0.40787922 -380.78493 0 1724800 -380.78493 -380.78493 0.0046588599 0.013386874 0.0071130034 -0.0065232977 -380.78493 0 1724900 -380.78493 -380.78493 -5.4041379e-06 -0.0001586202 0.00015829909 -1.5891312e-05 -380.78493 0 1725000 -380.78493 -380.78493 -2.2120988e-09 1.0632392e-08 -1.4333833e-08 -2.9348556e-09 -380.78493 0 1725050 -380.78493 -380.78493 1.9358706e-10 2.4716786e-08 -1.1309936e-08 -1.2826089e-08 -380.78493 0 Loop time of 0.622854 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.78470688 -380.784930057 -380.784930057 Force two-norm initial, final = 0.616883 3.06796e-11 Force max component initial, final = 0.521226 2.15735e-11 Final line search alpha, max atom move = 1 2.15735e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52593 | 0.52593 | 0.52593 | 0.0 | 84.44 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.42 Comm | 0.01933 | 0.01933 | 0.01933 | 0.0 | 3.10 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.06179 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725050 -380.77784 -380.77784 52.483028 -350.83017 459.5742 48.70506 -380.77784 0 1725100 -380.77798 -380.77798 0.83583485 1.440224 1.8264331 -0.75915254 -380.77798 0 1725200 -380.77798 -380.77798 -0.087332315 1.7642216 0.15664831 -2.1828669 -380.77798 0 1725300 -380.77798 -380.77798 -0.65581223 -1.70761 -0.98236751 0.72254087 -380.77798 0 1725400 -380.77798 -380.77798 -0.38072617 -0.68210172 -0.74539225 0.28531546 -380.77798 0 1725500 -380.77798 -380.77798 0.037523458 0.03860008 0.045348988 0.028621307 -380.77798 0 1725600 -380.77798 -380.77798 -0.00043203308 -0.0080226772 0.0022544444 0.0044721336 -380.77798 0 1725700 -380.77798 -380.77798 5.6899327e-06 7.107789e-05 -0.00012926957 7.5261479e-05 -380.77798 0 1725800 -380.77798 -380.77798 -2.7462468e-06 -1.8176111e-06 -3.9663715e-06 -2.4547579e-06 -380.77798 0 1725808 -380.77798 -380.77798 1.325469e-07 1.4875877e-07 8.9473906e-08 1.5940802e-07 -380.77798 0 Loop time of 0.871184 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.777841884 -380.777980363 -380.777980363 Force two-norm initial, final = 0.506397 2.63759e-10 Force max component initial, final = 0.40097 1.39084e-10 Final line search alpha, max atom move = 1 1.39084e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75246 | 0.75246 | 0.75246 | 0.0 | 86.37 Neigh | 0.0046685 | 0.0046685 | 0.0046685 | 0.0 | 0.54 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 2.98 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.11 Other | | 0.08702 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 4 All done Total wall time: 0:34:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14645 6.30308 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.55219 -1671.0137 -1671.0137 2512.3709 -379.83007 0 100 -379.97223 -379.97223 -455.2436 -441.20327 -440.38732 -484.14022 -379.97223 0 200 -379.98856 -379.98856 34.384837 -3.5296055 82.276678 24.407438 -379.98856 0 300 -379.99081 -379.99081 -2.6955746 32.053576 -3.2449247 -36.895376 -379.99081 0 400 -380.39153 -380.39153 -230.69075 -1159.8051 1047.4425 -579.70971 -380.39153 0 500 -380.7383 -380.7383 -150.59235 -120.41296 -377.83514 46.471049 -380.7383 0 600 -380.78056 -380.78056 -207.53792 160.62496 -232.28062 -550.9581 -380.78056 0 700 -380.80831 -380.80831 88.744065 146.96678 151.56519 -32.299781 -380.80831 0 800 -380.8135 -380.8135 179.22326 80.247823 192.60764 264.81432 -380.8135 0 900 -380.81661 -380.81661 190.96455 335.25036 326.44012 -88.79684 -380.81661 0 1000 -380.81761 -380.81761 74.465845 61.46973 71.273484 90.654321 -380.81761 0 1100 -380.81882 -380.81882 -15.209592 -82.680012 46.978672 -9.9274346 -380.81882 0 1200 -380.82018 -380.82018 13.610168 11.910944 14.07498 14.844579 -380.82018 0 1300 -380.8213 -380.8213 -84.811297 -50.512091 -54.546958 -149.37484 -380.8213 0 1400 -380.82171 -380.82171 -8.634362 -15.937668 -18.025612 8.060194 -380.82171 0 1500 -380.82217 -380.82217 151.89098 117.31017 120.61771 217.74507 -380.82217 0 1600 -380.82236 -380.82236 -7.4802113 -2.3731415 -3.2879426 -16.77955 -380.82236 0 1700 -380.82238 -380.82238 6.9565348 7.8547867 -8.2180974 21.232915 -380.82238 0 1800 -380.8224 -380.8224 -4.4142154 -4.7417427 -3.1356013 -5.3653021 -380.8224 0 1900 -380.82241 -380.82241 -3.1149015 -3.8394564 4.1225896 -9.6278377 -380.82241 0 2000 -380.82241 -380.82241 -0.09739999 -0.38727182 -1.2555139 1.3505858 -380.82241 0 2100 -380.82241 -380.82241 1.1229729 1.1647032 -0.83659982 3.0408154 -380.82241 0 2200 -380.82242 -380.82242 -0.11781532 -0.96035281 1.3696579 -0.76275102 -380.82242 0 2300 -380.82242 -380.82242 0.51551068 -0.0027406681 0.30071221 1.2485605 -380.82242 0 2400 -380.82242 -380.82242 0.37697619 0.61713695 0.22696967 0.28682196 -380.82242 0 2500 -380.82242 -380.82242 0.53130072 0.21398244 0.6542637 0.72565601 -380.82242 0 2600 -380.82242 -380.82242 0.19688873 0.66376017 -0.033933006 -0.039160974 -380.82242 0 2700 -380.82242 -380.82242 -0.5249643 0.0020853781 -0.22896814 -1.3480101 -380.82242 0 2800 -380.82242 -380.82242 -0.05637328 -0.21339434 0.34710277 -0.30282826 -380.82242 0 2900 -380.82242 -380.82242 -0.1508946 -0.41976249 -0.21889289 0.18597158 -380.82242 0 3000 -380.82242 -380.82242 -0.0013348894 -0.023782093 -0.079196137 0.098973562 -380.82242 0 3100 -380.82242 -380.82242 0.10921259 0.21594651 -0.070848753 0.18254003 -380.82242 0 3200 -380.82242 -380.82242 0.053270517 0.046436628 0.05443129 0.058943633 -380.82242 0 3300 -380.82242 -380.82242 -0.018584089 -0.01612773 -0.015208146 -0.02441639 -380.82242 0 3400 -380.82242 -380.82242 -1.3084872e-05 -0.00023600953 0.0001400294 5.6725513e-05 -380.82242 0 3500 -380.82242 -380.82242 4.1646481e-06 1.0181135e-05 1.4769933e-05 -1.2457124e-05 -380.82242 0 3600 -380.82242 -380.82242 -1.5946182e-06 2.7295098e-06 -4.2815236e-06 -3.2318409e-06 -380.82242 0 3700 -380.82242 -380.82242 2.5435265e-09 -1.6729659e-06 1.3425856e-06 3.3801094e-07 -380.82242 0 3800 -380.82242 -380.82242 1.8306838e-08 -4.2066269e-09 3.8476813e-08 2.0650329e-08 -380.82242 0 3900 -380.82242 -380.82242 1.4270513e-08 4.9192097e-08 7.3045755e-09 -1.3685134e-08 -380.82242 0 4000 -380.82242 -380.82242 -4.4205657e-09 -6.3941042e-09 -5.8214903e-09 -1.0461024e-09 -380.82242 0 4066 -380.82242 -380.82242 -2.8881128e-09 1.6936545e-09 -1.1277586e-09 -9.2302342e-09 -380.82242 0 Loop time of 5.13091 on 1 procs for 4066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.830070548 -380.822418779 -380.822418779 Force two-norm initial, final = 3.17832 9.42782e-12 Force max component initial, final = 2.19154 8.05312e-12 Final line search alpha, max atom move = 1 8.05312e-12 Iterations, force evaluations = 4066 8131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8391 | 3.8391 | 3.8391 | 0.0 | 74.82 Neigh | 0.69358 | 0.69358 | 0.69358 | 0.0 | 13.52 Comm | 0.17641 | 0.17641 | 0.17641 | 0.0 | 3.44 Output | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4209 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1349 Dangerous builds = 858 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4066 -380.76281 -380.76281 8.4827351 -3712.5237 3522.1042 215.86765 -380.76281 0 4100 -380.78375 -380.78375 -37.04926 -38.247296 -41.747441 -31.153043 -380.78375 0 4200 -380.78491 -380.78491 -92.022911 -86.156639 -83.452656 -106.45944 -380.78491 0 4300 -380.78516 -380.78516 75.883848 144.60235 65.990978 17.058217 -380.78516 0 4400 -380.78527 -380.78527 -22.667167 7.7503185 -11.799922 -63.951898 -380.78527 0 4500 -380.78533 -380.78533 -1.7368144 -2.5489564 -2.3789503 -0.28253658 -380.78533 0 4600 -380.78548 -380.78548 -15.230288 -13.333807 -21.35758 -10.999477 -380.78548 0 4700 -380.78551 -380.78551 4.375449 -2.7304371 9.3626715 6.4941126 -380.78551 0 4800 -380.78553 -380.78553 0.12317115 0.81030921 0.14715875 -0.58795451 -380.78553 0 4900 -380.78553 -380.78553 0.13728845 1.6473736 -0.76196497 -0.47354326 -380.78553 0 5000 -380.78553 -380.78553 -2.3737158 -0.75794115 -7.9653054 1.6020991 -380.78553 0 5100 -380.78553 -380.78553 1.4689744 1.7866387 1.4875299 1.1327546 -380.78553 0 5200 -380.78553 -380.78553 0.22053281 0.093343425 0.55516948 0.01308554 -380.78553 0 5300 -380.78553 -380.78553 0.41562509 0.51441029 0.10959346 0.62287153 -380.78553 0 5400 -380.78553 -380.78553 0.1107416 0.075445642 0.24164515 0.015133995 -380.78553 0 5500 -380.78553 -380.78553 0.19247472 0.08156763 0.50662691 -0.010770392 -380.78553 0 5600 -380.78553 -380.78553 -0.46230063 -0.047116531 -0.70421677 -0.63556858 -380.78553 0 5700 -380.78553 -380.78553 0.018363535 -0.0497294 0.015809106 0.089010898 -380.78553 0 5800 -380.78553 -380.78553 -0.042038232 -0.16003251 -0.041166259 0.075084069 -380.78553 0 5900 -380.78553 -380.78553 -0.0024713618 -0.0024533347 -0.00244729 -0.0025134608 -380.78553 0 6000 -380.78553 -380.78553 1.8847298e-06 0.0013506307 -0.0014509705 0.00010599396 -380.78553 0 6100 -380.78553 -380.78553 -1.1102008e-06 -6.4345492e-06 4.5983712e-06 -1.4944245e-06 -380.78553 0 6200 -380.78553 -380.78553 3.3885938e-07 -2.2329413e-07 -1.6883433e-07 1.4087066e-06 -380.78553 0 6300 -380.78553 -380.78553 8.2057433e-07 2.680545e-06 1.8196542e-06 -2.0384762e-06 -380.78553 0 6400 -380.78553 -380.78553 5.7187928e-09 5.4903616e-09 -2.8992574e-09 1.4565274e-08 -380.78553 0 6500 -380.78553 -380.78553 -2.4364818e-09 9.7220605e-09 1.3309442e-08 -3.0340948e-08 -380.78553 0 6600 -380.78553 -380.78553 1.0872834e-08 7.8116335e-09 -4.1396913e-08 6.620378e-08 -380.78553 0 6650 -380.78553 -380.78553 3.7279023e-10 -2.099086e-10 -6.8583137e-10 2.0141107e-09 -380.78553 0 Loop time of 2.96312 on 1 procs for 2584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762806507 -380.785534446 -380.785534446 Force two-norm initial, final = 4.47403 2.56004e-12 Force max component initial, final = 3.23948 1.7571e-12 Final line search alpha, max atom move = 1 1.7571e-12 Iterations, force evaluations = 2584 5168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4079 | 2.4079 | 2.4079 | 0.0 | 81.26 Neigh | 0.19671 | 0.19671 | 0.19671 | 0.0 | 6.64 Comm | 0.094017 | 0.094017 | 0.094017 | 0.0 | 3.17 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2639 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 398 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -380.7852 -380.7852 2.303696 -66.617998 71.674071 1.8550146 -380.7852 0 6700 -380.7852 -380.7852 0.085060715 1.0227276 -1.692587 0.92504161 -380.7852 0 6800 -380.7852 -380.7852 0.014244352 0.055775787 0.078857331 -0.091900061 -380.7852 0 6900 -380.7852 -380.7852 -7.1607668e-05 0.00012852742 -0.0017536484 0.001410298 -380.7852 0 7000 -380.7852 -380.7852 -8.5067408e-06 -1.7193003e-05 8.8163043e-06 -1.7143524e-05 -380.7852 0 7018 -380.7852 -380.7852 1.0752705e-10 -1.3581978e-05 1.2167724e-05 1.4145765e-06 -380.7852 0 Loop time of 0.381609 on 1 procs for 368 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 = -380.785196343 -380.785200217 -380.785200217 Force two-norm initial, final = 0.0854111 1.60314e-08 Force max component initial, final = 0.0625342 1.18506e-08 Final line search alpha, max atom move = 1 1.18506e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33087 | 0.33087 | 0.33087 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.05 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.10 Other | | 0.0386 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 7018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7018 -380.7842 -380.7842 7.4684895 -59.118826 74.581018 6.9432768 -380.7842 0 7100 -380.7842 -380.7842 0.73160771 0.29248713 1.1417276 0.76060834 -380.7842 0 7200 -380.7842 -380.7842 0.0065431477 0.027503845 0.017264423 -0.025138825 -380.7842 0 7300 -380.7842 -380.7842 0.00048987299 0.00024802396 -0.00056813123 0.0017897262 -380.7842 0 7400 -380.7842 -380.7842 7.1455396e-07 -8.5201033e-07 4.1692144e-07 2.5787508e-06 -380.7842 0 7469 -380.7842 -380.7842 1.260643e-10 1.5841848e-09 -1.4017831e-08 1.2811839e-08 -380.7842 0 Loop time of 0.439989 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784198156 -380.784201888 -380.784201888 Force two-norm initial, final = 0.0832794 2.50703e-11 Force max component initial, final = 0.0650705 1.22297e-11 Final line search alpha, max atom move = 1 1.22297e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38106 | 0.38106 | 0.38106 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 3.14 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.11 Other | | 0.04456 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 7469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7469 -380.78254 -380.78254 12.60975 -51.485833 77.390518 11.924564 -380.78254 0 7500 -380.78255 -380.78255 0.8357591 1.0752815 1.5690545 -0.13705874 -380.78255 0 7600 -380.78255 -380.78255 0.0070749928 0.018058513 0.0031505875 1.5877659e-05 -380.78255 0 7700 -380.78255 -380.78255 0.00081041859 0.0029950218 0.0013709817 -0.0019347477 -380.78255 0 7800 -380.78255 -380.78255 4.1890394e-08 2.5809173e-06 6.7636731e-07 -3.1316134e-06 -380.78255 0 7900 -380.78255 -380.78255 -1.5010788e-07 -1.6114463e-07 -2.0280487e-08 -2.6889851e-07 -380.78255 0 8000 -380.78255 -380.78255 2.8706441e-09 4.4088365e-10 1.1435197e-08 -3.2641487e-09 -380.78255 0 8069 -380.78255 -380.78255 -5.2197109e-09 2.1576499e-09 -2.3829003e-09 -1.5433882e-08 -380.78255 0 Loop time of 0.620256 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.782542701 -380.782546396 -380.782546396 Force two-norm initial, final = 0.0817956 1.44027e-11 Force max component initial, final = 0.0675221 1.34659e-11 Final line search alpha, max atom move = 1 1.34659e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54081 | 0.54081 | 0.54081 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.96 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.06028 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 8069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8069 -380.78024 -380.78024 17.691458 -43.802308 80.079625 16.797058 -380.78024 0 8100 -380.78024 -380.78024 0.97061405 3.2522082 -0.89614203 0.55577603 -380.78024 0 8200 -380.78024 -380.78024 0.0081716082 0.059439509 -0.02768448 -0.0072402045 -380.78024 0 8300 -380.78024 -380.78024 0.00013312281 -4.9591397e-05 0.00025761821 0.0001913416 -380.78024 0 8400 -380.78024 -380.78024 1.0416037e-05 -2.0488715e-05 3.7161519e-05 1.4575307e-05 -380.78024 0 8500 -380.78024 -380.78024 6.5088104e-09 2.530521e-07 -9.2343304e-08 -1.4118237e-07 -380.78024 0 8600 -380.78024 -380.78024 -2.5590566e-09 -1.3172738e-08 -2.1007731e-09 7.5963416e-09 -380.78024 0 8636 -380.78024 -380.78024 -1.0376614e-09 -1.7834326e-09 7.8594238e-10 -2.1154939e-09 -380.78024 0 Loop time of 0.553587 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.780237648 -380.780241413 -380.780241413 Force two-norm initial, final = 0.0810181 2.8545e-12 Force max component initial, final = 0.0698689 1.84577e-12 Final line search alpha, max atom move = 1 1.84577e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48093 | 0.48093 | 0.48093 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016645 | 0.016645 | 0.016645 | 0.0 | 3.01 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.11 Other | | 0.05526 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 8636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8636 -380.77729 -380.77729 22.68188 -36.146051 82.625962 21.565728 -380.77729 0 8700 -380.7773 -380.7773 -0.17441737 0.64405319 -1.5702718 0.4029665 -380.7773 0 8800 -380.7773 -380.7773 -0.0459009 -0.04717321 -0.049616031 -0.040913459 -380.7773 0 8900 -380.7773 -380.7773 -0.0035665658 0.0019185685 0.0051478742 -0.01776614 -380.7773 0 9000 -380.7773 -380.7773 0.0042209754 0.0035182346 0.0021939498 0.0069507419 -380.7773 0 9100 -380.7773 -380.7773 -6.8283606e-07 -1.0125616e-06 -3.0159675e-07 -7.343498e-07 -380.7773 0 9148 -380.7773 -380.7773 1.5036022e-09 1.2694574e-09 2.5188024e-09 7.2254667e-10 -380.7773 0 Loop time of 0.545499 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.777291693 -380.777295632 -380.777295632 Force two-norm initial, final = 0.0809643 3.92421e-12 Force max component initial, final = 0.0720915 2.19759e-12 Final line search alpha, max atom move = 1 2.19759e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47497 | 0.47497 | 0.47497 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 2.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.10 Other | | 0.05391 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 9148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9148 -380.77371 -380.77371 27.552164 -28.59021 85.006892 26.239809 -380.77371 0 9200 -380.77372 -380.77372 -0.12777069 0.10388909 -0.11071319 -0.37648797 -380.77372 0 9300 -380.77372 -380.77372 -0.57889885 -0.90377548 -0.032614903 -0.80030616 -380.77372 0 9400 -380.77372 -380.77372 -0.0075502959 0.0092764857 -0.01183522 -0.020092153 -380.77372 0 9500 -380.77372 -380.77372 -4.5011643e-05 1.1098917e-05 -3.9096224e-05 -0.00010703762 -380.77372 0 9600 -380.77372 -380.77372 -4.8905051e-08 -3.5295756e-07 -5.9086414e-08 2.6532882e-07 -380.77372 0 9700 -380.77372 -380.77372 -1.0883529e-08 -1.9140153e-08 -7.2193209e-09 -6.2911138e-09 -380.77372 0 9766 -380.77372 -380.77372 -2.0154843e-09 -1.9072071e-09 -2.6837915e-09 -1.4554544e-09 -380.77372 0 Loop time of 0.612114 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.773714842 -380.773719064 -380.773719064 Force two-norm initial, final = 0.0816099 3.53842e-12 Force max component initial, final = 0.07417 2.34158e-12 Final line search alpha, max atom move = 1 2.34158e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53141 | 0.53141 | 0.53141 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 3.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.06147 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 9766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9766 -380.76952 -380.76952 32.27638 -21.204471 87.200217 30.833395 -380.76952 0 9800 -380.76952 -380.76952 1.4891985 2.1745002 0.89194975 1.4011456 -380.76952 0 9900 -380.76952 -380.76952 0.2604744 0.36199131 0.17009274 0.24933916 -380.76952 0 10000 -380.76952 -380.76952 0.38396703 0.14964491 0.73690353 0.26535266 -380.76952 0 10100 -380.76952 -380.76952 0.089753359 0.046845533 0.10892733 0.11348721 -380.76952 0 10200 -380.76952 -380.76952 -0.0032084411 -0.019365208 0.063925945 -0.054186061 -380.76952 0 10300 -380.76952 -380.76952 8.8852352e-05 7.9833284e-05 2.9662643e-05 0.00015706113 -380.76952 0 10400 -380.76952 -380.76952 7.5612404e-08 8.3728471e-08 6.3564094e-08 7.9544648e-08 -380.76952 0 10500 -380.76952 -380.76952 -1.0444836e-09 5.7203772e-09 8.8779088e-10 -9.7416189e-09 -380.76952 0 10558 -380.76952 -380.76952 6.1646706e-09 1.5391319e-09 -1.1857808e-09 1.8140661e-08 -380.76952 0 Loop time of 0.789149 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.76951873 -380.769523347 -380.769523347 Force two-norm initial, final = 0.082895 1.6188e-11 Force max component initial, final = 0.0760852 1.58286e-11 Final line search alpha, max atom move = 1 1.58286e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68418 | 0.68418 | 0.68418 | 0.0 | 86.70 Neigh | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.14 Comm | 0.024073 | 0.024073 | 0.024073 | 0.0 | 3.05 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.07879 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 10558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10558 -380.76472 -380.76472 36.831835 -14.053095 89.184277 35.364323 -380.76472 0 10600 -380.76472 -380.76472 0.069774221 -0.20542642 -0.12018419 0.53493327 -380.76472 0 10700 -380.76472 -380.76472 -0.018106814 -0.019133695 -0.021913504 -0.013273244 -380.76472 0 10800 -380.76472 -380.76472 -0.00053713482 -0.00026773825 0.00011608435 -0.0014597506 -380.76472 0 10900 -380.76472 -380.76472 1.9188049e-06 -1.4956229e-06 1.6646257e-07 7.085575e-06 -380.76472 0 11000 -380.76472 -380.76472 1.8681514e-09 5.6917544e-09 4.9428991e-10 -5.8158999e-10 -380.76472 0 11032 -380.76472 -380.76472 -3.9690214e-09 -6.1177047e-09 -2.8972155e-09 -2.892144e-09 -380.76472 0 Loop time of 0.505918 on 1 procs for 474 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 = -380.764716923 -380.764722054 -380.764722054 Force two-norm initial, final = 0.084733 9.47941e-12 Force max component initial, final = 0.0778181 5.33833e-12 Final line search alpha, max atom move = 1 5.33833e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43632 | 0.43632 | 0.43632 | 0.0 | 86.24 Neigh | 0.0025029 | 0.0025029 | 0.0025029 | 0.0 | 0.49 Comm | 0.015202 | 0.015202 | 0.015202 | 0.0 | 3.00 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.10 Other | | 0.05123 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 11032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11032 -380.75933 -380.75933 41.199159 -7.1948184 90.938278 39.854017 -380.75933 0 11100 -380.75933 -380.75933 -0.28160761 1.3705872 -0.77078191 -1.4446281 -380.75933 0 11200 -380.75933 -380.75933 -0.0087011338 -0.01954313 0.01829911 -0.024859382 -380.75933 0 11300 -380.75933 -380.75933 -0.026203622 -0.043889494 -0.018620168 -0.016101204 -380.75933 0 11400 -380.75933 -380.75933 -0.00056145297 -0.00055722654 -0.00055805092 -0.00056908145 -380.75933 0 11500 -380.75933 -380.75933 -2.0060448e-08 5.6382596e-10 -4.6464977e-08 -1.4280195e-08 -380.75933 0 11600 -380.75933 -380.75933 -4.8598609e-10 1.9845735e-09 -5.2663556e-09 1.8238238e-09 -380.75933 0 11622 -380.75933 -380.75933 7.4189477e-10 6.8814997e-09 -1.665231e-09 -2.9905844e-09 -380.75933 0 Loop time of 0.61024 on 1 procs for 590 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 = -380.759325241 -380.759331016 -380.759331016 Force two-norm initial, final = 0.0870223 8.19463e-12 Force max component initial, final = 0.0793507 6.00498e-12 Final line search alpha, max atom move = 1 6.00498e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52988 | 0.52988 | 0.52988 | 0.0 | 86.83 Neigh | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.41 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 2.93 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.05931 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 11622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11622 -380.75336 -380.75336 45.360547 -0.6848674 92.442036 44.324472 -380.75336 0 11700 -380.75337 -380.75337 -0.48830987 -0.16222166 -0.62907979 -0.67362817 -380.75337 0 11800 -380.75337 -380.75337 0.37248758 0.30707671 0.43926599 0.37112005 -380.75337 0 11843 -380.75337 -380.75337 -0.13365572 -0.22825714 -0.089650791 -0.083059241 -380.75337 0 Loop time of 0.22186 on 1 procs for 221 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.753362063 -380.753368627 -380.753368627 Force two-norm initial, final = 0.0896564 0.000235714 Force max component initial, final = 0.0806651 0.000199189 Final line search alpha, max atom move = 1 0.000199189 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1915 | 0.1915 | 0.1915 | 0.0 | 86.32 Neigh | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.51 Comm | 0.0067594 | 0.0067594 | 0.0067594 | 0.0 | 3.05 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.11 Other | | 0.02218 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 11843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11843 -380.74685 -380.74685 49.166331 5.1960518 93.587218 48.715723 -380.74685 0 11900 -380.74686 -380.74686 -0.51292074 -0.1957531 -0.44490258 -0.89810653 -380.74686 0 12000 -380.74686 -380.74686 -0.30634166 -0.083606808 -0.41528092 -0.42013726 -380.74686 0 12100 -380.74686 -380.74686 -0.12293525 -0.081642835 -0.13453403 -0.15262889 -380.74686 0 12200 -380.74686 -380.74686 -0.031959653 -0.022350847 -0.041736283 -0.03179183 -380.74686 0 12300 -380.74686 -380.74686 0.00026954732 0.00037262226 0.00015183514 0.00028418455 -380.74686 0 12400 -380.74686 -380.74686 2.2799307e-07 4.6915605e-07 5.4338876e-07 -3.2856559e-07 -380.74686 0 12500 -380.74686 -380.74686 -2.2167197e-08 8.3099035e-08 -1.0719802e-07 -4.2402607e-08 -380.74686 0 12586 -380.74686 -380.74686 -5.5335664e-09 -4.7780507e-09 3.3186543e-09 -1.5141303e-08 -380.74686 0 Loop time of 0.751511 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.746848607 -380.746856153 -380.746856153 Force two-norm initial, final = 0.0924206 1.50276e-11 Force max component initial, final = 0.081667 1.32131e-11 Final line search alpha, max atom move = 1 1.32131e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65348 | 0.65348 | 0.65348 | 0.0 | 86.96 Neigh | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.17 Comm | 0.022232 | 0.022232 | 0.022232 | 0.0 | 2.96 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.10 Other | | 0.07363 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 12586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12586 -380.73981 -380.73981 53.000908 11.081165 94.62499 53.296568 -380.73981 0 12600 -380.73982 -380.73982 2.6709327 17.694414 -1.5603737 -8.1212423 -380.73982 0 12700 -380.73982 -380.73982 0.26991627 0.7863176 -0.90038378 0.92381501 -380.73982 0 12800 -380.73982 -380.73982 0.12137457 0.36716158 0.47510293 -0.47814079 -380.73982 0 12900 -380.73982 -380.73982 0.11623762 -0.094955101 0.1662135 0.27745446 -380.73982 0 13000 -380.73982 -380.73982 0.0051589854 0.0054597609 0.0058496466 0.0041675486 -380.73982 0 13100 -380.73982 -380.73982 4.6955887e-07 4.326286e-07 4.3645332e-07 5.3959467e-07 -380.73982 0 13200 -380.73982 -380.73982 -3.13919e-09 -2.125174e-08 3.2259338e-08 -2.0425168e-08 -380.73982 0 13300 -380.73982 -380.73982 9.5895836e-10 3.4668691e-09 -2.6574879e-10 -3.2424528e-10 -380.73982 0 13331 -380.73982 -380.73982 -1.7166261e-09 -3.5910296e-09 2.4003899e-09 -3.9592387e-09 -380.73982 0 Loop time of 0.763557 on 1 procs for 745 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 = -380.739809316 -380.739817986 -380.739817986 Force two-norm initial, final = 0.0955561 6.32385e-12 Force max component initial, final = 0.0825754 3.45515e-12 Final line search alpha, max atom move = 1 3.45515e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66202 | 0.66202 | 0.66202 | 0.0 | 86.70 Neigh | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.26 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 2.97 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.07591 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 13331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13331 -380.73227 -380.73227 56.445779 16.232547 95.270732 57.834059 -380.73227 0 13400 -380.73228 -380.73228 0.56891304 1.3400792 1.0025596 -0.63589973 -380.73228 0 13500 -380.73228 -380.73228 -0.46113576 -0.53636577 -0.63745236 -0.20958915 -380.73228 0 13600 -380.73228 -380.73228 0.0093068488 -0.20432556 -0.16433414 0.39658025 -380.73228 0 13700 -380.73228 -380.73228 0.022036997 0.14432114 -0.051611741 -0.026598413 -380.73228 0 13800 -380.73228 -380.73228 6.2208449e-05 -9.7093869e-05 -0.00018001416 0.00046373338 -380.73228 0 13900 -380.73228 -380.73228 3.2587333e-07 4.2243074e-07 1.9490199e-07 3.6028726e-07 -380.73228 0 14000 -380.73228 -380.73228 8.6419075e-09 -3.5998006e-09 2.1144881e-08 8.3806419e-09 -380.73228 0 14020 -380.73228 -380.73228 -7.5558639e-09 -1.1420466e-08 -7.1340049e-09 -4.1131205e-09 -380.73228 0 Loop time of 0.667656 on 1 procs for 689 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.73227184 -380.732281881 -380.732281881 Force two-norm initial, final = 0.0986409 1.24398e-11 Force max component initial, final = 0.083142 9.96712e-12 Final line search alpha, max atom move = 1 9.96712e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57869 | 0.57869 | 0.57869 | 0.0 | 86.67 Neigh | 0.002311 | 0.002311 | 0.002311 | 0.0 | 0.35 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 3.00 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.06579 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 14020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14020 -380.72427 -380.72427 59.613109 20.820759 95.599903 62.418665 -380.72427 0 14100 -380.72428 -380.72428 2.4026533 3.0881963 0.056567054 4.0631965 -380.72428 0 14200 -380.72428 -380.72428 0.906959 0.8677911 0.72287021 1.1302157 -380.72428 0 14300 -380.72428 -380.72428 0.69706148 0.788721 0.89628996 0.40617349 -380.72428 0 14400 -380.72428 -380.72428 0.11726536 0.13414985 0.12739294 0.090253293 -380.72428 0 14500 -380.72428 -380.72428 0.0094606056 -0.0061508525 0.003147532 0.031385137 -380.72428 0 14600 -380.72428 -380.72428 0.00094079621 0.00081342193 0.00059610996 0.0014128568 -380.72428 0 14700 -380.72428 -380.72428 2.4608792e-05 8.967906e-05 5.1747434e-05 -6.7600119e-05 -380.72428 0 14800 -380.72428 -380.72428 2.0020926e-08 7.0822218e-08 -3.9314507e-08 2.8555067e-08 -380.72428 0 14900 -380.72428 -380.72428 -1.5089974e-08 -1.7651503e-08 2.3406456e-09 -2.9959064e-08 -380.72428 0 14925 -380.72428 -380.72428 2.3988886e-09 1.1227103e-09 2.4842752e-09 3.5896803e-09 -380.72428 0 Loop time of 0.938705 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.724267446 -380.724279114 -380.724279114 Force two-norm initial, final = 0.101709 4.30919e-12 Force max component initial, final = 0.0834326 3.13289e-12 Final line search alpha, max atom move = 1 3.13289e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81945 | 0.81945 | 0.81945 | 0.0 | 87.30 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.09 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 2.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.10 Other | | 0.08976 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14925 -380.71583 -380.71583 62.474942 24.779118 95.60033 67.045379 -380.71583 0 15000 -380.71584 -380.71584 -0.040562719 0.83320046 0.056381471 -1.0112701 -380.71584 0 15100 -380.71584 -380.71584 0.084025282 -0.060144527 -0.28891451 0.60113488 -380.71584 0 15200 -380.71584 -380.71584 0.083221804 0.17078383 0.047286499 0.031595087 -380.71584 0 15300 -380.71584 -380.71584 -0.010544897 -0.080779214 0.0035916185 0.045552903 -380.71584 0 15400 -380.71584 -380.71584 -2.9967878e-06 -3.0123682e-06 2.7784693e-05 -3.3762688e-05 -380.71584 0 15500 -380.71584 -380.71584 9.1437192e-09 -1.7433545e-07 3.0898997e-07 -1.0722337e-07 -380.71584 0 15600 -380.71584 -380.71584 -2.6331266e-09 -1.7869101e-09 -4.5412011e-09 -1.5712685e-09 -380.71584 0 15673 -380.71584 -380.71584 -1.2853815e-09 -8.544124e-10 -2.3244001e-09 -6.7733199e-10 -380.71584 0 Loop time of 0.769396 on 1 procs for 748 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715830957 -380.71584454 -380.71584454 Force two-norm initial, final = 0.104688 3.68025e-12 Force max component initial, final = 0.0834365 2.02866e-12 Final line search alpha, max atom move = 1 2.02866e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66707 | 0.66707 | 0.66707 | 0.0 | 86.70 Neigh | 0.0046022 | 0.0046022 | 0.0046022 | 0.0 | 0.60 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 2.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.11 Other | | 0.07412 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15673 -380.707 -380.707 64.994054 28.027079 95.26265 71.692432 -380.707 0 15700 -380.70701 -380.70701 0.03484869 -1.7672559 -3.3031848 5.1749867 -380.70701 0 15800 -380.70702 -380.70702 -0.068438782 -0.075007539 -0.078063312 -0.052245494 -380.70702 0 15900 -380.70702 -380.70702 0.00063373511 0.0013647503 0.0013398781 -0.00080342312 -380.70702 0 16000 -380.70702 -380.70702 -2.6126323e-05 -0.00017665789 -0.00016594349 0.00026422241 -380.70702 0 16100 -380.70702 -380.70702 -4.3397627e-09 1.4079161e-09 1.0249943e-08 -2.4677147e-08 -380.70702 0 16176 -380.70702 -380.70702 -1.7816862e-09 -1.6919263e-09 -2.8059049e-09 -8.472274e-10 -380.70702 0 Loop time of 0.522507 on 1 procs for 503 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 = -380.707000711 -380.707016524 -380.707016524 Force two-norm initial, final = 0.107503 3.78301e-12 Force max component initial, final = 0.0831454 2.44902e-12 Final line search alpha, max atom move = 1 2.44902e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45281 | 0.45281 | 0.45281 | 0.0 | 86.66 Neigh | 0.0041361 | 0.0041361 | 0.0041361 | 0.0 | 0.79 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 2.91 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.04972 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 16176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16176 -380.69782 -380.69782 67.118975 30.463113 94.58019 76.313621 -380.69782 0 16200 -380.69783 -380.69783 5.6062486 8.244102 2.6513325 5.9233114 -380.69783 0 16300 -380.69784 -380.69784 0.038085819 -0.1305841 -0.022376346 0.2672179 -380.69784 0 16400 -380.69784 -380.69784 0.00040393855 3.3930953e-05 0.00014742239 0.0010304623 -380.69784 0 16500 -380.69784 -380.69784 3.721433e-05 0.00030629989 -5.2125386e-05 -0.00014253152 -380.69784 0 16600 -380.69784 -380.69784 -1.0336503e-08 4.9543487e-08 -1.521016e-07 7.1548601e-08 -380.69784 0 16700 -380.69784 -380.69784 1.9565633e-09 1.4596326e-09 2.8245759e-09 1.5854815e-09 -380.69784 0 16800 -380.69784 -380.69784 1.6658475e-09 1.4102509e-09 2.9886554e-10 3.2884262e-09 -380.69784 0 16840 -380.69784 -380.69784 -6.7811009e-10 -7.8657895e-10 -6.8451465e-10 -5.6323666e-10 -380.69784 0 Loop time of 0.704782 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.697818304 -380.697836669 -380.697836669 Force two-norm initial, final = 0.110073 1.63168e-12 Force max component initial, final = 0.0825535 6.86599e-13 Final line search alpha, max atom move = 1 6.86599e-13 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6104 | 0.6104 | 0.6104 | 0.0 | 86.61 Neigh | 0.0041032 | 0.0041032 | 0.0041032 | 0.0 | 0.58 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 2.95 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.10 Other | | 0.0686 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 16840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16840 -380.68833 -380.68833 68.779005 31.956176 93.54988 80.83096 -380.68833 0 16900 -380.68835 -380.68835 -0.00074270209 -0.72649631 -1.2827357 2.0070039 -380.68835 0 17000 -380.68835 -380.68835 -0.5682775 -0.37255803 -0.50286596 -0.82940851 -380.68835 0 17100 -380.68835 -380.68835 -0.0045282361 -0.011105361 -0.0080280468 0.0055486997 -380.68835 0 17200 -380.68835 -380.68835 -0.00037144773 -0.00055003761 -0.00019237304 -0.00037193255 -380.68835 0 17300 -380.68835 -380.68835 -3.5577254e-08 -4.5615827e-07 -5.0634021e-07 8.5576672e-07 -380.68835 0 17399 -380.68835 -380.68835 6.7159264e-10 1.9428285e-09 6.8926842e-10 -6.1731897e-10 -380.68835 0 Loop time of 0.587341 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.688328076 -380.688349287 -380.688349287 Force two-norm initial, final = 0.112303 2.40011e-12 Force max component initial, final = 0.0816581 1.69596e-12 Final line search alpha, max atom move = 1 1.69596e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5069 | 0.5069 | 0.5069 | 0.0 | 86.30 Neigh | 0.006788 | 0.006788 | 0.006788 | 0.0 | 1.16 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 2.98 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.0555 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17399 -380.67858 -380.67858 69.877541 32.335273 92.172812 85.124537 -380.67858 0 17400 -380.67858 -380.67858 -10.230883 -34.120522 5.9683018 -2.5404274 -380.67858 0 17500 -380.6786 -380.6786 -0.30479554 -0.62106405 0.72486846 -1.018191 -380.6786 0 17600 -380.6786 -380.6786 0.86443853 1.0532805 0.6032214 0.93681365 -380.6786 0 17700 -380.6786 -380.6786 -0.010119163 0.22442046 -0.090536518 -0.16424143 -380.6786 0 17800 -380.6786 -380.6786 3.0571491e-05 0.029133528 -0.011559142 -0.017482672 -380.6786 0 17900 -380.6786 -380.6786 5.132316e-06 7.1937132e-06 6.2726496e-06 1.9305851e-06 -380.6786 0 18000 -380.6786 -380.6786 -2.3795395e-08 -8.25323e-09 -2.8103304e-09 -6.0322625e-08 -380.6786 0 18017 -380.6786 -380.6786 1.0474612e-11 1.0366398e-09 2.1125219e-10 -1.2164682e-09 -380.6786 0 Loop time of 0.63443 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.678576234 -380.67860051 -380.67860051 Force two-norm initial, final = 0.114073 3.27083e-12 Force max component initial, final = 0.08046 1.06191e-12 Final line search alpha, max atom move = 1 1.06191e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54884 | 0.54884 | 0.54884 | 0.0 | 86.51 Neigh | 0.0046227 | 0.0046227 | 0.0046227 | 0.0 | 0.73 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 2.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.06149 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 18017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18017 -380.66861 -380.66861 70.284301 31.377218 90.454926 89.020758 -380.66861 0 18100 -380.66864 -380.66864 -0.93448281 -1.0647449 -0.89919172 -0.83951181 -380.66864 0 18200 -380.66864 -380.66864 0.2161698 0.18453543 0.38098441 0.082989556 -380.66864 0 18300 -380.66864 -380.66864 0.13330799 -0.049817851 0.11788117 0.33186066 -380.66864 0 18400 -380.66864 -380.66864 0.0024923283 0.0010343004 0.0028219625 0.0036207221 -380.66864 0 18500 -380.66864 -380.66864 1.0478256e-05 1.2858012e-05 1.1183334e-05 7.3934236e-06 -380.66864 0 18579 -380.66864 -380.66864 -3.9348587e-09 -7.364067e-09 -1.5244422e-09 -2.9160668e-09 -380.66864 0 Loop time of 0.571657 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.668609525 -380.668636919 -380.668636919 Force two-norm initial, final = 0.115232 7.6147e-12 Force max component initial, final = 0.0789644 6.42899e-12 Final line search alpha, max atom move = 1 6.42899e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4947 | 0.4947 | 0.4947 | 0.0 | 86.54 Neigh | 0.0053363 | 0.0053363 | 0.0053363 | 0.0 | 0.93 Comm | 0.016816 | 0.016816 | 0.016816 | 0.0 | 2.94 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.10 Other | | 0.0541 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18579 -380.65847 -380.65847 69.826411 28.792469 88.407729 92.279034 -380.65847 0 18600 -380.6585 -380.6585 -8.3564744 -2.9180076 -8.0364759 -14.11494 -380.6585 0 18700 -380.6585 -380.6585 0.088558219 0.12971978 0.024092027 0.11186285 -380.6585 0 18800 -380.6585 -380.6585 -0.047843177 -0.10951837 -0.11474659 0.080735432 -380.6585 0 18900 -380.6585 -380.6585 0.0042045649 -0.013945699 0.021752343 0.0048070506 -380.6585 0 19000 -380.6585 -380.6585 0.0033530796 0.0034476607 0.003342462 0.0032691162 -380.6585 0 19100 -380.6585 -380.6585 -1.7256239e-08 1.1286116e-07 -1.8361549e-07 1.8985613e-08 -380.6585 0 19177 -380.6585 -380.6585 3.5021218e-09 2.9374531e-10 1.2329863e-09 8.9796338e-09 -380.6585 0 Loop time of 0.624947 on 1 procs for 598 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 = -380.658473299 -380.658503603 -380.658503603 Force two-norm initial, final = 0.115597 1.03061e-11 Force max component initial, final = 0.0805609 7.83949e-12 Final line search alpha, max atom move = 1 7.83949e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54147 | 0.54147 | 0.54147 | 0.0 | 86.64 Neigh | 0.0038984 | 0.0038984 | 0.0038984 | 0.0 | 0.62 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 2.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.10 Other | | 0.06049 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 19177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19177 -380.64821 -380.64821 68.3028 24.240508 86.050114 94.61778 -380.64821 0 19200 -380.64824 -380.64824 -3.214845 -2.016336 -6.4083009 -1.219898 -380.64824 0 19300 -380.64824 -380.64824 0.37914676 0.12180095 0.66887976 0.34675957 -380.64824 0 19400 -380.64824 -380.64824 0.1360995 0.29682942 -0.093259023 0.20472811 -380.64824 0 19500 -380.64824 -380.64824 0.096043512 -0.046349424 0.14192426 0.1925557 -380.64824 0 19600 -380.64824 -380.64824 -0.00042190544 0.011674112 -0.01320195 0.00026212237 -380.64824 0 19700 -380.64824 -380.64824 3.6036125e-07 -1.0855045e-05 9.4190496e-06 2.5170791e-06 -380.64824 0 19800 -380.64824 -380.64824 -7.4851061e-09 -6.1194084e-09 -1.8695226e-08 2.3593159e-09 -380.64824 0 19900 -380.64824 -380.64824 2.6628885e-10 5.4282903e-10 -5.7162098e-10 8.2765851e-10 -380.64824 0 20000 -380.64824 -380.64824 -4.6827498e-09 -2.163255e-09 -6.6489528e-09 -5.2360416e-09 -380.64824 0 20011 -380.64824 -380.64824 9.715638e-10 2.1337815e-09 -3.3686262e-10 1.1177725e-09 -380.64824 0 Loop time of 0.87651 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648208919 -380.648241589 -380.648241589 Force two-norm initial, final = 0.114993 2.38622e-12 Force max component initial, final = 0.0826068 1.86303e-12 Final line search alpha, max atom move = 1 1.86303e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76447 | 0.76447 | 0.76447 | 0.0 | 87.22 Neigh | 0.0034473 | 0.0034473 | 0.0034473 | 0.0 | 0.39 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 2.84 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.10 Other | | 0.08255 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 20011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20011 -380.63785 -380.63785 65.650363 17.544544 83.403388 96.003157 -380.63785 0 20100 -380.63789 -380.63789 0.93487988 1.2699653 0.64429806 0.89037627 -380.63789 0 20200 -380.63789 -380.63789 0.31071627 -0.43788611 0.30026092 1.069774 -380.63789 0 20300 -380.63789 -380.63789 0.16155075 -0.19109122 0.64305537 0.032688103 -380.63789 0 20400 -380.63789 -380.63789 0.019886308 0.020964985 0.018927787 0.019766152 -380.63789 0 20500 -380.63789 -380.63789 0.0014213846 0.0018764379 0.0015126235 0.00087509244 -380.63789 0 20600 -380.63789 -380.63789 -2.9509883e-06 -6.5520013e-07 -2.521552e-06 -5.6762129e-06 -380.63789 0 20700 -380.63789 -380.63789 -7.0090238e-08 -1.1865051e-07 4.3343748e-08 -1.3496395e-07 -380.63789 0 20769 -380.63789 -380.63789 -2.2642845e-08 -8.7734294e-09 -1.7314288e-08 -4.1840818e-08 -380.63789 0 Loop time of 0.749026 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637851639 -380.637886048 -380.637886048 Force two-norm initial, final = 0.113521 4.31849e-11 Force max component initial, final = 0.0838205 3.65317e-11 Final line search alpha, max atom move = 1 3.65317e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64967 | 0.64967 | 0.64967 | 0.0 | 86.74 Neigh | 0.0046053 | 0.0046053 | 0.0046053 | 0.0 | 0.61 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 2.93 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.07183 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 20769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20769 -380.62743 -380.62743 61.746821 8.4418688 80.449321 96.349274 -380.62743 0 20800 -380.62746 -380.62746 7.1258534 2.5897573 6.9444177 11.843385 -380.62746 0 20900 -380.62747 -380.62747 -0.070886378 0.59780754 -1.6559915 0.84552478 -380.62747 0 21000 -380.62747 -380.62747 1.1697727 0.71608488 1.3755837 1.4176494 -380.62747 0 21100 -380.62747 -380.62747 -0.032757457 0.062228141 0.088846541 -0.24934705 -380.62747 0 21200 -380.62747 -380.62747 0.0081817552 0.0094728141 0.0061096186 0.0089628329 -380.62747 0 21300 -380.62747 -380.62747 -0.00019766285 -0.00015303249 -0.0002599644 -0.00017999166 -380.62747 0 21400 -380.62747 -380.62747 2.4356326e-08 1.2117133e-07 2.4153068e-08 -7.2255419e-08 -380.62747 0 21467 -380.62747 -380.62747 5.8039989e-10 1.7289112e-09 -1.2109302e-10 1.3338152e-10 -380.62747 0 Loop time of 0.727231 on 1 procs for 698 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 = -380.627429995 -380.627465379 -380.627465379 Force two-norm initial, final = 0.111341 3.90766e-12 Force max component initial, final = 0.0841268 1.50969e-12 Final line search alpha, max atom move = 1 1.50969e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62968 | 0.62968 | 0.62968 | 0.0 | 86.59 Neigh | 0.006695 | 0.006695 | 0.006695 | 0.0 | 0.92 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 2.89 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.06895 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21467 -380.61696 -380.61696 56.410745 -3.4000624 77.181933 95.450364 -380.61696 0 21500 -380.61699 -380.61699 1.8846918 -6.8994513 10.995377 1.5581497 -380.61699 0 21600 -380.617 -380.617 -0.016777414 -0.050905341 -0.0026307342 0.0032038336 -380.617 0 21672 -380.617 -380.617 0.0018973625 -0.0044873305 -0.00049579861 0.010675217 -380.617 0 Loop time of 0.240789 on 1 procs for 205 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.61696385 -380.61699921 -380.61699921 Force two-norm initial, final = 0.108736 2.21098e-05 Force max component initial, final = 0.0833458 9.32145e-06 Final line search alpha, max atom move = 1 9.32145e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19906 | 0.19906 | 0.19906 | 0.0 | 82.67 Neigh | 0.011716 | 0.011716 | 0.011716 | 0.0 | 4.87 Comm | 0.0073605 | 0.0073605 | 0.0073605 | 0.0 | 3.06 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.09 Other | | 0.02238 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21672 -380.60646 -380.60646 50.11757 -16.868309 73.730496 93.490523 -380.60646 0 21700 -380.6065 -380.6065 14.21808 23.965662 1.7696781 16.918899 -380.6065 0 21800 -380.6065 -380.6065 0.010930915 -0.019640985 -0.076592427 0.12902616 -380.6065 0 21900 -380.6065 -380.6065 0.00074227178 0.00056976053 0.00095634469 0.00070071012 -380.6065 0 22000 -380.6065 -380.6065 5.7406378e-07 6.0549353e-07 2.431582e-06 -1.3148842e-06 -380.6065 0 22018 -380.6065 -380.6065 1.3289334e-05 9.0265442e-06 1.2508512e-05 1.8332947e-05 -380.6065 0 Loop time of 0.355182 on 1 procs for 346 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.606463821 -380.606498282 -380.606498282 Force two-norm initial, final = 0.106483 2.15214e-08 Force max component initial, final = 0.081638 1.60087e-08 Final line search alpha, max atom move = 1 1.60087e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30175 | 0.30175 | 0.30175 | 0.0 | 84.96 Neigh | 0.0085471 | 0.0085471 | 0.0085471 | 0.0 | 2.41 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 2.98 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.10 Other | | 0.03388 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 22018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22018 -380.59594 -380.59594 43.732342 -30.122803 70.26817 91.051658 -380.59594 0 22100 -380.59597 -380.59597 1.7649958 2.093099 2.5738146 0.6280739 -380.59597 0 22200 -380.59597 -380.59597 -0.074667975 0.073725927 -0.42721303 0.12948318 -380.59597 0 22290 -380.59597 -380.59597 0.041038482 0.052867947 0.02340104 0.04684646 -380.59597 0 Loop time of 0.312851 on 1 procs for 272 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 = -380.595938097 -380.595971416 -380.595971416 Force two-norm initial, final = 0.105228 7.31681e-05 Force max component initial, final = 0.0795114 4.61706e-05 Final line search alpha, max atom move = 1 4.61706e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26526 | 0.26526 | 0.26526 | 0.0 | 84.79 Neigh | 0.0082014 | 0.0082014 | 0.0082014 | 0.0 | 2.62 Comm | 0.0093312 | 0.0093312 | 0.0093312 | 0.0 | 2.98 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.11 Other | | 0.02968 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 22290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22290 -380.5854 -380.5854 37.21644 -43.328853 66.764773 88.213401 -380.5854 0 22300 -380.58542 -380.58542 5.7301478 -20.614014 14.208155 23.596302 -380.58542 0 22400 -380.58543 -380.58543 0.021855769 0.24220413 -0.29567761 0.11904079 -380.58543 0 22500 -380.58543 -380.58543 -0.0016680382 -0.0026077285 0.0055265086 -0.0079228947 -380.58543 0 22600 -380.58543 -380.58543 -1.2913212e-05 -4.2467666e-06 7.0063729e-06 -4.1499243e-05 -380.58543 0 22700 -380.58543 -380.58543 -6.7242242e-08 -7.6391719e-08 -7.1023348e-08 -5.4311657e-08 -380.58543 0 22800 -380.58543 -380.58543 4.1710214e-09 3.6142787e-09 9.6344864e-09 -7.3570101e-10 -380.58543 0 22826 -380.58543 -380.58543 1.1649848e-08 2.2975595e-08 1.890052e-08 -6.926571e-09 -380.58543 0 Loop time of 0.57656 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.585396151 -380.585427888 -380.585427888 Force two-norm initial, final = 0.105057 2.69105e-11 Force max component initial, final = 0.0770355 2.00658e-11 Final line search alpha, max atom move = 1 2.00658e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49105 | 0.49105 | 0.49105 | 0.0 | 85.17 Neigh | 0.012716 | 0.012716 | 0.012716 | 0.0 | 2.21 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 2.99 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.04 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.05478 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22826 -380.57485 -380.57485 30.449885 -56.658543 63.151254 84.856944 -380.57485 0 22900 -380.57488 -380.57488 -2.3073819 -1.6843144 -7.006927 1.7690956 -380.57488 0 23000 -380.57488 -380.57488 -0.90312133 -0.58820024 -0.88098677 -1.240177 -380.57488 0 23100 -380.57488 -380.57488 -0.49526363 -0.46450581 -0.16230988 -0.85897521 -380.57488 0 23200 -380.57488 -380.57488 0.00095368419 -0.0014289727 -0.0020643754 0.0063544007 -380.57488 0 23300 -380.57488 -380.57488 -1.883338e-05 -0.00028217931 -0.0003780813 0.00060376048 -380.57488 0 23394 -380.57488 -380.57488 -5.7820979e-06 -6.2636167e-06 -6.1857328e-06 -4.8969442e-06 -380.57488 0 Loop time of 0.605995 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.574846553 -380.574876488 -380.574876488 Force two-norm initial, final = 0.10596 1.06525e-08 Force max component initial, final = 0.0741066 5.47051e-09 Final line search alpha, max atom move = 1 5.47051e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52244 | 0.52244 | 0.52244 | 0.0 | 86.21 Neigh | 0.0082486 | 0.0082486 | 0.0082486 | 0.0 | 1.36 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 2.91 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.05698 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 23394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23394 -380.5643 -380.5643 24.487285 -67.938692 59.701037 81.699508 -380.5643 0 23400 -380.56432 -380.56432 -0.4355451 -0.97432579 1.2897384 -1.6220479 -380.56432 0 23500 -380.56433 -380.56433 -0.01768673 -0.011405086 -0.0098753053 -0.0317798 -380.56433 0 23600 -380.56433 -380.56433 0.0028660735 -0.0055139845 -0.0016132012 0.015725406 -380.56433 0 23700 -380.56433 -380.56433 8.3099491e-08 1.6147663e-06 2.8956212e-06 -4.261089e-06 -380.56433 0 23800 -380.56433 -380.56433 -2.1574457e-09 -4.7466282e-07 2.3761194e-08 4.4442929e-07 -380.56433 0 23900 -380.56433 -380.56433 2.0474582e-10 -3.0408439e-09 1.9642648e-09 1.6908165e-09 -380.56433 0 23925 -380.56433 -380.56433 -9.8078653e-09 -5.5315551e-09 -9.584778e-09 -1.4307263e-08 -380.56433 0 Loop time of 0.593514 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.564300858 -380.564329115 -380.564329115 Force two-norm initial, final = 0.107482 1.67576e-11 Force max component initial, final = 0.071351 1.24947e-11 Final line search alpha, max atom move = 1 1.24947e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51094 | 0.51094 | 0.51094 | 0.0 | 86.09 Neigh | 0.006439 | 0.006439 | 0.006439 | 0.0 | 1.08 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 2.95 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.05792 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23925 -380.55378 -380.55378 19.6182 -76.515862 56.459259 78.911204 -380.55378 0 24000 -380.55381 -380.55381 -0.1954553 -0.91201111 1.9766126 -1.6509674 -380.55381 0 24100 -380.55381 -380.55381 -0.048262909 -0.8314261 1.5275883 -0.84095095 -380.55381 0 24200 -380.55381 -380.55381 -0.13861764 -1.0339582 0.58132422 0.036781027 -380.55381 0 24300 -380.55381 -380.55381 -0.0089974729 0.040860795 0.10073427 -0.16858748 -380.55381 0 24400 -380.55381 -380.55381 -0.00073984407 -0.00073299701 -0.00063784521 -0.00084868998 -380.55381 0 24500 -380.55381 -380.55381 -1.9473178e-06 -7.254661e-06 -6.7189011e-06 8.1316087e-06 -380.55381 0 24600 -380.55381 -380.55381 5.863389e-07 8.0960429e-07 3.6160754e-07 5.8780487e-07 -380.55381 0 24700 -380.55381 -380.55381 3.9582548e-10 2.4369148e-09 -9.3069073e-10 -3.1874759e-10 -380.55381 0 24768 -380.55381 -380.55381 9.4995946e-10 -1.7616606e-09 -9.9690816e-10 5.6084471e-09 -380.55381 0 Loop time of 0.880169 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553779469 -380.553806312 -380.553806312 Force two-norm initial, final = 0.108858 6.03154e-12 Force max component initial, final = 0.0689173 4.89802e-12 Final line search alpha, max atom move = 1 4.89802e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76447 | 0.76447 | 0.76447 | 0.0 | 86.85 Neigh | 0.0055842 | 0.0055842 | 0.0055842 | 0.0 | 0.63 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 2.88 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.10 Other | | 0.08372 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24768 -380.54331 -380.54331 15.687935 -82.721389 53.382507 76.402686 -380.54331 0 24800 -380.54334 -380.54334 8.7280624 7.412948 8.7479312 10.023308 -380.54334 0 24900 -380.54334 -380.54334 0.62732569 0.56881689 0.78187564 0.53128453 -380.54334 0 25000 -380.54334 -380.54334 -0.036139135 0.34128211 -0.090394849 -0.35930467 -380.54334 0 25100 -380.54334 -380.54334 -0.014645896 -0.03862318 0.017443235 -0.022757744 -380.54334 0 25175 -380.54334 -380.54334 0.0017277434 0.0017478196 0.0018800308 0.0015553798 -380.54334 0 Loop time of 0.445333 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.543311083 -380.543336666 -380.543336666 Force two-norm initial, final = 0.109695 2.68936e-06 Force max component initial, final = 0.0722462 1.64193e-06 Final line search alpha, max atom move = 1 1.64193e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38204 | 0.38204 | 0.38204 | 0.0 | 85.79 Neigh | 0.0072267 | 0.0072267 | 0.0072267 | 0.0 | 1.62 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 2.92 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.10 Other | | 0.04254 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25175 -380.53293 -380.53293 12.522372 -86.887461 50.41438 74.040199 -380.53293 0 25200 -380.53295 -380.53295 -2.5698312 -2.7950676 -2.1119494 -2.8024764 -380.53295 0 25300 -380.53295 -380.53295 0.0080500082 0.31243146 0.39711709 -0.68539852 -380.53295 0 25400 -380.53296 -380.53296 -0.20147248 0.097240712 0.051351176 -0.75300934 -380.53296 0 25500 -380.53296 -380.53296 0.25710008 0.41570202 0.29838786 0.057210362 -380.53296 0 25600 -380.53296 -380.53296 -0.0010952961 -0.0012412454 -0.0010856758 -0.00095896715 -380.53296 0 25700 -380.53296 -380.53296 3.1611445e-08 2.3647175e-08 2.9587628e-08 4.1599533e-08 -380.53296 0 25737 -380.53296 -380.53296 -6.1957184e-09 -4.2892731e-08 -2.3318465e-09 2.6637422e-08 -380.53296 0 Loop time of 0.59632 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532930738 -380.532955116 -380.532955116 Force two-norm initial, final = 0.109782 4.63123e-11 Force max component initial, final = 0.075886 3.74646e-11 Final line search alpha, max atom move = 1 3.74646e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51879 | 0.51879 | 0.51879 | 0.0 | 87.00 Neigh | 0.0039201 | 0.0039201 | 0.0039201 | 0.0 | 0.66 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 2.86 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.10 Other | | 0.05583 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 25737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25737 -380.52268 -380.52268 9.9934278 -89.286323 47.517048 71.749559 -380.52268 0 25800 -380.5227 -380.5227 1.0116651 -0.19050459 2.215802 1.0096978 -380.5227 0 25900 -380.5227 -380.5227 0.54456055 0.052301707 1.4364147 0.14496527 -380.5227 0 26000 -380.5227 -380.5227 0.38106896 0.61189015 -0.026657233 0.55797395 -380.5227 0 26100 -380.5227 -380.5227 0.030931999 0.026979594 0.026078322 0.03973808 -380.5227 0 26200 -380.5227 -380.5227 -3.5156109e-05 -1.2430346e-05 -1.2709655e-05 -8.0328327e-05 -380.5227 0 26300 -380.5227 -380.5227 -1.2558025e-08 -7.8882753e-08 3.9186532e-08 2.0221446e-09 -380.5227 0 26319 -380.5227 -380.5227 6.1668828e-08 2.3677759e-07 -1.8883835e-07 1.3706724e-07 -380.5227 0 Loop time of 0.640832 on 1 procs for 582 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 = -380.522678309 -380.522701485 -380.522701485 Force two-norm initial, final = 0.109044 2.95685e-10 Force max component initial, final = 0.0779821 2.06816e-10 Final line search alpha, max atom move = 1 2.06816e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55709 | 0.55709 | 0.55709 | 0.0 | 86.93 Neigh | 0.0034223 | 0.0034223 | 0.0034223 | 0.0 | 0.53 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 2.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.06127 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 26319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26319 -380.5126 -380.5126 8.0017954 -90.14752 44.67151 69.481396 -380.5126 0 26400 -380.51262 -380.51262 0.20436018 1.1679815 -0.63736903 0.082468032 -380.51262 0 26500 -380.51262 -380.51262 0.077287781 -0.25624584 0.33234439 0.15576479 -380.51262 0 26600 -380.51262 -380.51262 -0.13220726 -0.20600517 -0.070440436 -0.12017616 -380.51262 0 26700 -380.51262 -380.51262 -0.0035089551 -0.0036189906 -0.0035666287 -0.0033412459 -380.51262 0 26753 -380.51262 -380.51262 -4.0834705e-06 -1.2607539e-05 2.0470346e-06 -1.6899066e-06 -380.51262 0 Loop time of 0.470018 on 1 procs for 434 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 = -380.512597305 -380.512619251 -380.512619251 Force two-norm initial, final = 0.107482 5.02413e-08 Force max component initial, final = 0.0787353 1.10123e-08 Final line search alpha, max atom move = 1 1.10123e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40642 | 0.40642 | 0.40642 | 0.0 | 86.47 Neigh | 0.0041981 | 0.0041981 | 0.0041981 | 0.0 | 0.89 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 2.90 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.10 Other | | 0.04523 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 26753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26753 -380.50273 -380.50273 6.4533505 -89.682995 41.855424 67.187623 -380.50273 0 26800 -380.50275 -380.50275 0.46961338 0.12110012 5.41594 -4.1282 -380.50275 0 26900 -380.50275 -380.50275 -0.25553981 -0.70560348 -0.40609135 0.34507538 -380.50275 0 27000 -380.50275 -380.50275 -0.014644688 -0.14220801 0.42170489 -0.32343094 -380.50275 0 27100 -380.50275 -380.50275 0.026718565 0.021133267 0.017799423 0.041223006 -380.50275 0 27200 -380.50275 -380.50275 -0.00067595953 -0.00070185405 -0.00064348078 -0.00068254375 -380.50275 0 27207 -380.50275 -380.50275 0.00014679507 0.00016400988 0.00012507693 0.00015129838 -380.50275 0 Loop time of 0.488553 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502733773 -380.50275444 -380.50275444 Force two-norm initial, final = 0.10513 2.54521e-07 Force max component initial, final = 0.0783304 1.43259e-07 Final line search alpha, max atom move = 1 1.43259e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41986 | 0.41986 | 0.41986 | 0.0 | 85.94 Neigh | 0.0090563 | 0.0090563 | 0.0090563 | 0.0 | 1.85 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 2.89 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.04498 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27207 -380.49314 -380.49314 5.2662447 -88.081192 39.051992 64.827935 -380.49314 0 27300 -380.49315 -380.49315 -0.044171409 -2.1282242 -0.29274955 2.2884595 -380.49315 0 27400 -380.49315 -380.49315 -0.22871332 -0.20149161 -0.092151615 -0.39249674 -380.49315 0 27500 -380.49315 -380.49315 0.085000391 -0.003079523 -0.00050679244 0.25858749 -380.49315 0 27600 -380.49315 -380.49315 0.0011084263 -0.0011094781 0.00019121093 0.0042435461 -380.49315 0 27700 -380.49315 -380.49315 8.2687897e-08 7.9588319e-07 -3.8345511e-07 -1.6436438e-07 -380.49315 0 27800 -380.49315 -380.49315 -3.4812933e-09 2.614017e-08 2.0292662e-08 -5.6876712e-08 -380.49315 0 27890 -380.49315 -380.49315 1.0696971e-09 1.0978358e-08 -5.2345679e-11 -7.7169211e-09 -380.49315 0 Loop time of 0.709319 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.493135301 -380.493154629 -380.493154629 Force two-norm initial, final = 0.102047 1.20316e-11 Force max component initial, final = 0.0769322 9.58942e-12 Final line search alpha, max atom move = 1 9.58942e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61602 | 0.61602 | 0.61602 | 0.0 | 86.85 Neigh | 0.0061786 | 0.0061786 | 0.0061786 | 0.0 | 0.87 Comm | 0.020457 | 0.020457 | 0.020457 | 0.0 | 2.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.06585 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27890 -380.48385 -380.48385 4.3678725 -85.511302 36.247517 62.367403 -380.48385 0 27900 -380.48386 -380.48386 -26.157579 -23.731405 -7.7756518 -46.965682 -380.48386 0 28000 -380.48387 -380.48387 -0.65594089 -1.3186966 -0.38022322 -0.2689028 -380.48387 0 28100 -380.48387 -380.48387 0.25047469 0.51069176 0.07011077 0.17062154 -380.48387 0 28200 -380.48387 -380.48387 -0.099245084 -0.080166808 -0.13916064 -0.078407807 -380.48387 0 28300 -380.48387 -380.48387 0.00089919328 -0.0062310186 0.0056037286 0.0033248698 -380.48387 0 28400 -380.48387 -380.48387 -1.1150382e-07 -2.6119465e-08 -9.3211231e-07 6.2372032e-07 -380.48387 0 28500 -380.48387 -380.48387 -1.9945947e-08 -3.9095369e-08 4.0481558e-08 -6.1224031e-08 -380.48387 0 28600 -380.48387 -380.48387 -1.5667492e-08 -1.7348065e-08 -1.3805787e-08 -1.5848624e-08 -380.48387 0 28618 -380.48387 -380.48387 -4.3501187e-09 -1.9671601e-09 -5.7915966e-09 -5.2915993e-09 -380.48387 0 Loop time of 0.741173 on 1 procs for 728 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 = -380.483850118 -380.483868043 -380.483868043 Force two-norm initial, final = 0.0982978 1.14667e-11 Force max component initial, final = 0.0746883 5.05849e-12 Final line search alpha, max atom move = 1 5.05849e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64437 | 0.64437 | 0.64437 | 0.0 | 86.94 Neigh | 0.0053959 | 0.0053959 | 0.0053959 | 0.0 | 0.73 Comm | 0.021292 | 0.021292 | 0.021292 | 0.0 | 2.87 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.06922 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28618 -380.47493 -380.47493 3.6952602 -82.123517 33.432104 59.777194 -380.47493 0 28700 -380.47494 -380.47494 -3.1255138 -1.2852656 -0.67582916 -7.4154465 -380.47494 0 28800 -380.47494 -380.47494 0.01396575 0.19763865 -0.45075227 0.29501086 -380.47494 0 28900 -380.47494 -380.47494 0.003168741 0.078539832 -0.089114712 0.020081103 -380.47494 0 29000 -380.47494 -380.47494 -0.00032416617 -0.0002017568 -0.00051127622 -0.0002594655 -380.47494 0 29100 -380.47494 -380.47494 -6.9037261e-06 -2.3564858e-05 3.9500259e-05 -3.6646579e-05 -380.47494 0 29200 -380.47494 -380.47494 -3.8723844e-10 -1.7493669e-08 1.588555e-08 4.4640399e-10 -380.47494 0 29239 -380.47494 -380.47494 2.8320825e-09 1.5892924e-09 2.8081855e-09 4.0987697e-09 -380.47494 0 Loop time of 0.664835 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.474926282 -380.474942745 -380.474942745 Force two-norm initial, final = 0.0939539 5.84205e-12 Force max component initial, final = 0.0717299 3.57991e-12 Final line search alpha, max atom move = 1 3.57991e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57609 | 0.57609 | 0.57609 | 0.0 | 86.65 Neigh | 0.0063136 | 0.0063136 | 0.0063136 | 0.0 | 0.95 Comm | 0.01916 | 0.01916 | 0.01916 | 0.0 | 2.88 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.06249 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 29239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29239 -380.46641 -380.46641 3.1929265 -78.051986 30.598206 57.03256 -380.46641 0 29300 -380.46642 -380.46642 -3.7308344 -11.892144 1.7797486 -1.0801075 -380.46642 0 29400 -380.46643 -380.46643 0.038267652 0.044304793 0.022926548 0.047571615 -380.46643 0 29460 -380.46643 -380.46643 -0.014619075 -0.039908034 0.0055476578 -0.0094968494 -380.46643 0 Loop time of 0.24596 on 1 procs for 221 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 = -380.466410955 -380.466425905 -380.466425905 Force two-norm initial, final = 0.0890839 3.66428e-05 Force max component initial, final = 0.0681743 3.48596e-05 Final line search alpha, max atom move = 1 3.48596e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21125 | 0.21125 | 0.21125 | 0.0 | 85.89 Neigh | 0.0041151 | 0.0041151 | 0.0041151 | 0.0 | 1.67 Comm | 0.0072074 | 0.0072074 | 0.0072074 | 0.0 | 2.93 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.10 Other | | 0.0231 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 29460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29460 -380.45835 -380.45835 2.7986125 -73.454754 27.746693 54.103899 -380.45835 0 29500 -380.45836 -380.45836 -1.297052 -1.6726624 -1.9708403 -0.2476533 -380.45836 0 29600 -380.45836 -380.45836 0.87935078 0.25039598 -0.8245788 3.2122352 -380.45836 0 29700 -380.45836 -380.45836 -0.17371736 -0.3770958 -0.53795351 0.39389723 -380.45836 0 29800 -380.45836 -380.45836 -0.015650379 0.055353436 -0.022777535 -0.079527037 -380.45836 0 29900 -380.45836 -380.45836 -0.0052453447 -0.0035276333 -0.0055688104 -0.0066395904 -380.45836 0 30000 -380.45836 -380.45836 -3.9898119e-05 -7.57876e-05 0.00020549489 -0.00024940165 -380.45836 0 30100 -380.45836 -380.45836 1.7541971e-07 1.7482514e-07 1.5764746e-07 1.9378653e-07 -380.45836 0 30200 -380.45836 -380.45836 5.9853429e-09 6.2686227e-09 9.7442469e-09 1.9431592e-09 -380.45836 0 30262 -380.45836 -380.45836 3.4527978e-09 -2.226488e-08 7.5961341e-09 2.5027139e-08 -380.45836 0 Loop time of 0.834658 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458349761 -380.458363153 -380.458363153 Force two-norm initial, final = 0.0837765 3.07703e-11 Force max component initial, final = 0.0641594 2.18594e-11 Final line search alpha, max atom move = 1 2.18594e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72566 | 0.72566 | 0.72566 | 0.0 | 86.94 Neigh | 0.006206 | 0.006206 | 0.006206 | 0.0 | 0.74 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.07786 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30262 -380.45079 -380.45079 2.5151173 -68.316792 24.858788 51.003356 -380.45079 0 30300 -380.4508 -380.4508 0.0078318625 3.8912335 0.91265528 -4.7803932 -380.4508 0 30400 -380.4508 -380.4508 -0.43739155 -0.64974619 -0.14131146 -0.52111698 -380.4508 0 30500 -380.4508 -380.4508 -0.10097516 -0.12110647 -0.095107428 -0.086711596 -380.4508 0 30600 -380.4508 -380.4508 -0.0051616536 0.0013213176 -0.015700856 -0.0011054223 -380.4508 0 30700 -380.4508 -380.4508 -0.00033931368 -0.00030193967 -0.00032233394 -0.00039366742 -380.4508 0 30800 -380.4508 -380.4508 1.8200892e-07 9.5015073e-08 1.3512281e-07 3.1588889e-07 -380.4508 0 30851 -380.4508 -380.4508 -1.3353031e-09 -3.2029278e-09 -3.223552e-09 2.4205706e-09 -380.4508 0 Loop time of 0.59291 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.450786184 -380.450798012 -380.450798012 Force two-norm initial, final = 0.0780227 4.73855e-12 Force max component initial, final = 0.0596721 2.81563e-12 Final line search alpha, max atom move = 1 2.81563e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51647 | 0.51647 | 0.51647 | 0.0 | 87.11 Neigh | 0.0040991 | 0.0040991 | 0.0040991 | 0.0 | 0.69 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 2.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.05458 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 30851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30851 -380.44376 -380.44376 2.2652585 -62.846515 21.95106 47.691231 -380.44376 0 30900 -380.44377 -380.44377 -0.38018348 -2.5513499 2.0608132 -0.65001379 -380.44377 0 31000 -380.44377 -380.44377 -0.18780115 -0.44083857 -0.42146116 0.2988963 -380.44377 0 31100 -380.44377 -380.44377 -0.0016858899 0.0093015197 -0.017694867 0.0033356778 -380.44377 0 31200 -380.44377 -380.44377 -0.0013603394 -0.00036734152 -0.0031172865 -0.00059639032 -380.44377 0 31300 -380.44377 -380.44377 -1.5658311e-06 1.9429086e-06 -1.2088222e-05 5.4478203e-06 -380.44377 0 31400 -380.44377 -380.44377 -3.4414732e-08 -7.2215857e-08 1.8205047e-09 -3.2848843e-08 -380.44377 0 31500 -380.44377 -380.44377 -3.8731066e-09 -5.7377591e-10 4.0297178e-10 -1.1448516e-08 -380.44377 0 31600 -380.44377 -380.44377 -2.2522606e-10 9.5475718e-10 8.7531064e-11 -1.7179664e-09 -380.44377 0 31618 -380.44377 -380.44377 -9.6812331e-10 4.5677903e-10 -4.4225093e-10 -2.918898e-09 -380.44377 0 Loop time of 0.807275 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.443761134 -380.443771392 -380.443771392 Force two-norm initial, final = 0.0719474 3.1925e-12 Force max component initial, final = 0.0548945 2.5495e-12 Final line search alpha, max atom move = 1 2.5495e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70139 | 0.70139 | 0.70139 | 0.0 | 86.88 Neigh | 0.0065856 | 0.0065856 | 0.0065856 | 0.0 | 0.82 Comm | 0.023209 | 0.023209 | 0.023209 | 0.0 | 2.87 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.07513 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 13 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 : 31618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31618 -380.43731 -380.43731 2.0358364 -57.081513 19.020115 44.168907 -380.43731 0 31700 -380.43732 -380.43732 2.8966812 5.008493 2.8145158 0.86703482 -380.43732 0 31800 -380.43732 -380.43732 -0.12583015 -0.51047516 0.21647686 -0.083492162 -380.43732 0 31900 -380.43732 -380.43732 -0.062570321 -0.44940751 0.26662602 -0.0049294645 -380.43732 0 32000 -380.43732 -380.43732 -0.014080999 0.011743753 0.05366715 -0.1076539 -380.43732 0 32062 -380.43732 -380.43732 -0.00017764257 -2.8616482e-05 6.0973726e-05 -0.00056528496 -380.43732 0 Loop time of 0.464314 on 1 procs for 444 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 = -380.437312453 -380.43732117 -380.43732117 Force two-norm initial, final = 0.0655773 1.92959e-06 Force max component initial, final = 0.0498593 4.9375e-07 Final line search alpha, max atom move = 1 4.9375e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40404 | 0.40404 | 0.40404 | 0.0 | 87.02 Neigh | 0.0033951 | 0.0033951 | 0.0033951 | 0.0 | 0.73 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 2.86 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.10 Other | | 0.04306 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32062 -380.43147 -380.43147 1.8051914 -51.086343 16.070091 40.431826 -380.43147 0 32100 -380.43148 -380.43148 -1.3830427 3.2715952 1.4799055 -8.9006289 -380.43148 0 32200 -380.43148 -380.43148 -0.0020476524 0.31078777 0.14121191 -0.45814264 -380.43148 0 32300 -380.43148 -380.43148 -0.0070226385 -0.0094550575 -2.3299214e-05 -0.011589559 -380.43148 0 32305 -380.43148 -380.43148 9.3005181e-06 0.00011024082 -0.00036188867 0.00027954941 -380.43148 0 Loop time of 0.263075 on 1 procs for 243 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 = -380.431474588 -380.43148182 -380.43148182 Force two-norm initial, final = 0.0589569 1.1275e-06 Force max component initial, final = 0.044623 3.16102e-07 Final line search alpha, max atom move = 1 3.16102e-07 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23016 | 0.23016 | 0.23016 | 0.0 | 87.49 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.31 Comm | 0.0073795 | 0.0073795 | 0.0073795 | 0.0 | 2.81 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.09 Other | | 0.0244 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 32305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32305 -380.42628 -380.42628 1.5571584 -44.914541 13.104419 36.481596 -380.42628 0 32400 -380.42628 -380.42628 -0.0088522906 -0.1041289 -0.0013419348 0.078913967 -380.42628 0 32500 -380.42628 -380.42628 -0.00031018263 0.0054316575 -0.0017160602 -0.0046461452 -380.42628 0 32600 -380.42628 -380.42628 0.00035998292 0.0015990606 -0.0048785499 0.004359438 -380.42628 0 32700 -380.42628 -380.42628 -3.1236935e-05 -3.3812026e-05 -3.062939e-05 -2.9269389e-05 -380.42628 0 32800 -380.42628 -380.42628 3.2185095e-08 5.2662855e-08 3.8823507e-08 5.0689228e-09 -380.42628 0 32900 -380.42628 -380.42628 4.9856108e-09 4.2312121e-09 2.4466821e-08 -1.3741201e-08 -380.42628 0 32926 -380.42628 -380.42628 8.6137327e-09 1.508339e-08 5.0417578e-09 5.71605e-09 -380.42628 0 Loop time of 0.701616 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.42627828 -380.426284111 -380.426284111 Force two-norm initial, final = 0.0521276 1.50575e-11 Force max component initial, final = 0.0392323 1.31756e-11 Final line search alpha, max atom move = 1 1.31756e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60847 | 0.60847 | 0.60847 | 0.0 | 86.72 Neigh | 0.0052791 | 0.0052791 | 0.0052791 | 0.0 | 0.75 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 2.86 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.06696 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32926 -380.42175 -380.42175 1.2746844 -38.612013 10.118672 32.317394 -380.42175 0 33000 -380.42175 -380.42175 0.26740452 0.29093828 0.30098567 0.2102896 -380.42175 0 33100 -380.42175 -380.42175 -0.027644373 -0.013510178 0.0055886139 -0.075011554 -380.42175 0 33200 -380.42175 -380.42175 -0.0082085487 0.0065660732 -0.042615075 0.011423355 -380.42175 0 33300 -380.42175 -380.42175 -0.0027459397 -0.0022827828 -0.0023416771 -0.0036133592 -380.42175 0 33400 -380.42175 -380.42175 6.3824734e-08 1.3822362e-07 -2.5809755e-08 7.906034e-08 -380.42175 0 33500 -380.42175 -380.42175 3.7456382e-09 1.1124711e-08 1.2844797e-08 -1.2732593e-08 -380.42175 0 33510 -380.42175 -380.42175 6.0800421e-09 7.8490595e-09 1.4551132e-08 -4.1600648e-09 -380.42175 0 Loop time of 0.641063 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421750313 -380.421754857 -380.421754857 Force two-norm initial, final = 0.0451259 1.56025e-11 Force max component initial, final = 0.0337273 1.27103e-11 Final line search alpha, max atom move = 1 1.27103e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5615 | 0.5615 | 0.5615 | 0.0 | 87.59 Neigh | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.20 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 2.80 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.09 Other | | 0.0596 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 33510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33510 -380.41791 -380.41791 0.94856538 -32.214059 7.1130319 27.946723 -380.41791 0 33600 -380.41792 -380.41792 0.068397891 0.051338145 0.96139953 -0.807544 -380.41792 0 33700 -380.41792 -380.41792 -0.13268962 0.15756604 0.28531028 -0.84094519 -380.41792 0 33800 -380.41792 -380.41792 -0.20251087 -0.56981382 -0.082531406 0.044812613 -380.41792 0 33900 -380.41792 -380.41792 0.0066054698 0.015709002 0.016600483 -0.012493075 -380.41792 0 34000 -380.41792 -380.41792 -2.7699186e-05 3.421309e-05 -1.2539707e-05 -0.00010477094 -380.41792 0 34100 -380.41792 -380.41792 -1.0572302e-05 -1.1852922e-05 -9.2777494e-06 -1.0586236e-05 -380.41792 0 34180 -380.41792 -380.41792 -2.1306099e-09 6.5389019e-10 -2.3913754e-09 -4.6543445e-09 -380.41792 0 Loop time of 0.720417 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.417913309 -380.417916714 -380.417916714 Force two-norm initial, final = 0.037993 6.9136e-12 Force max component initial, final = 0.0281389 4.06549e-12 Final line search alpha, max atom move = 1 4.06549e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63095 | 0.63095 | 0.63095 | 0.0 | 87.58 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.15 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 2.82 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.06718 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 34180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34180 -380.41479 -380.41479 0.57540781 -25.747832 4.0944848 23.379571 -380.41479 0 34200 -380.41479 -380.41479 -0.47912207 1.8464772 -1.6010327 -1.6828107 -380.41479 0 34300 -380.41479 -380.41479 1.063993 1.4628951 0.40554143 1.3235424 -380.41479 0 34400 -380.41479 -380.41479 -0.30319882 -0.88050862 0.048274345 -0.077362171 -380.41479 0 34500 -380.41479 -380.41479 -0.043939597 0.30771742 -0.17144878 -0.26808743 -380.41479 0 34600 -380.41479 -380.41479 -0.0032101669 -0.0021024231 -0.00498099 -0.0025470876 -380.41479 0 34700 -380.41479 -380.41479 0.0005424709 0.00019757678 0.00062384098 0.00080599496 -380.41479 0 34800 -380.41479 -380.41479 -1.1933982e-10 3.0716065e-08 -5.3434263e-08 2.2360178e-08 -380.41479 0 34839 -380.41479 -380.41479 6.0593506e-09 4.8448494e-09 4.9765425e-09 8.3566598e-09 -380.41479 0 Loop time of 0.685988 on 1 procs for 659 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 = -380.41478559 -380.414788033 -380.414788033 Force two-norm initial, final = 0.0307814 1.05918e-11 Force max component initial, final = 0.0224907 7.29945e-12 Final line search alpha, max atom move = 1 7.29945e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60038 | 0.60038 | 0.60038 | 0.0 | 87.52 Neigh | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.14 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 2.82 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.06451 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 34839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34839 -380.41238 -380.41238 0.15283819 -19.235132 1.0645797 18.629067 -380.41238 0 34900 -380.41238 -380.41238 -0.073884341 -0.57406584 0.25023168 0.10218115 -380.41238 0 35000 -380.41238 -380.41238 -0.0043456681 -0.00703324 -0.0012744641 -0.0047293003 -380.41238 0 35100 -380.41238 -380.41238 -0.006218263 -0.0068855852 -0.0032113648 -0.008557839 -380.41238 0 35200 -380.41238 -380.41238 -0.0044927373 -0.0043936672 -0.0045844048 -0.0045001399 -380.41238 0 35300 -380.41238 -380.41238 -5.7743432e-08 9.3695138e-08 -1.402435e-07 -1.2668193e-07 -380.41238 0 35400 -380.41238 -380.41238 -1.0143184e-08 -9.9699138e-09 -8.3725292e-09 -1.2087109e-08 -380.41238 0 35430 -380.41238 -380.41238 -1.1504307e-08 1.5550536e-08 -2.339479e-08 -2.6668665e-08 -380.41238 0 Loop time of 0.636523 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.412381076 -380.41238276 -380.41238276 Force two-norm initial, final = 0.0235777 3.64402e-11 Force max component initial, final = 0.016802 2.32949e-11 Final line search alpha, max atom move = 1 2.32949e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55627 | 0.55627 | 0.55627 | 0.0 | 87.39 Neigh | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.17 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 2.83 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.0604 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 35430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35430 -380.41071 -380.41071 -0.32229881 -12.69471 -1.9818755 13.709689 -380.41071 0 35500 -380.41071 -380.41071 -0.76184555 0.27709644 -0.38661977 -2.1760133 -380.41071 0 35600 -380.41071 -380.41071 0.04483108 0.0025875217 0.052612513 0.079293205 -380.41071 0 35628 -380.41071 -380.41071 -0.096574804 -0.088366452 -0.083261699 -0.11809626 -380.41071 0 Loop time of 0.218421 on 1 procs for 198 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 = -380.410709217 -380.410710369 -380.410710369 Force two-norm initial, final = 0.0165841 0.000148504 Force max component initial, final = 0.0119755 0.000103157 Final line search alpha, max atom move = 1 0.000103157 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18955 | 0.18955 | 0.18955 | 0.0 | 86.78 Neigh | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.98 Comm | 0.0062771 | 0.0062771 | 0.0062771 | 0.0 | 2.87 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.09 Other | | 0.0202 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 35628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35628 -380.40977 -380.40977 -0.94363455 -6.2290578 -5.1242847 8.5224389 -380.40977 0 35700 -380.40978 -380.40978 -1.0849353 -1.3131115 -0.81902773 -1.1226667 -380.40978 0 35800 -380.40978 -380.40978 0.0068223333 0.010580282 0.0011746991 0.0087120184 -380.40978 0 35900 -380.40978 -380.40978 0.0025547346 0.00053433787 0.0033995925 0.0037302735 -380.40978 0 36000 -380.40978 -380.40978 -0.00032866478 -0.00034567065 -0.00034353233 -0.00029679136 -380.40978 0 36100 -380.40978 -380.40978 9.2247777e-09 1.1950432e-07 1.4223432e-08 -1.0605342e-07 -380.40978 0 36200 -380.40978 -380.40978 1.5081352e-08 1.7687433e-08 -1.440308e-08 4.1959704e-08 -380.40978 0 36210 -380.40978 -380.40978 4.5462896e-09 2.3079881e-08 -1.2399704e-08 2.9586914e-09 -380.40978 0 Loop time of 0.641629 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409774972 -380.409775833 -380.409775833 Force two-norm initial, final = 0.0104941 2.34588e-11 Force max component initial, final = 0.0074444 2.01605e-11 Final line search alpha, max atom move = 1 2.01605e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56257 | 0.56257 | 0.56257 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 2.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.11 Other | | 0.06028 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 36210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36210 -380.40958 -380.40958 -1.4209787 0.41199774 -8.1157156 3.4407819 -380.40958 0 36300 -380.40958 -380.40958 0.013159211 -0.05195732 0.044613432 0.04682152 -380.40958 0 36400 -380.40958 -380.40958 0.00017853712 -0.00049028584 -0.00075682169 0.0017827189 -380.40958 0 36500 -380.40958 -380.40958 0.0004354217 0.00048761024 0.00060665243 0.00021200244 -380.40958 0 36600 -380.40958 -380.40958 -1.813494e-05 -1.8268717e-05 -1.8328914e-05 -1.780719e-05 -380.40958 0 36696 -380.40958 -380.40958 2.1166412e-09 -2.4352519e-11 1.3376141e-09 5.0366619e-09 -380.40958 0 Loop time of 0.520967 on 1 procs for 486 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 = -380.409578796 -380.40957964 -380.40957964 Force two-norm initial, final = 0.00810018 7.07979e-12 Force max component initial, final = 0.00708913 4.39954e-12 Final line search alpha, max atom move = 1 4.39954e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45634 | 0.45634 | 0.45634 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 2.84 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.10 Other | | 0.04922 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 36696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36696 -380.41012 -380.41012 -2.0412594 6.9486504 -11.205874 -1.8665543 -380.41012 0 36700 -380.41012 -380.41012 -18.207318 -23.108331 -13.251836 -18.261788 -380.41012 0 36800 -380.41012 -380.41012 -0.036550896 0.076006903 -0.075642505 -0.11001709 -380.41012 0 36900 -380.41012 -380.41012 -0.0028853738 0.00096629244 -0.012141565 0.0025191512 -380.41012 0 37000 -380.41012 -380.41012 -0.0034356605 -0.0048505922 -0.00203479 -0.0034215992 -380.41012 0 37100 -380.41012 -380.41012 -1.105448e-05 -1.2723364e-05 -3.0598576e-05 1.0158501e-05 -380.41012 0 37200 -380.41012 -380.41012 -1.1779288e-09 -3.3484084e-08 -1.174967e-07 1.47447e-07 -380.41012 0 37258 -380.41012 -380.41012 -3.3611935e-09 3.3038558e-09 -6.7799938e-09 -6.6074425e-09 -380.41012 0 Loop time of 0.601908 on 1 procs for 562 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 = -380.410116762 -380.410117852 -380.410117852 Force two-norm initial, final = 0.012016 1.22429e-11 Force max component initial, final = 0.00978839 5.92238e-12 Final line search alpha, max atom move = 1 5.92238e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52825 | 0.52825 | 0.52825 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 2.79 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.05621 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 37258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37258 -380.41138 -380.41138 -2.7031883 13.452208 -14.304597 -7.2571761 -380.41138 0 37300 -380.41138 -380.41138 0.37859638 0.56795965 -0.24223221 0.81006171 -380.41138 0 37400 -380.41138 -380.41138 0.13790723 0.44236056 0.21203088 -0.24066975 -380.41138 0 37500 -380.41138 -380.41138 -0.0031290605 -0.0031943988 -0.0035563389 -0.0026364439 -380.41138 0 37600 -380.41138 -380.41138 0.00012447155 9.1840663e-05 0.00016264933 0.00011892466 -380.41138 0 37700 -380.41138 -380.41138 -7.7158666e-10 -7.3531841e-07 6.073624e-07 1.2564125e-07 -380.41138 0 37726 -380.41138 -380.41138 3.4946576e-08 2.278218e-07 -3.2105115e-07 1.9806907e-07 -380.41138 0 Loop time of 0.496859 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411380579 -380.411382188 -380.411382188 Force two-norm initial, final = 0.0186562 3.90145e-10 Force max component initial, final = 0.0124951 2.8044e-10 Final line search alpha, max atom move = 1 2.8044e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43564 | 0.43564 | 0.43564 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 2.81 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.04667 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 37726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37726 -380.41336 -380.41336 -3.4054158 19.899727 -17.409357 -12.706617 -380.41336 0 37800 -380.41336 -380.41336 -1.7343122 -1.2817463 -0.65758657 -3.2636037 -380.41336 0 37900 -380.41336 -380.41336 -0.42205495 0.010464047 -0.23531428 -1.0413146 -380.41336 0 38000 -380.41336 -380.41336 -0.62571028 -0.55180833 -0.85579453 -0.46952799 -380.41336 0 38100 -380.41336 -380.41336 0.012302798 0.083518509 0.12159394 -0.16820405 -380.41336 0 38176 -380.41336 -380.41336 2.0508799e-06 -0.00027975284 0.00029549254 -9.5870535e-06 -380.41336 0 Loop time of 0.466647 on 1 procs for 450 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 = -380.413357737 -380.41336013 -380.41336013 Force two-norm initial, final = 0.0260097 3.66563e-07 Force max component initial, final = 0.0173824 2.58113e-07 Final line search alpha, max atom move = 1 2.58113e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40806 | 0.40806 | 0.40806 | 0.0 | 87.45 Neigh | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.29 Comm | 0.013285 | 0.013285 | 0.013285 | 0.0 | 2.85 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.10 Other | | 0.04342 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 38176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38176 -380.41603 -380.41603 -4.1520063 26.259614 -20.523726 -18.191907 -380.41603 0 38200 -380.41603 -380.41603 -0.1677427 -0.13623847 -0.15892539 -0.20806425 -380.41603 0 38300 -380.41604 -380.41604 -0.22036035 0.13519246 -0.47283323 -0.32344028 -380.41604 0 38400 -380.41604 -380.41604 0.00031260936 -0.0074657934 0.0034891781 0.0049144434 -380.41604 0 38500 -380.41604 -380.41604 3.0243508e-05 4.4087738e-05 3.9704548e-05 6.9382392e-06 -380.41604 0 38600 -380.41604 -380.41604 -1.258536e-08 -1.369251e-08 3.0849774e-09 -2.7148546e-08 -380.41604 0 38700 -380.41604 -380.41604 1.2203852e-08 1.8984178e-08 6.5567976e-09 1.1070581e-08 -380.41604 0 38739 -380.41604 -380.41604 -1.8783196e-09 -5.423474e-09 -5.0072955e-09 4.7958107e-09 -380.41604 0 Loop time of 0.605565 on 1 procs for 563 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 = -380.416031651 -380.416035085 -380.416035085 Force two-norm initial, final = 0.0335818 7.91597e-12 Force max component initial, final = 0.0229376 4.73726e-12 Final line search alpha, max atom move = 1 4.73726e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53011 | 0.53011 | 0.53011 | 0.0 | 87.54 Neigh | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.13 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 2.82 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.05681 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 38739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38739 -380.41938 -380.41938 -4.9466912 32.493597 -23.643946 -23.689724 -380.41938 0 38800 -380.41939 -380.41939 0.39237803 -0.14541323 0.44866994 0.87387738 -380.41939 0 38900 -380.41939 -380.41939 0.53436926 0.11056119 1.6328788 -0.14033224 -380.41939 0 39000 -380.41939 -380.41939 0.43645756 -0.01979636 0.77379459 0.55537445 -380.41939 0 39100 -380.41939 -380.41939 0.0027377139 0.045355307 0.025544003 -0.062686169 -380.41939 0 39200 -380.41939 -380.41939 -0.0013370639 -0.0018437766 -0.001982006 -0.00018540923 -380.41939 0 39300 -380.41939 -380.41939 -2.3074446e-05 -3.7944948e-05 -2.1298391e-06 -2.9148552e-05 -380.41939 0 39400 -380.41939 -380.41939 -1.46926e-07 -1.78077e-06 2.3940576e-06 -1.0540656e-06 -380.41939 0 39500 -380.41939 -380.41939 -1.9994619e-07 -3.6295164e-08 -2.9684494e-07 -2.6669846e-07 -380.41939 0 39559 -380.41939 -380.41939 -3.8744545e-09 2.1288009e-09 -5.0449655e-09 -8.7071989e-09 -380.41939 0 Loop time of 0.909971 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419381854 -380.419386568 -380.419386568 Force two-norm initial, final = 0.0411976 9.15289e-12 Force max component initial, final = 0.0283828 7.6057e-12 Final line search alpha, max atom move = 1 7.6057e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79588 | 0.79588 | 0.79588 | 0.0 | 87.46 Neigh | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.14 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 2.83 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.08595 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 39559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39559 -380.42338 -380.42338 -5.797524 38.55025 -26.764195 -29.178627 -380.42338 0 39600 -380.42339 -380.42339 0.54528186 0.11473576 0.81908526 0.70202455 -380.42339 0 39700 -380.42339 -380.42339 0.063916873 0.12777953 0.11243165 -0.048460552 -380.42339 0 39800 -380.42339 -380.42339 3.5861083e-06 2.1995078e-06 1.6782135e-05 -8.2233184e-06 -380.42339 0 39900 -380.42339 -380.42339 -4.6332577e-08 1.9190732e-07 -2.2326803e-07 -1.0763702e-07 -380.42339 0 39901 -380.42339 -380.42339 1.021121e-07 1.0919654e-07 7.7700091e-08 1.1943967e-07 -380.42339 0 Loop time of 0.368614 on 1 procs for 342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423384215 -380.423390428 -380.423390428 Force two-norm initial, final = 0.0487591 1.78323e-10 Force max component initial, final = 0.0336729 1.04329e-10 Final line search alpha, max atom move = 1 1.04329e-10 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32211 | 0.32211 | 0.32211 | 0.0 | 87.38 Neigh | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.36 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.09 Other | | 0.03433 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 39901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39901 -380.42801 -380.42801 -6.7185965 44.365861 -29.881644 -34.640007 -380.42801 0 40000 -380.42802 -380.42802 -0.0041901344 0.17741971 -0.07410054 -0.11588957 -380.42802 0 40100 -380.42802 -380.42802 -0.05159533 -0.10970268 -0.15536102 0.11027771 -380.42802 0 40200 -380.42802 -380.42802 0.0035399479 0.0048219601 0.0023256864 0.0034721973 -380.42802 0 40300 -380.42802 -380.42802 5.6878057e-08 2.8465687e-06 -2.9958165e-06 3.198819e-07 -380.42802 0 40400 -380.42802 -380.42802 2.6362509e-08 1.4752018e-08 2.6994399e-08 3.7341111e-08 -380.42802 0 40440 -380.42802 -380.42802 -4.496913e-09 -9.4912726e-09 1.9726063e-09 -5.9720728e-09 -380.42802 0 Loop time of 0.582839 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.428011211 -380.428019116 -380.428019116 Force two-norm initial, final = 0.056193 1.10346e-11 Force max component initial, final = 0.0387524 8.29005e-12 Final line search alpha, max atom move = 1 8.29005e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50909 | 0.50909 | 0.50909 | 0.0 | 87.35 Neigh | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.29 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 2.84 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.0548 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 40440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40440 -380.43323 -380.43323 -7.7315651 49.861489 -32.996143 -40.060042 -380.43323 0 40500 -380.43324 -380.43324 0.24507238 0.27730038 -0.3430541 0.80097085 -380.43324 0 40600 -380.43324 -380.43324 0.0055900792 0.099296755 0.53043982 -0.61296633 -380.43324 0 40700 -380.43324 -380.43324 0.0025042629 0.019031201 -0.027526339 0.016007926 -380.43324 0 40800 -380.43324 -380.43324 -0.001728618 -0.0015030386 -0.0018233249 -0.0018594904 -380.43324 0 40900 -380.43324 -380.43324 -8.1246924e-08 -1.0916478e-05 8.6794767e-06 1.9932607e-06 -380.43324 0 40978 -380.43324 -380.43324 -1.4113242e-09 -8.5282211e-09 6.4268463e-09 -2.1325978e-09 -380.43324 0 Loop time of 0.586604 on 1 procs for 538 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 = -380.433232247 -380.433242011 -380.433242011 Force two-norm initial, final = 0.0634327 1.17226e-11 Force max component initial, final = 0.0435522 7.44877e-12 Final line search alpha, max atom move = 1 7.44877e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51179 | 0.51179 | 0.51179 | 0.0 | 87.25 Neigh | 0.0025699 | 0.0025699 | 0.0025699 | 0.0 | 0.44 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 2.83 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.10 Other | | 0.05494 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 40978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40978 -380.43901 -380.43901 -8.8678228 54.940541 -36.111749 -45.432261 -380.43901 0 41000 -380.43902 -380.43902 2.9095645 2.593891 -0.22078148 6.3555839 -380.43902 0 41100 -380.43903 -380.43903 -0.3469401 -0.19243457 -1.2862322 0.43784646 -380.43903 0 41200 -380.43903 -380.43903 -0.049966879 -0.0064098453 -0.047735939 -0.095754854 -380.43903 0 41261 -380.43903 -380.43903 -0.0012329194 -0.00036362196 -0.00092710206 -0.0024080342 -380.43903 0 Loop time of 0.326034 on 1 procs for 283 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 = -380.439014034 -380.439025797 -380.439025797 Force two-norm initial, final = 0.0704133 3.12447e-06 Force max component initial, final = 0.0479881 2.10334e-06 Final line search alpha, max atom move = 1 2.10334e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2815 | 0.2815 | 0.2815 | 0.0 | 86.34 Neigh | 0.0041187 | 0.0041187 | 0.0041187 | 0.0 | 1.26 Comm | 0.0094194 | 0.0094194 | 0.0094194 | 0.0 | 2.89 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.10 Other | | 0.0306 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 41261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41261 -380.44532 -380.44532 -10.166916 59.488467 -39.233778 -50.755436 -380.44532 0 41300 -380.44533 -380.44533 -7.3343739 -8.6880945 -7.1750121 -6.140015 -380.44533 0 41400 -380.44533 -380.44533 0.037361434 -1.3135301 -0.080225744 1.5058401 -380.44533 0 41500 -380.44533 -380.44533 -1.0132687 -0.46379322 -1.2053985 -1.3706143 -380.44533 0 41600 -380.44533 -380.44533 0.043724636 0.088574834 0.37879469 -0.33619562 -380.44533 0 41700 -380.44533 -380.44533 -0.0032555833 -0.0032827477 -0.0072652865 0.00078128432 -380.44533 0 41800 -380.44533 -380.44533 -2.9232594e-06 1.2064779e-06 9.1995133e-07 -1.0896207e-05 -380.44533 0 41900 -380.44533 -380.44533 -9.9535201e-07 -1.1091734e-06 -7.9992022e-07 -1.0769624e-06 -380.44533 0 42000 -380.44533 -380.44533 1.6746287e-08 1.0355825e-08 1.8712209e-08 2.1170826e-08 -380.44533 0 42100 -380.44533 -380.44533 -8.2917668e-11 2.6614048e-09 -1.5487418e-09 -1.3614159e-09 -380.44533 0 42180 -380.44533 -380.44533 -1.1086319e-09 -1.5903482e-09 -1.7330318e-09 -2.5157457e-12 -380.44533 0 Loop time of 0.999522 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.445321037 -380.445334914 -380.445334914 Force two-norm initial, final = 0.0770684 2.50942e-12 Force max component initial, final = 0.0519598 1.51371e-12 Final line search alpha, max atom move = 1 1.51371e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87239 | 0.87239 | 0.87239 | 0.0 | 87.28 Neigh | 0.0033166 | 0.0033166 | 0.0033166 | 0.0 | 0.33 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 2.84 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.09435 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 42180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42180 -380.45212 -380.45212 -11.672205 63.372917 -42.365853 -56.023678 -380.45212 0 42200 -380.45213 -380.45213 2.5933639 2.8200781 0.85290287 4.1071107 -380.45213 0 42300 -380.45213 -380.45213 0.57826761 -0.57176614 0.66936859 1.6372004 -380.45213 0 42400 -380.45213 -380.45213 -0.61356304 -1.2793084 -1.0402929 0.47891209 -380.45213 0 42500 -380.45213 -380.45213 -0.17304744 -0.18462251 0.20002677 -0.53454657 -380.45213 0 42600 -380.45213 -380.45213 0.029494406 -0.0026706267 0.053432372 0.037721473 -380.45213 0 42700 -380.45213 -380.45213 3.9680709e-07 7.6516542e-06 7.1276324e-06 -1.3588865e-05 -380.45213 0 42800 -380.45213 -380.45213 5.639401e-08 1.0559954e-06 1.7906137e-06 -2.677427e-06 -380.45213 0 42900 -380.45213 -380.45213 -4.4765241e-10 2.3528837e-08 -1.8364818e-08 -6.506976e-09 -380.45213 0 42928 -380.45213 -380.45213 -2.0847125e-08 -2.9828371e-08 -2.3374975e-08 -9.3380293e-09 -380.45213 0 Loop time of 0.776475 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452115993 -380.452132077 -380.452132077 Force two-norm initial, final = 0.0833244 3.448e-11 Force max component initial, final = 0.0553519 2.60515e-11 Final line search alpha, max atom move = 1 2.60515e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67975 | 0.67975 | 0.67975 | 0.0 | 87.54 Neigh | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.25 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.07184 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 42928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42928 -380.45936 -380.45936 -13.44431 66.438967 -45.519816 -61.25208 -380.45936 0 43000 -380.45938 -380.45938 0.063825141 -0.1073719 -0.76916347 1.0680108 -380.45938 0 43100 -380.45938 -380.45938 -0.029445043 -0.011699484 -0.00057456002 -0.076061084 -380.45938 0 43200 -380.45938 -380.45938 -2.5561194e-05 -0.00049387984 -4.6848893e-05 0.00046404516 -380.45938 0 43300 -380.45938 -380.45938 2.2672847e-06 -5.684269e-05 -6.6897447e-06 7.0334289e-05 -380.45938 0 43400 -380.45938 -380.45938 2.1463855e-08 2.2441467e-08 2.4476069e-08 1.7474029e-08 -380.45938 0 43497 -380.45938 -380.45938 3.609976e-09 2.6626867e-09 4.191248e-09 3.9759933e-09 -380.45938 0 Loop time of 0.61015 on 1 procs for 569 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.459360518 -380.459378881 -380.459378881 Force two-norm initial, final = 0.0891171 9.28494e-12 Force max component initial, final = 0.058029 3.66073e-12 Final line search alpha, max atom move = 1 3.66073e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53237 | 0.53237 | 0.53237 | 0.0 | 87.25 Neigh | 0.003768 | 0.003768 | 0.003768 | 0.0 | 0.62 Comm | 0.017167 | 0.017167 | 0.017167 | 0.0 | 2.81 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.05607 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 43497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43497 -380.46702 -380.46702 -15.550197 68.510555 -48.707377 -66.453771 -380.46702 0 43500 -380.46702 -380.46702 0.46647804 -8.352724 13.425462 -3.6733034 -380.46702 0 43600 -380.46704 -380.46704 -1.0145138 -1.8345406 -0.4504879 -0.75851285 -380.46704 0 43700 -380.46704 -380.46704 -0.12571125 0.07000995 -0.2122787 -0.23486499 -380.46704 0 43800 -380.46704 -380.46704 -0.55422819 -0.6633722 -0.83838652 -0.16092583 -380.46704 0 43900 -380.46704 -380.46704 -0.00032498452 0.0015814522 7.3071078e-05 -0.0026294769 -380.46704 0 44000 -380.46704 -380.46704 -2.0710832e-05 -5.1193207e-05 -5.4519271e-05 4.3579983e-05 -380.46704 0 44100 -380.46704 -380.46704 4.9215302e-06 5.5642619e-06 5.3325257e-06 3.867803e-06 -380.46704 0 44200 -380.46704 -380.46704 4.2486267e-09 -4.3482408e-08 1.8996188e-08 3.72321e-08 -380.46704 0 44207 -380.46704 -380.46704 -2.5143459e-09 1.5567357e-08 -1.6760043e-08 -6.3503514e-09 -380.46704 0 Loop time of 0.768675 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.467015797 -380.467036497 -380.467036497 Force two-norm initial, final = 0.0943821 6.18486e-11 Force max component initial, final = 0.0598374 1.46384e-11 Final line search alpha, max atom move = 1 1.46384e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66963 | 0.66963 | 0.66963 | 0.0 | 87.12 Neigh | 0.0058219 | 0.0058219 | 0.0058219 | 0.0 | 0.76 Comm | 0.021412 | 0.021412 | 0.021412 | 0.0 | 2.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.07086 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44207 -380.47504 -380.47504 -18.069475 69.387962 -51.944416 -71.651972 -380.47504 0 44300 -380.47507 -380.47507 0.0745447 0.2398409 -1.0397827 1.0235759 -380.47507 0 44400 -380.47507 -380.47507 0.01409607 -0.37293193 0.020240282 0.39497986 -380.47507 0 44500 -380.47507 -380.47507 0.0034899452 0.053201085 0.08478513 -0.12751638 -380.47507 0 44600 -380.47507 -380.47507 0.0031437805 0.00051554908 0.0063659149 0.0025498774 -380.47507 0 44602 -380.47507 -380.47507 0.0021736614 0.0011880658 0.0011189404 0.0042139779 -380.47507 0 Loop time of 0.399334 on 1 procs for 395 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 = -380.475043367 -380.475066458 -380.475066458 Force two-norm initial, final = 0.0990689 6.69763e-06 Force max component initial, final = 0.06258 3.68052e-06 Final line search alpha, max atom move = 1 3.68052e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34569 | 0.34569 | 0.34569 | 0.0 | 86.57 Neigh | 0.0056167 | 0.0056167 | 0.0056167 | 0.0 | 1.41 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.09 Other | | 0.0361 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44602 -380.48341 -380.48341 -21.091713 68.847965 -55.249115 -76.873989 -380.48341 0 44700 -380.48343 -380.48343 0.55953558 2.6128821 0.32742955 -1.2617049 -380.48343 0 44800 -380.48343 -380.48343 -2.3338495 -1.5258966 -2.1497075 -3.3259443 -380.48343 0 44900 -380.48343 -380.48343 0.055196441 0.15738811 0.31984457 -0.31164335 -380.48343 0 45000 -380.48343 -380.48343 0.12697155 0.10470292 0.14213919 0.13407254 -380.48343 0 45100 -380.48343 -380.48343 0.00081280807 0.00055625385 0.0011712125 0.00071095784 -380.48343 0 45200 -380.48343 -380.48343 1.7201318e-06 3.2889567e-06 9.3259594e-07 9.3884271e-07 -380.48343 0 45300 -380.48343 -380.48343 -7.7386274e-09 1.6273674e-07 -5.5393225e-08 -1.3055939e-07 -380.48343 0 45400 -380.48343 -380.48343 -7.453624e-10 -2.8214128e-10 6.3002598e-10 -2.5839719e-09 -380.48343 0 45446 -380.48343 -380.48343 -3.3178189e-09 2.0716159e-09 -4.9665886e-09 -7.0584841e-09 -380.48343 0 Loop time of 0.932685 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.483406011 -380.483431561 -380.483431561 Force two-norm initial, final = 0.103147 7.88683e-12 Force max component initial, final = 0.0671395 6.16482e-12 Final line search alpha, max atom move = 1 6.16482e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81237 | 0.81237 | 0.81237 | 0.0 | 87.10 Neigh | 0.0052826 | 0.0052826 | 0.0052826 | 0.0 | 0.57 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 2.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.08755 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45446 -380.49207 -380.49207 -24.728604 66.635714 -58.649499 -82.172027 -380.49207 0 45500 -380.49209 -380.49209 -0.37787679 0.62545438 -4.2180965 2.4590118 -380.49209 0 45600 -380.4921 -380.4921 0.63282929 0.76454558 0.41125972 0.72268256 -380.4921 0 45700 -380.4921 -380.4921 0.005831424 0.015772088 0.038523244 -0.03680106 -380.4921 0 45770 -380.4921 -380.4921 0.00083700183 -0.0013844171 0.0021071044 0.0017883182 -380.4921 0 Loop time of 0.373467 on 1 procs for 324 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 = -380.492068821 -380.492096886 -380.492096886 Force two-norm initial, final = 0.106632 2.79872e-06 Force max component initial, final = 0.0717651 1.84025e-06 Final line search alpha, max atom move = 1 1.84025e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32206 | 0.32206 | 0.32206 | 0.0 | 86.24 Neigh | 0.0060241 | 0.0060241 | 0.0060241 | 0.0 | 1.61 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 2.82 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.09 Other | | 0.03442 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45770 -380.501 -380.501 -29.081886 62.477737 -62.167637 -87.555758 -380.501 0 45800 -380.50103 -380.50103 5.678659 5.848618 7.9321511 3.255208 -380.50103 0 45900 -380.50103 -380.50103 -0.085875846 0.29135132 -0.62406962 0.075090762 -380.50103 0 46000 -380.50103 -380.50103 -0.0016169294 -0.0063327781 -0.022550901 0.024032891 -380.50103 0 46100 -380.50103 -380.50103 -0.00014567885 -0.0016120594 -0.00030639355 0.0014814164 -380.50103 0 46200 -380.50103 -380.50103 -4.512595e-06 -3.2974122e-08 -8.1722646e-06 -5.3325464e-06 -380.50103 0 46258 -380.50103 -380.50103 -2.9827813e-08 2.8108047e-08 -1.3866795e-07 2.1076467e-08 -380.50103 0 Loop time of 0.518986 on 1 procs for 488 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 = -380.501000249 -380.501030946 -380.501030946 Force two-norm initial, final = 0.109574 1.28949e-10 Force max component initial, final = 0.0764652 1.21103e-10 Final line search alpha, max atom move = 1 1.21103e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44737 | 0.44737 | 0.44737 | 0.0 | 86.20 Neigh | 0.0086269 | 0.0086269 | 0.0086269 | 0.0 | 1.66 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 2.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04744 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46258 -380.51017 -380.51017 -34.241363 56.086906 -65.833945 -92.97705 -380.51017 0 46300 -380.5102 -380.5102 -5.1836812 -6.3171719 -2.3695309 -6.8643408 -380.5102 0 46400 -380.51021 -380.51021 -1.5461912 -0.48914215 -2.4281884 -1.7212432 -380.51021 0 46500 -380.51021 -380.51021 0.18990826 0.90299873 -0.13431365 -0.19896029 -380.51021 0 46600 -380.51021 -380.51021 0.01140174 -0.00083333697 0.0094425179 0.025596039 -380.51021 0 46700 -380.51021 -380.51021 -2.1671779e-08 1.0030899e-08 -2.3553783e-07 1.6049159e-07 -380.51021 0 46800 -380.51021 -380.51021 2.720113e-09 2.1539225e-09 6.6641847e-09 -6.5776808e-10 -380.51021 0 46810 -380.51021 -380.51021 7.5576637e-10 3.7895683e-09 1.7150192e-09 -3.2372884e-09 -380.51021 0 Loop time of 0.593006 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510173573 -380.510207015 -380.510207015 Force two-norm initial, final = 0.112073 5.77406e-12 Force max component initial, final = 0.0811976 3.30921e-12 Final line search alpha, max atom move = 1 3.30921e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50985 | 0.50985 | 0.50985 | 0.0 | 85.98 Neigh | 0.011301 | 0.011301 | 0.011301 | 0.0 | 1.91 Comm | 0.01717 | 0.01717 | 0.01717 | 0.0 | 2.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.05399 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 46810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46810 -380.51957 -380.51957 -40.326092 47.126788 -69.674182 -98.430883 -380.51957 0 46900 -380.5196 -380.5196 2.4001945 2.3348403 3.9331706 0.93257254 -380.5196 0 47000 -380.5196 -380.5196 0.34418641 -1.2648342 0.45743437 1.8399591 -380.5196 0 47100 -380.5196 -380.5196 -0.93081369 -1.1052713 -0.0068553356 -1.6803144 -380.5196 0 47200 -380.5196 -380.5196 -0.063804611 0.49399322 -0.45536866 -0.2300384 -380.5196 0 47287 -380.5196 -380.5196 0.0051269635 0.0058365342 0.0039249811 0.0056193751 -380.5196 0 Loop time of 0.549521 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.519568316 -380.519604662 -380.519604662 Force two-norm initial, final = 0.114364 8.39501e-06 Force max component initial, final = 0.085958 5.09656e-06 Final line search alpha, max atom move = 1 5.09656e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47669 | 0.47669 | 0.47669 | 0.0 | 86.75 Neigh | 0.0051458 | 0.0051458 | 0.0051458 | 0.0 | 0.94 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 2.83 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.05148 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 47287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47287 -380.52917 -380.52917 -47.074118 36.154756 -73.637671 -103.73944 -380.52917 0 47300 -380.5292 -380.5292 37.842409 19.307067 58.193053 36.027109 -380.5292 0 47400 -380.52921 -380.52921 -0.16238912 -0.072554887 -0.27793784 -0.13667464 -380.52921 0 47500 -380.52921 -380.52921 0.022002974 -0.037472877 0.015862751 0.087619049 -380.52921 0 47600 -380.52921 -380.52921 -0.00098201375 -0.011518192 0.0060228095 0.0025493416 -380.52921 0 47646 -380.52921 -380.52921 -0.0082878466 -0.0061183013 -0.0081003475 -0.010644891 -380.52921 0 Loop time of 0.418307 on 1 procs for 359 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 = -380.52917104 -380.529210298 -380.529210298 Force two-norm initial, final = 0.116908 1.29985e-05 Force max component initial, final = 0.0905908 9.29579e-06 Final line search alpha, max atom move = 1 9.29579e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35939 | 0.35939 | 0.35939 | 0.0 | 85.91 Neigh | 0.0073707 | 0.0073707 | 0.0073707 | 0.0 | 1.76 Comm | 0.012042 | 0.012042 | 0.012042 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.09 Other | | 0.03904 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47646 -380.53897 -380.53897 -53.555548 25.221036 -77.542007 -108.34567 -380.53897 0 47700 -380.53901 -380.53901 21.539417 24.128902 23.391506 17.097843 -380.53901 0 47800 -380.53901 -380.53901 0.1049086 0.080087899 0.12700723 0.10763068 -380.53901 0 47900 -380.53901 -380.53901 0.00099437761 0.0011885587 -0.0052013267 0.0069959008 -380.53901 0 48000 -380.53901 -380.53901 -1.1162938e-08 3.0884399e-07 -1.973264e-07 -1.450064e-07 -380.53901 0 48100 -380.53901 -380.53901 -7.5409016e-09 9.8784077e-08 -8.4496524e-08 -3.6910258e-08 -380.53901 0 48200 -380.53901 -380.53901 3.8935591e-11 1.0008551e-09 -3.856987e-10 -4.9834964e-10 -380.53901 0 48231 -380.53901 -380.53901 -7.6989473e-10 -2.0611865e-09 1.2418649e-10 -3.7268423e-10 -380.53901 0 Loop time of 0.639786 on 1 procs for 585 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 = -380.538969731 -380.539011345 -380.539011345 Force two-norm initial, final = 0.119916 2.53472e-12 Force max component initial, final = 0.0946097 1.79974e-12 Final line search alpha, max atom move = 1 1.79974e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54747 | 0.54747 | 0.54747 | 0.0 | 85.57 Neigh | 0.01535 | 0.01535 | 0.01535 | 0.0 | 2.40 Comm | 0.018446 | 0.018446 | 0.018446 | 0.0 | 2.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.05775 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48231 -380.54895 -380.54895 -59.719892 14.378543 -81.35142 -112.1868 -380.54895 0 48300 -380.54899 -380.54899 0.15572325 0.88438582 0.033142468 -0.45035853 -380.54899 0 48400 -380.54899 -380.54899 0.24097158 0.11346599 0.19970396 0.4097448 -380.54899 0 48500 -380.54899 -380.54899 0.0042838274 -0.028828156 0.024844124 0.016835515 -380.54899 0 48600 -380.54899 -380.54899 3.3111646e-05 -9.6631901e-05 0.00017122751 2.473933e-05 -380.54899 0 48700 -380.54899 -380.54899 2.6259836e-07 1.8806541e-07 3.4498738e-07 2.5474229e-07 -380.54899 0 48800 -380.54899 -380.54899 -1.1145199e-08 -1.3054826e-08 -5.4593404e-08 3.4212633e-08 -380.54899 0 48812 -380.54899 -380.54899 -1.5740688e-09 7.9052757e-09 4.8880883e-09 -1.751557e-08 -380.54899 0 Loop time of 0.648497 on 1 procs for 581 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 = -380.548949247 -380.548992616 -380.548992616 Force two-norm initial, final = 0.123221 1.81355e-11 Force max component initial, final = 0.0979598 1.52944e-11 Final line search alpha, max atom move = 1 1.52944e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5578 | 0.5578 | 0.5578 | 0.0 | 86.01 Neigh | 0.01103 | 0.01103 | 0.01103 | 0.0 | 1.70 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 2.89 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.06019 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48812 -380.55909 -380.55909 -65.742427 3.2991785 -85.15689 -115.36957 -380.55909 0 48900 -380.55914 -380.55914 -0.37220719 -0.27458383 -0.41202335 -0.4300144 -380.55914 0 49000 -380.55914 -380.55914 -0.0075411705 -0.013255813 -0.0080467323 -0.0013209659 -380.55914 0 49100 -380.55914 -380.55914 -0.002645739 -0.0041398049 -0.0016043403 -0.0021930719 -380.55914 0 49200 -380.55914 -380.55914 -2.6379545e-06 -3.6437646e-05 3.1674014e-05 -3.1502309e-06 -380.55914 0 49228 -380.55914 -380.55914 2.5446812e-07 2.4406623e-07 2.4340006e-07 2.7593808e-07 -380.55914 0 Loop time of 0.439321 on 1 procs for 416 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559092862 -380.559137471 -380.559137471 Force two-norm initial, final = 0.126838 4.61227e-10 Force max component initial, final = 0.100734 2.40933e-10 Final line search alpha, max atom move = 1 2.40933e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37468 | 0.37468 | 0.37468 | 0.0 | 85.29 Neigh | 0.011871 | 0.011871 | 0.011871 | 0.0 | 2.70 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 2.90 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.09 Other | | 0.03952 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49228 -380.56938 -380.56938 -70.836298 -6.3871421 -88.799901 -117.32185 -380.56938 0 49300 -380.56943 -380.56943 1.4520473 1.2839542 1.8496047 1.2225831 -380.56943 0 49400 -380.56943 -380.56943 0.15474012 0.31244745 -0.41515893 0.56693183 -380.56943 0 49500 -380.56943 -380.56943 -0.12881777 0.24137993 -0.22705251 -0.40078072 -380.56943 0 49600 -380.56943 -380.56943 0.098488105 0.52296309 0.17506124 -0.40256001 -380.56943 0 49700 -380.56943 -380.56943 -0.00012007551 -4.1311398e-05 -0.00014080525 -0.00017810989 -380.56943 0 49712 -380.56943 -380.56943 0.00024262292 0.00029884443 0.0003618264 6.7197944e-05 -380.56943 0 Loop time of 0.578188 on 1 procs for 484 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 = -380.569380917 -380.569425743 -380.569425743 Force two-norm initial, final = 0.130184 4.52434e-07 Force max component initial, final = 0.102434 3.15903e-07 Final line search alpha, max atom move = 1 3.15903e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49844 | 0.49844 | 0.49844 | 0.0 | 86.21 Neigh | 0.0078781 | 0.0078781 | 0.0078781 | 0.0 | 1.36 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 2.86 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.05467 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 49712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49712 -380.57978 -380.57978 -74.358944 -13.278641 -92.111507 -117.68668 -380.57978 0 49800 -380.57983 -380.57983 -0.63462784 -0.84813519 -0.84517616 -0.21057216 -380.57983 0 49900 -380.57983 -380.57983 0.13003895 -0.23714013 0.26403645 0.36322054 -380.57983 0 50000 -380.57983 -380.57983 0.040301621 0.12784126 0.19003546 -0.19697186 -380.57983 0 50044 -380.57983 -380.57983 -0.010658841 -0.040954186 -0.0038803386 0.012858002 -380.57983 0 Loop time of 0.358511 on 1 procs for 332 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 = -380.579782562 -380.57982629 -380.57982629 Force two-norm initial, final = 0.132538 6.17301e-05 Force max component initial, final = 0.102747 3.57529e-05 Final line search alpha, max atom move = 1 3.57529e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3089 | 0.3089 | 0.3089 | 0.0 | 86.16 Neigh | 0.0062051 | 0.0062051 | 0.0062051 | 0.0 | 1.73 Comm | 0.01027 | 0.01027 | 0.01027 | 0.0 | 2.86 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.09 Other | | 0.03275 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50044 -380.59026 -380.59026 -76.508319 -17.768787 -95.099548 -116.65662 -380.59026 0 50100 -380.5903 -380.5903 -5.0288583 -3.9397408 -13.631998 2.4851642 -380.5903 0 50200 -380.5903 -380.5903 1.2845403 0.50429491 1.5924437 1.7568824 -380.5903 0 50300 -380.5903 -380.5903 -0.29279616 0.28867229 -0.11911801 -1.0479428 -380.5903 0 50400 -380.5903 -380.5903 1.6069368 1.6135398 1.1434669 2.0638039 -380.5903 0 50500 -380.5903 -380.5903 0.00018910851 0.0015389312 0.001109068 -0.0020806737 -380.5903 0 50600 -380.5903 -380.5903 0.00025148552 0.00023217865 0.0013287775 -0.00080649955 -380.5903 0 50700 -380.5903 -380.5903 1.6331259e-06 6.4559642e-06 -8.4766753e-08 -1.4718197e-06 -380.5903 0 50800 -380.5903 -380.5903 -2.6112246e-09 -5.046914e-08 8.3478684e-08 -4.0843218e-08 -380.5903 0 50889 -380.5903 -380.5903 -9.8805304e-09 -5.9655634e-09 -1.1311253e-08 -1.2364775e-08 -380.5903 0 Loop time of 0.968705 on 1 procs for 845 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 = -380.590255479 -380.590297065 -380.590297065 Force two-norm initial, final = 0.133777 1.57355e-11 Force max component initial, final = 0.101843 1.07944e-11 Final line search alpha, max atom move = 1 1.07944e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84493 | 0.84493 | 0.84493 | 0.0 | 87.22 Neigh | 0.0050211 | 0.0050211 | 0.0050211 | 0.0 | 0.52 Comm | 0.027378 | 0.027378 | 0.027378 | 0.0 | 2.83 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.10 Other | | 0.09027 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 50889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50889 -380.60075 -380.60075 -77.428395 -20.08606 -97.778981 -114.42014 -380.60075 0 50900 -380.60078 -380.60078 -39.219349 -19.624145 -50.953577 -47.080326 -380.60078 0 51000 -380.60079 -380.60079 0.01410719 -0.093975214 -0.24370472 0.38000151 -380.60079 0 51100 -380.60079 -380.60079 -0.0020503576 -0.04201019 0.017030285 0.018828832 -380.60079 0 51200 -380.60079 -380.60079 9.974502e-05 -0.00028006199 0.00015755093 0.00042174612 -380.60079 0 51300 -380.60079 -380.60079 -5.0032417e-08 -2.2411316e-08 -1.162766e-07 -1.1409337e-08 -380.60079 0 51336 -380.60079 -380.60079 1.9570193e-07 9.9023984e-08 2.3344081e-07 2.54641e-07 -380.60079 0 Loop time of 0.493349 on 1 procs for 447 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 = -380.600748915 -380.600787638 -380.600787638 Force two-norm initial, final = 0.133923 3.27801e-10 Force max component initial, final = 0.0998847 2.22289e-10 Final line search alpha, max atom move = 1 2.22289e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 86.16 Neigh | 0.0085735 | 0.0085735 | 0.0085735 | 0.0 | 1.74 Comm | 0.014149 | 0.014149 | 0.014149 | 0.0 | 2.87 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04496 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51336 -380.61121 -380.61121 -77.217586 -20.532932 -100.15228 -110.96755 -380.61121 0 51400 -380.61124 -380.61124 1.3689206 1.1078701 2.2468446 0.75204716 -380.61124 0 51500 -380.61124 -380.61124 1.1165644 0.54247302 1.4119592 1.3952609 -380.61124 0 51600 -380.61124 -380.61124 0.44447087 0.72170082 0.15559493 0.45611687 -380.61124 0 51700 -380.61124 -380.61124 -0.00072303458 -0.00754597 0.005059875 0.00031699126 -380.61124 0 51800 -380.61124 -380.61124 -0.00036508254 -0.00043277252 -0.00027195587 -0.00039051922 -380.61124 0 51900 -380.61124 -380.61124 6.4476403e-08 2.4819282e-08 1.0555066e-07 6.3059264e-08 -380.61124 0 51971 -380.61124 -380.61124 -4.5862442e-09 -2.2708013e-09 -2.8343045e-09 -8.6536269e-09 -380.61124 0 Loop time of 0.683312 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611205485 -380.611240616 -380.611240616 Force two-norm initial, final = 0.132958 1.04783e-11 Force max component initial, final = 0.0968655 7.55376e-12 Final line search alpha, max atom move = 1 7.55376e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59503 | 0.59503 | 0.59503 | 0.0 | 87.08 Neigh | 0.0046086 | 0.0046086 | 0.0046086 | 0.0 | 0.67 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 2.82 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.06352 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51971 -380.62156 -380.62156 -76.073755 -19.414123 -102.20389 -106.60325 -380.62156 0 52000 -380.62159 -380.62159 -1.5434632 -2.0296584 -11.175686 8.5749544 -380.62159 0 52100 -380.62159 -380.62159 1.841494 3.0038976 0.49074312 2.0298412 -380.62159 0 52200 -380.62159 -380.62159 -0.38301226 -0.085917905 -1.0496658 -0.013453084 -380.62159 0 52300 -380.62159 -380.62159 -0.047316986 -0.25637771 0.0095107396 0.10491601 -380.62159 0 52400 -380.62159 -380.62159 -0.0011638008 0.014045652 -0.024755826 0.0072187717 -380.62159 0 52408 -380.62159 -380.62159 -0.0028604663 -0.0016901341 -0.0036881644 -0.0032031004 -380.62159 0 Loop time of 0.492266 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62156222 -380.621593452 -380.621593452 Force two-norm initial, final = 0.131132 4.66862e-06 Force max component initial, final = 0.093051 3.21925e-06 Final line search alpha, max atom move = 1 3.21925e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42816 | 0.42816 | 0.42816 | 0.0 | 86.98 Neigh | 0.0032642 | 0.0032642 | 0.0032642 | 0.0 | 0.66 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 2.84 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.09 Other | | 0.0463 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 52408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52408 -380.63175 -380.63175 -74.214373 -17.073343 -103.93003 -101.63975 -380.63175 0 52500 -380.63178 -380.63178 0.12980415 1.6688508 -0.065422114 -1.2140162 -380.63178 0 52600 -380.63178 -380.63178 -0.99929941 -1.4278885 -0.80624941 -0.76376032 -380.63178 0 52700 -380.63178 -380.63178 0.29890503 0.30839817 0.40016076 0.18815616 -380.63178 0 52800 -380.63178 -380.63178 -0.0034972563 0.051685259 -0.074437002 0.012259974 -380.63178 0 52900 -380.63178 -380.63178 -1.9704617e-05 -4.9407508e-05 2.6375509e-05 -3.6081853e-05 -380.63178 0 53000 -380.63178 -380.63178 1.5737737e-07 1.4041495e-08 4.3394727e-07 2.4143334e-08 -380.63178 0 53099 -380.63178 -380.63178 -5.51564e-09 -7.0897511e-09 -2.3734551e-09 -7.0837139e-09 -380.63178 0 Loop time of 0.754766 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631754029 -380.631781412 -380.631781412 Force two-norm initial, final = 0.128735 1.27817e-11 Force max component initial, final = 0.090713 6.18772e-12 Final line search alpha, max atom move = 1 6.18772e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65963 | 0.65963 | 0.65963 | 0.0 | 87.39 Neigh | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 0.38 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 2.81 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.07026 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 53099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53099 -380.64172 -380.64172 -71.78702 -13.761219 -105.31622 -96.283619 -380.64172 0 53100 -380.64172 -380.64172 16.716606 51.592761 -6.9613483 5.5184044 -380.64172 0 53200 -380.64174 -380.64174 -0.0038439336 -0.029508832 -0.0010203656 0.018997396 -380.64174 0 53300 -380.64174 -380.64174 0.00048725391 0.00065862307 0.0016236364 -0.00082049777 -380.64174 0 53400 -380.64174 -380.64174 -0.00024880704 -0.00030385363 -0.00024007814 -0.00020248935 -380.64174 0 53500 -380.64174 -380.64174 6.2792203e-06 -1.822669e-06 1.4558376e-05 6.1019538e-06 -380.64174 0 53538 -380.64174 -380.64174 3.1748516e-08 2.6207073e-08 2.4978531e-08 4.4059946e-08 -380.64174 0 Loop time of 0.489207 on 1 procs for 439 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 = -380.641716144 -380.641739951 -380.641739951 Force two-norm initial, final = 0.125971 5.94708e-11 Force max component initial, final = 0.0919184 3.8454e-11 Final line search alpha, max atom move = 1 3.8454e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42628 | 0.42628 | 0.42628 | 0.0 | 87.14 Neigh | 0.0037358 | 0.0037358 | 0.0037358 | 0.0 | 0.76 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 2.79 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.10 Other | | 0.04496 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 53538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53538 -380.65139 -380.65139 -68.912441 -9.6747979 -106.37258 -90.689947 -380.65139 0 53600 -380.65141 -380.65141 -0.33191984 3.4169288 -0.056795944 -4.3558924 -380.65141 0 53700 -380.65141 -380.65141 0.71959558 0.69378097 0.76212616 0.70287961 -380.65141 0 53800 -380.65141 -380.65141 -0.048822997 -0.10620107 -0.051179581 0.010911663 -380.65141 0 53900 -380.65141 -380.65141 0.0027811267 0.0095521216 -0.0076980387 0.0064892973 -380.65141 0 54000 -380.65141 -380.65141 1.7769121e-06 1.3877132e-06 2.1762359e-06 1.7667872e-06 -380.65141 0 54100 -380.65141 -380.65141 -9.4878706e-09 -1.2147838e-08 -1.2203714e-08 -4.1120595e-09 -380.65141 0 54167 -380.65141 -380.65141 4.0738527e-09 1.9550493e-09 8.1931099e-09 2.073399e-09 -380.65141 0 Loop time of 0.67767 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.651385817 -380.651406419 -380.651406419 Force two-norm initial, final = 0.123018 7.85601e-12 Force max component initial, final = 0.0928361 7.1505e-12 Final line search alpha, max atom move = 1 7.1505e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5926 | 0.5926 | 0.5926 | 0.0 | 87.45 Neigh | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 0.55 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 2.79 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.06165 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 54167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54167 -380.6607 -380.6607 -65.693932 -4.9946587 -107.09839 -84.988747 -380.6607 0 54200 -380.66072 -380.66072 0.32921662 -1.9356091 6.0506826 -3.1274236 -380.66072 0 54300 -380.66072 -380.66072 0.092525419 0.024398516 0.43767866 -0.18450092 -380.66072 0 54400 -380.66072 -380.66072 -0.0056016791 -0.0059385362 -0.0030457771 -0.0078207241 -380.66072 0 54488 -380.66072 -380.66072 -8.455026e-05 0.00015354055 -4.2187825e-05 -0.00036500351 -380.66072 0 Loop time of 0.354557 on 1 procs for 321 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 = -380.660703346 -380.660721158 -380.660721158 Force two-norm initial, final = 0.120018 3.48978e-07 Force max component initial, final = 0.0934654 3.18534e-07 Final line search alpha, max atom move = 1 3.18534e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30769 | 0.30769 | 0.30769 | 0.0 | 86.78 Neigh | 0.0043273 | 0.0043273 | 0.0043273 | 0.0 | 1.22 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 2.82 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.10 Other | | 0.03212 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 54488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54488 -380.66961 -380.66961 -62.199064 0.15505223 -107.49903 -79.25322 -380.66961 0 54500 -380.66963 -380.66963 15.504022 14.320798 21.218732 10.972537 -380.66963 0 54600 -380.66963 -380.66963 0.75142905 0.73618345 0.41327236 1.1048313 -380.66963 0 54700 -380.66963 -380.66963 0.62071746 0.27777363 1.7579583 -0.17357954 -380.66963 0 54800 -380.66963 -380.66963 0.46372944 0.74551497 0.19190244 0.45377092 -380.66963 0 54900 -380.66963 -380.66963 -0.0046351674 -0.015106313 0.0027804804 -0.0015796698 -380.66963 0 55000 -380.66963 -380.66963 3.9079987e-05 3.1781968e-05 -1.0839509e-05 9.6297503e-05 -380.66963 0 55006 -380.66963 -380.66963 0.00011135696 -0.00030155167 0.00090521192 -0.00026958939 -380.66963 0 Loop time of 0.584429 on 1 procs for 518 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 = -380.669612705 -380.669628132 -380.669628132 Force two-norm initial, final = 0.117073 8.69133e-07 Force max component initial, final = 0.0938111 7.89959e-07 Final line search alpha, max atom move = 1 7.89959e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50489 | 0.50489 | 0.50489 | 0.0 | 86.39 Neigh | 0.0085974 | 0.0085974 | 0.0085974 | 0.0 | 1.47 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 2.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.05378 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 55006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55006 -380.67806 -380.67806 -58.465164 5.6952069 -107.58126 -73.509438 -380.67806 0 55100 -380.67808 -380.67808 -2.5346455 -3.2737364 -1.4252516 -2.9049486 -380.67808 0 55200 -380.67808 -380.67808 0.70101061 0.14873562 0.16132359 1.7929726 -380.67808 0 55300 -380.67808 -380.67808 -0.44398002 -0.31465783 -0.62852528 -0.38875696 -380.67808 0 55400 -380.67808 -380.67808 0.020246526 -0.053096648 -0.0033312359 0.11716746 -380.67808 0 55500 -380.67808 -380.67808 4.1393507e-05 1.7084225e-05 3.819454e-05 6.8901755e-05 -380.67808 0 55600 -380.67808 -380.67808 4.6336066e-07 4.2506736e-07 6.8388682e-07 2.8112779e-07 -380.67808 0 55700 -380.67808 -380.67808 3.4033829e-09 -3.6710822e-09 3.8472076e-09 1.0034023e-08 -380.67808 0 55783 -380.67808 -380.67808 1.4782317e-09 1.9323931e-10 2.5963307e-09 1.645125e-09 -380.67808 0 Loop time of 0.891211 on 1 procs for 777 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 = -380.678061923 -380.678075336 -380.678075336 Force two-norm initial, final = 0.114248 3.7544e-12 Force max component initial, final = 0.0938792 2.26568e-12 Final line search alpha, max atom move = 1 2.26568e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77846 | 0.77846 | 0.77846 | 0.0 | 87.35 Neigh | 0.0046506 | 0.0046506 | 0.0046506 | 0.0 | 0.52 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 2.77 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.09 Other | | 0.08241 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 55783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55783 -380.686 -380.686 -54.516978 11.570125 -107.35798 -67.76308 -380.686 0 55800 -380.68601 -380.68601 -0.76015127 -5.2458187 6.3500854 -3.3847205 -380.68601 0 55900 -380.68601 -380.68601 -0.0034710428 0.083213109 -0.1697859 0.076159659 -380.68601 0 56000 -380.68601 -380.68601 0.00061054853 0.023972875 -0.015048571 -0.0070926587 -380.68601 0 56100 -380.68601 -380.68601 -0.0004006156 -0.0043828898 -0.0020714544 0.0052524975 -380.68601 0 56200 -380.68601 -380.68601 8.1371747e-08 8.1837551e-07 -1.0207331e-06 4.4647282e-07 -380.68601 0 56293 -380.68601 -380.68601 5.4404956e-09 6.7827067e-09 6.2835235e-09 3.2552566e-09 -380.68601 0 Loop time of 0.576364 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.686003277 -380.686014999 -380.686014999 Force two-norm initial, final = 0.111604 1.35807e-11 Force max component initial, final = 0.0936809 5.9182e-12 Final line search alpha, max atom move = 1 5.9182e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50256 | 0.50256 | 0.50256 | 0.0 | 87.20 Neigh | 0.003464 | 0.003464 | 0.003464 | 0.0 | 0.60 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 2.79 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.05362 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56293 -380.69339 -380.69339 -50.368611 17.737131 -106.83828 -62.004682 -380.69339 0 56300 -380.6934 -380.6934 -13.351365 -16.365517 -18.885531 -4.8030458 -380.6934 0 56400 -380.6934 -380.6934 -0.10194679 -0.024287421 0.48664462 -0.76819758 -380.6934 0 56500 -380.6934 -380.6934 0.045491121 0.14429896 0.11133461 -0.1191602 -380.6934 0 56600 -380.6934 -380.6934 0.070481538 0.10945135 0.053763726 0.048229533 -380.6934 0 56700 -380.6934 -380.6934 1.2134791e-05 0.0016573262 -0.0017279055 0.00010698367 -380.6934 0 56800 -380.6934 -380.6934 5.1118303e-08 3.600729e-08 6.143535e-08 5.5912268e-08 -380.6934 0 56900 -380.6934 -380.6934 1.857248e-09 4.7565425e-09 -8.7004893e-10 1.6852503e-09 -380.6934 0 56959 -380.6934 -380.6934 -2.9617982e-09 -6.2157326e-09 2.1233012e-09 -4.7929631e-09 -380.6934 0 Loop time of 0.717777 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693393344 -380.693403657 -380.693403657 Force two-norm initial, final = 0.109192 7.56209e-12 Force max component initial, final = 0.0932242 5.4233e-12 Final line search alpha, max atom move = 1 5.4233e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63082 | 0.63082 | 0.63082 | 0.0 | 87.89 Neigh | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.16 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 2.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.10 Other | | 0.06515 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56959 -380.70019 -380.70019 -46.028455 24.165305 -106.03665 -56.214026 -380.70019 0 57000 -380.7002 -380.7002 2.1101923 0.57265869 2.3728764 3.3850418 -380.7002 0 57100 -380.7002 -380.7002 -0.010694385 -0.013652801 -0.038805216 0.020374863 -380.7002 0 57200 -380.7002 -380.7002 0.00050153116 0.00013858057 -0.0020190717 0.0033850847 -380.7002 0 57300 -380.7002 -380.7002 0.00020482224 0.00017016086 -6.8785518e-05 0.00051309138 -380.7002 0 57400 -380.7002 -380.7002 -1.3585286e-06 -1.4369885e-06 -9.3515205e-07 -1.7034453e-06 -380.7002 0 57492 -380.7002 -380.7002 7.8262003e-10 6.4514241e-10 5.1960349e-10 1.1831142e-09 -380.7002 0 Loop time of 0.579319 on 1 procs for 533 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 = -380.700192968 -380.70020211 -380.70020211 Force two-norm initial, final = 0.107065 1.87568e-12 Force max component initial, final = 0.0925218 1.0323e-12 Final line search alpha, max atom move = 1 1.0323e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50662 | 0.50662 | 0.50662 | 0.0 | 87.45 Neigh | 0.0032396 | 0.0032396 | 0.0032396 | 0.0 | 0.56 Comm | 0.016164 | 0.016164 | 0.016164 | 0.0 | 2.79 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.10 Other | | 0.05261 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57492 -380.70637 -380.70637 -41.506973 30.820368 -104.96802 -50.373271 -380.70637 0 57500 -380.70637 -380.70637 -1.1521069 -2.6615037 3.8924667 -4.6872836 -380.70637 0 57600 -380.70638 -380.70638 -0.38889077 -1.7463903 -0.4804742 1.0601921 -380.70638 0 57700 -380.70638 -380.70638 0.17726414 -0.16478198 0.69374097 0.002833427 -380.70638 0 57800 -380.70638 -380.70638 -0.1246728 -0.072331729 -0.26532648 -0.036360176 -380.70638 0 57900 -380.70638 -380.70638 3.8975394e-05 0.00035160208 0.0014476045 -0.0016822804 -380.70638 0 58000 -380.70638 -380.70638 2.930285e-08 1.5526027e-07 -4.0980629e-08 -2.6371091e-08 -380.70638 0 Loop time of 0.59098 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 = -380.706367147 -380.706375325 -380.706375325 Force two-norm initial, final = 0.105283 2.66769e-10 Force max component initial, final = 0.0915867 1.35458e-10 Final line search alpha, max atom move = 1 1.35458e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51807 | 0.51807 | 0.51807 | 0.0 | 87.66 Neigh | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.14 Comm | 0.016261 | 0.016261 | 0.016261 | 0.0 | 2.75 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.10 Other | | 0.05515 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 58000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58000 -380.71188 -380.71188 -36.844398 37.623373 -103.6488 -44.507769 -380.71188 0 58100 -380.71189 -380.71189 0.040298401 -0.083375705 0.74824357 -0.54397267 -380.71189 0 58200 -380.71189 -380.71189 0.048464429 -0.39538966 -0.0079254773 0.54870842 -380.71189 0 58300 -380.71189 -380.71189 0.0032821301 -0.015028074 0.017507963 0.007366501 -380.71189 0 58372 -380.71189 -380.71189 -2.1876045e-05 0.00045401915 0.00050442728 -0.0010240746 -380.71189 0 Loop time of 0.417563 on 1 procs for 372 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 = -380.711884802 -380.7118922 -380.7118922 Force two-norm initial, final = 0.103904 1.25228e-06 Force max component initial, final = 0.0904334 8.9349e-07 Final line search alpha, max atom move = 1 8.9349e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36482 | 0.36482 | 0.36482 | 0.0 | 87.37 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.20 Comm | 0.011787 | 0.011787 | 0.011787 | 0.0 | 2.82 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03967 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 58372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58372 -380.71672 -380.71672 -32.067921 44.515194 -102.09586 -38.623099 -380.71672 0 58400 -380.71672 -380.71672 -3.5395677 0.057961885 -6.6934317 -3.9832332 -380.71672 0 58500 -380.71673 -380.71673 -0.70961055 -1.2537464 -0.21712038 -0.65796492 -380.71673 0 58600 -380.71673 -380.71673 -0.04030339 -0.057119932 -0.042681646 -0.021108593 -380.71673 0 58700 -380.71673 -380.71673 -0.025702402 -0.0064860235 -0.05064035 -0.019980833 -380.71673 0 58800 -380.71673 -380.71673 0.00011259547 2.8911714e-05 0.00018471579 0.00012415891 -380.71673 0 58900 -380.71673 -380.71673 1.8108376e-06 2.0707198e-06 1.6948929e-06 1.6669002e-06 -380.71673 0 59000 -380.71673 -380.71673 -4.1794625e-09 -2.9165457e-09 5.2080185e-10 -1.0142644e-08 -380.71673 0 59062 -380.71673 -380.71673 1.3234794e-09 4.073271e-10 1.7669936e-09 1.7961175e-09 -380.71673 0 Loop time of 0.759977 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.716718457 -380.716725242 -380.716725242 Force two-norm initial, final = 0.102973 2.64429e-12 Force max component initial, final = 0.0890764 1.56705e-12 Final line search alpha, max atom move = 1 1.56705e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66633 | 0.66633 | 0.66633 | 0.0 | 87.68 Neigh | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.11 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 2.78 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.0708 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 59062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59062 -380.72084 -380.72084 -27.195758 51.448216 -100.32876 -32.706728 -380.72084 0 59100 -380.72085 -380.72085 -0.49606599 -0.18342087 -0.85510343 -0.44967369 -380.72085 0 59200 -380.72085 -380.72085 0.1619723 0.23398951 0.078808492 0.17311891 -380.72085 0 59300 -380.72085 -380.72085 0.064422056 0.063280173 0.052285766 0.077700228 -380.72085 0 59400 -380.72085 -380.72085 0.0081479703 0.00068067939 0.016119913 0.0076433183 -380.72085 0 59500 -380.72085 -380.72085 -8.1425717e-09 -4.1088696e-07 1.49462e-06 -1.1081607e-06 -380.72085 0 59600 -380.72085 -380.72085 -7.8604517e-08 -6.9492597e-08 -8.2139894e-08 -8.418106e-08 -380.72085 0 59674 -380.72085 -380.72085 -3.9330643e-09 -1.6280885e-08 -1.2588355e-08 1.7070047e-08 -380.72085 0 Loop time of 0.665098 on 1 procs for 612 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 = -380.720843968 -380.720850286 -380.720850286 Force two-norm initial, final = 0.102518 2.34953e-11 Force max component initial, final = 0.0875329 1.48928e-11 Final line search alpha, max atom move = 1 1.48928e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58275 | 0.58275 | 0.58275 | 0.0 | 87.62 Neigh | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.13 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 2.79 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.0621 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 59674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59674 -380.72424 -380.72424 -22.248911 58.373589 -98.364881 -26.75544 -380.72424 0 59700 -380.72425 -380.72425 -0.58208089 -0.58580517 -0.39071215 -0.76972535 -380.72425 0 59800 -380.72425 -380.72425 -0.0028408902 -0.006296555 -0.0047540132 0.0025278974 -380.72425 0 59900 -380.72425 -380.72425 0.00083249478 0.001532265 -4.8769619e-05 0.0010139889 -380.72425 0 60000 -380.72425 -380.72425 7.642877e-06 6.7566187e-06 8.8157581e-06 7.3562542e-06 -380.72425 0 60100 -380.72425 -380.72425 -1.7963686e-08 -1.881504e-08 -1.4057532e-08 -2.1018484e-08 -380.72425 0 60101 -380.72425 -380.72425 7.942223e-09 -1.1176698e-08 3.1038119e-09 3.1899555e-08 -380.72425 0 Loop time of 0.468056 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.724240241 -380.724246226 -380.724246226 Force two-norm initial, final = 0.102554 3.5726e-11 Force max component initial, final = 0.085818 2.78304e-11 Final line search alpha, max atom move = 1 2.78304e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40953 | 0.40953 | 0.40953 | 0.0 | 87.50 Neigh | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.27 Comm | 0.01305 | 0.01305 | 0.01305 | 0.0 | 2.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.10 Other | | 0.04366 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 60101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60101 -380.72689 -380.72689 -17.251205 65.236621 -96.224335 -20.765901 -380.72689 0 60200 -380.72689 -380.72689 -0.85185709 0.040026806 -1.1407384 -1.4548597 -380.72689 0 60300 -380.72689 -380.72689 -0.022807431 -0.021566755 0.00016770074 -0.047023239 -380.72689 0 60400 -380.72689 -380.72689 -0.0020903113 -0.0016599249 -0.0031366437 -0.0014743654 -380.72689 0 60500 -380.72689 -380.72689 1.0216482e-06 2.6522775e-05 2.7863009e-05 -5.132084e-05 -380.72689 0 60600 -380.72689 -380.72689 -1.2295276e-08 -9.8689231e-09 -1.2784787e-08 -1.4232116e-08 -380.72689 0 60635 -380.72689 -380.72689 4.7845669e-09 2.7792137e-08 -1.2655039e-08 -7.8339743e-10 -380.72689 0 Loop time of 0.555736 on 1 procs for 534 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 = -380.726888964 -380.726894738 -380.726894738 Force two-norm initial, final = 0.10308 2.70628e-11 Force max component initial, final = 0.0839494 2.42451e-11 Final line search alpha, max atom move = 1 2.42451e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48938 | 0.48938 | 0.48938 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 2.73 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.05051 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 60635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60635 -380.72877 -380.72877 -12.228375 71.980898 -93.926845 -14.739179 -380.72877 0 60700 -380.72878 -380.72878 0.16906562 0.30440002 0.60918828 -0.40639145 -380.72878 0 60800 -380.72878 -380.72878 -0.026451793 -0.033944814 -0.029017758 -0.016392808 -380.72878 0 60900 -380.72878 -380.72878 6.2409025e-05 -0.00019836033 2.1645202e-05 0.0003639422 -380.72878 0 61000 -380.72878 -380.72878 -1.2677669e-05 -8.2889622e-05 6.533723e-05 -2.0480614e-05 -380.72878 0 61100 -380.72878 -380.72878 2.3087971e-08 2.6335373e-08 2.3407058e-08 1.9521481e-08 -380.72878 0 61167 -380.72878 -380.72878 4.5914196e-10 4.0813841e-09 -2.77913e-09 7.5171725e-11 -380.72878 0 Loop time of 0.569331 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.728774328 -380.728780007 -380.728780007 Force two-norm initial, final = 0.104075 4.84926e-12 Force max component initial, final = 0.0819441 3.56045e-12 Final line search alpha, max atom move = 1 3.56045e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49951 | 0.49951 | 0.49951 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 2.81 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.05319 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 61167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61167 -380.72988 -380.72988 -7.2084594 78.546819 -91.492095 -8.6801015 -380.72988 0 61200 -380.72989 -380.72989 -0.68531761 -0.6410517 -0.2112732 -1.2036279 -380.72989 0 61300 -380.72989 -380.72989 -0.0088376443 -0.014539181 -0.018080941 0.0061071894 -380.72989 0 61400 -380.72989 -380.72989 0.00018434469 0.0012272648 0.00056430411 -0.0012385348 -380.72989 0 61500 -380.72989 -380.72989 2.1943411e-05 -1.8402025e-05 -2.1297827e-05 0.00010553009 -380.72989 0 61600 -380.72989 -380.72989 2.3058112e-07 3.3532004e-08 4.4805785e-07 2.1015352e-07 -380.72989 0 61698 -380.72989 -380.72989 1.7995353e-09 -3.4749066e-09 -1.6984986e-09 1.0572011e-08 -380.72989 0 Loop time of 0.581541 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.72988276 -380.729888451 -380.729888451 Force two-norm initial, final = 0.1055 1.06892e-11 Force max component initial, final = 0.0798193 9.22319e-12 Final line search alpha, max atom move = 1 9.22319e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50937 | 0.50937 | 0.50937 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.80 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.05525 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 61698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61698 -380.7302 -380.7302 -2.2228411 84.870557 -88.94021 -2.5988707 -380.7302 0 61700 -380.73021 -380.73021 -0.63399368 0.36018681 -1.6238056 -0.63836227 -380.73021 0 61800 -380.73021 -380.73021 -0.042329005 0.042945475 -0.17626864 0.0063361537 -380.73021 0 61865 -380.73021 -380.73021 0.00088548434 -0.00083945542 0.0059597365 -0.002463828 -380.73021 0 Loop time of 0.182823 on 1 procs for 167 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 = -380.730202658 -380.730208465 -380.730208465 Force two-norm initial, final = 0.1073 1.83207e-05 Force max component initial, final = 0.0775927 5.1997e-06 Final line search alpha, max atom move = 1 5.1997e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16037 | 0.16037 | 0.16037 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052299 | 0.0052299 | 0.0052299 | 0.0 | 2.86 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.10 Other | | 0.017 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 61865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61865 -380.72984 -380.72984 2.5215691 -75.535152 80.45353 2.6463297 -380.72984 0 61900 -380.72985 -380.72985 0.2181875 0.60348407 -1.6040761 1.6551546 -380.72985 0 62000 -380.72985 -380.72985 0.015807511 0.017757099 0.012636391 0.017029043 -380.72985 0 62075 -380.72985 -380.72985 -0.00082390454 -0.0060730759 0.0010068896 0.0025944726 -380.72985 0 Loop time of 0.219284 on 1 procs for 210 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 = -380.729842424 -380.729847193 -380.729847193 Force two-norm initial, final = 0.0963262 5.88137e-06 Force max component initial, final = 0.0701887 5.29856e-06 Final line search alpha, max atom move = 1 5.29856e-06 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1926 | 0.1926 | 0.1926 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061545 | 0.0061545 | 0.0061545 | 0.0 | 2.81 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.10 Other | | 0.02028 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 62075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62075 -380.72876 -380.72876 7.5876545 -68.631187 83.17437 8.2197801 -380.72876 0 62100 -380.72876 -380.72876 -0.34793327 -0.29124538 -0.44259725 -0.30995719 -380.72876 0 62200 -380.72876 -380.72876 -0.00495532 -0.0067392494 -0.0046214773 -0.0035052334 -380.72876 0 62300 -380.72876 -380.72876 -0.00019352509 -0.000334874 0.0010595492 -0.0013052504 -380.72876 0 62400 -380.72876 -380.72876 -0.00022963366 -0.00028574816 -0.00013895014 -0.00026420268 -380.72876 0 62500 -380.72876 -380.72876 2.095927e-09 -4.3735999e-09 4.2591825e-09 6.4021985e-09 -380.72876 0 62554 -380.72876 -380.72876 8.0999454e-09 8.1255074e-09 1.2161716e-09 1.4958157e-08 -380.72876 0 Loop time of 0.514699 on 1 procs for 479 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.728755489 -380.728760139 -380.728760139 Force two-norm initial, final = 0.0943761 1.7911e-11 Force max component initial, final = 0.0725625 1.30498e-11 Final line search alpha, max atom move = 1 1.30498e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45192 | 0.45192 | 0.45192 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.78 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.04786 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 62554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62554 -380.72695 -380.72695 12.65753 -61.532555 85.790534 13.714611 -380.72695 0 62600 -380.72696 -380.72696 0.074281785 -0.23529678 -0.76388827 1.2220304 -380.72696 0 62700 -380.72696 -380.72696 -0.017008248 -0.021520184 -0.013841407 -0.015663151 -380.72696 0 62800 -380.72696 -380.72696 -2.5967976e-05 -4.440204e-06 -5.287825e-05 -2.0585474e-05 -380.72696 0 62900 -380.72696 -380.72696 8.5919362e-08 1.1370358e-06 -7.2490437e-07 -1.5437336e-07 -380.72696 0 63000 -380.72696 -380.72696 2.9007238e-08 5.8215841e-08 -1.2690983e-08 4.1496857e-08 -380.72696 0 63077 -380.72696 -380.72696 1.4564508e-09 2.3710334e-09 -7.5907222e-10 2.7573912e-09 -380.72696 0 Loop time of 0.574609 on 1 procs for 523 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 = -380.726952024 -380.726956652 -380.726956652 Force two-norm initial, final = 0.0929157 4.06337e-12 Force max component initial, final = 0.0748453 2.40561e-12 Final line search alpha, max atom move = 1 2.40561e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50392 | 0.50392 | 0.50392 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 2.79 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.05404 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 63077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63077 -380.72444 -380.72444 17.694374 -54.33033 88.277905 19.135549 -380.72444 0 63100 -380.72445 -380.72445 1.5473588 -0.25978128 1.9327277 2.9691298 -380.72445 0 63200 -380.72445 -380.72445 -0.0011260709 0.0055976837 0.044038388 -0.053014284 -380.72445 0 63260 -380.72445 -380.72445 -0.00038429794 -0.0034515998 -0.0075001332 0.0097988391 -380.72445 0 Loop time of 0.20411 on 1 procs for 183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.724442734 -380.724447447 -380.724447447 Force two-norm initial, final = 0.0920091 1.1215e-05 Force max component initial, final = 0.0770159 8.54883e-06 Final line search alpha, max atom move = 1 8.54883e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17766 | 0.17766 | 0.17766 | 0.0 | 87.04 Neigh | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.64 Comm | 0.0057838 | 0.0057838 | 0.0057838 | 0.0 | 2.83 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.10 Other | | 0.01913 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 63260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63260 -380.72124 -380.72124 22.66826 -47.090763 90.606706 24.488838 -380.72124 0 63300 -380.72124 -380.72124 2.8564845 3.8511438 3.531996 1.1863136 -380.72124 0 63400 -380.72124 -380.72124 -0.00096344753 0.019508922 0.0092064573 -0.031605722 -380.72124 0 63500 -380.72124 -380.72124 -0.00038128463 -4.8923678e-05 6.1239778e-05 -0.00115617 -380.72124 0 63600 -380.72124 -380.72124 -0.00013864782 -0.00012946488 -0.00012868331 -0.00015779526 -380.72124 0 63700 -380.72124 -380.72124 -5.6624172e-10 -3.4006804e-09 1.4276589e-09 2.7429628e-10 -380.72124 0 63800 -380.72124 -380.72124 -7.1643088e-10 -6.5738451e-10 -1.449475e-09 -4.2433134e-11 -380.72124 0 63827 -380.72124 -380.72124 -3.9394221e-09 -2.0148591e-09 -6.1919569e-09 -3.6114502e-09 -380.72124 0 Loop time of 0.594544 on 1 procs for 567 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.721239966 -380.721244874 -380.721244874 Force two-norm initial, final = 0.0916784 7.06634e-12 Force max component initial, final = 0.0790485 5.40185e-12 Final line search alpha, max atom move = 1 5.40185e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52113 | 0.52113 | 0.52113 | 0.0 | 87.65 Neigh | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.22 Comm | 0.01664 | 0.01664 | 0.01664 | 0.0 | 2.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05478 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 63827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63827 -380.71736 -380.71736 27.552684 -39.868698 92.778338 29.748413 -380.71736 0 63900 -380.71736 -380.71736 -0.38304443 -0.27572418 -0.45656719 -0.41684193 -380.71736 0 64000 -380.71736 -380.71736 -0.006470611 0.0051686387 -0.035482833 0.010902361 -380.71736 0 64100 -380.71736 -380.71736 0.0042377121 0.0099127983 -0.0098588718 0.01265921 -380.71736 0 64200 -380.71736 -380.71736 -0.0002485588 -0.00023181641 -0.00024980822 -0.00026405176 -380.71736 0 64300 -380.71736 -380.71736 -1.3473732e-07 3.0121494e-08 -2.6177836e-07 -1.7255508e-07 -380.71736 0 64400 -380.71736 -380.71736 1.9525656e-09 5.3483543e-09 -1.496764e-08 1.5476982e-08 -380.71736 0 Loop time of 0.634273 on 1 procs for 573 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 = -380.717357991 -380.717363207 -380.717363207 Force two-norm initial, final = 0.0919315 1.97888e-11 Force max component initial, final = 0.0809443 1.3503e-11 Final line search alpha, max atom move = 1 1.3503e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55578 | 0.55578 | 0.55578 | 0.0 | 87.63 Neigh | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.20 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 2.79 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.05881 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 64400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64400 -380.71281 -380.71281 32.321669 -32.736774 94.749806 34.951974 -380.71281 0 64500 -380.71282 -380.71282 -0.15387735 0.11976126 -0.22261385 -0.35877947 -380.71282 0 64600 -380.71282 -380.71282 -0.053266605 -0.14224548 -0.0057630595 -0.011791278 -380.71282 0 64700 -380.71282 -380.71282 -0.0097099537 -0.015010846 -0.017193006 0.0030739905 -380.71282 0 64800 -380.71282 -380.71282 0.0010648072 0.001681101 0.00034824861 0.001165072 -380.71282 0 64802 -380.71282 -380.71282 2.511961e-07 2.0923821e-05 1.8872958e-05 -3.9043191e-05 -380.71282 0 Loop time of 0.453114 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.71281329 -380.712818937 -380.712818937 Force two-norm initial, final = 0.0927373 5.66473e-07 Force max component initial, final = 0.0826658 1.28254e-07 Final line search alpha, max atom move = 1 1.28254e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39587 | 0.39587 | 0.39587 | 0.0 | 87.37 Neigh | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.29 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 2.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.09 Other | | 0.0426 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 64802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64802 -380.70762 -380.70762 36.952888 -25.749105 96.507983 40.099786 -380.70762 0 64900 -380.70763 -380.70763 0.19475814 0.11137107 0.22578106 0.24712231 -380.70763 0 65000 -380.70763 -380.70763 -0.066425937 -0.09913364 -0.056645581 -0.043498591 -380.70763 0 65011 -380.70763 -380.70763 0.05619355 0.022163245 0.045390253 0.10102715 -380.70763 0 Loop time of 0.249845 on 1 procs for 209 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.707624851 -380.70763106 -380.70763106 Force two-norm initial, final = 0.0940515 9.8872e-05 Force max component initial, final = 0.0842016 8.81459e-05 Final line search alpha, max atom move = 1 8.81459e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21768 | 0.21768 | 0.21768 | 0.0 | 87.13 Neigh | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.41 Comm | 0.0070534 | 0.0070534 | 0.0070534 | 0.0 | 2.82 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.10 Other | | 0.0238 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 65011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65011 -380.70181 -380.70181 41.483182 -18.936703 98.078944 45.307304 -380.70181 0 65100 -380.70182 -380.70182 0.0033631485 0.83059757 0.080370796 -0.90087892 -380.70182 0 65200 -380.70182 -380.70182 0.15109548 0.10796304 0.17043915 0.17488426 -380.70182 0 65300 -380.70182 -380.70182 0.0047643545 0.018610602 0.051907398 -0.056224936 -380.70182 0 65400 -380.70182 -380.70182 0.00044022688 0.014901213 -0.019794 0.0062134682 -380.70182 0 65500 -380.70182 -380.70182 2.2872469e-07 2.2881542e-07 2.3479117e-07 2.2256748e-07 -380.70182 0 65600 -380.70182 -380.70182 -1.3884286e-08 3.7502664e-09 -4.7842002e-08 2.4388777e-09 -380.70182 0 65658 -380.70182 -380.70182 -3.2461828e-09 -1.0189371e-08 -1.1789698e-08 1.2240521e-08 -380.70182 0 Loop time of 0.693115 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.701814466 -380.70182138 -380.70182138 Force two-norm initial, final = 0.0958808 1.78881e-11 Force max component initial, final = 0.0855743 1.06801e-11 Final line search alpha, max atom move = 1 1.06801e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6083 | 0.6083 | 0.6083 | 0.0 | 87.76 Neigh | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.23 Comm | 0.01907 | 0.01907 | 0.01907 | 0.0 | 2.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.06333 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 65658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65658 -380.69541 -380.69541 45.718113 -12.428136 99.307894 50.274582 -380.69541 0 65700 -380.69541 -380.69541 -1.0959151 -1.2665896 -0.96589491 -1.0552609 -380.69541 0 65800 -380.69541 -380.69541 -0.45370629 -0.81607289 1.1039552 -1.6490012 -380.69541 0 65900 -380.69541 -380.69541 -0.044393372 -0.047363379 0.011735525 -0.097552263 -380.69541 0 66000 -380.69541 -380.69541 -0.076282965 0.091335342 -0.12992977 -0.19025447 -380.69541 0 66100 -380.69541 -380.69541 -0.00042621129 -0.00021556646 -0.0004575456 -0.00060552181 -380.69541 0 66200 -380.69541 -380.69541 -6.633839e-08 -1.272561e-07 1.1345289e-09 -7.2893603e-08 -380.69541 0 66300 -380.69541 -380.69541 -7.8475506e-10 -2.0670633e-09 7.9894244e-09 -8.2766262e-09 -380.69541 0 66400 -380.69541 -380.69541 -1.5859247e-09 -1.6974061e-09 -7.4692103e-10 -2.313447e-09 -380.69541 0 66428 -380.69541 -380.69541 -6.0803505e-10 -1.8104569e-09 -1.4246323e-09 1.410984e-09 -380.69541 0 Loop time of 0.820745 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.695407012 -380.695414802 -380.695414802 Force two-norm initial, final = 0.0979459 2.52643e-12 Force max component initial, final = 0.0866489 1.57977e-12 Final line search alpha, max atom move = 1 1.57977e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71878 | 0.71878 | 0.71878 | 0.0 | 87.58 Neigh | 0.0025239 | 0.0025239 | 0.0025239 | 0.0 | 0.31 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.81 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.0754 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 66428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66428 -380.68843 -380.68843 49.799829 -6.2194392 100.31341 55.305516 -380.68843 0 66500 -380.68844 -380.68844 -0.17484306 -0.14213118 -0.35114717 -0.031250837 -380.68844 0 66600 -380.68844 -380.68844 -0.035929101 -0.020321339 -0.070843221 -0.016622742 -380.68844 0 66700 -380.68844 -380.68844 -0.010634559 -0.0032791023 -0.034178674 0.005554099 -380.68844 0 66800 -380.68844 -380.68844 -1.9735053e-06 -6.1705784e-05 6.5007703e-06 4.9284498e-05 -380.68844 0 66900 -380.68844 -380.68844 9.1839655e-09 1.5197701e-08 -2.4385021e-08 3.6739216e-08 -380.68844 0 66978 -380.68844 -380.68844 -4.3290777e-11 -1.1001434e-08 8.1096222e-09 2.7619396e-09 -380.68844 0 Loop time of 0.591711 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.688430801 -380.688439646 -380.688439646 Force two-norm initial, final = 0.100369 1.2659e-11 Force max component initial, final = 0.0875288 9.59995e-12 Final line search alpha, max atom move = 1 9.59995e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51632 | 0.51632 | 0.51632 | 0.0 | 87.26 Neigh | 0.0034959 | 0.0034959 | 0.0034959 | 0.0 | 0.59 Comm | 0.016664 | 0.016664 | 0.016664 | 0.0 | 2.82 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.09 Other | | 0.05459 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66978 -380.68092 -380.68092 53.659546 -0.37380386 101.03387 60.318567 -380.68092 0 67000 -380.68093 -380.68093 -4.1562007 -15.703534 3.0071024 0.22782957 -380.68093 0 67100 -380.68093 -380.68093 -0.099658131 0.012180647 -0.065889639 -0.2452654 -380.68093 0 67200 -380.68093 -380.68093 -0.0030309121 0.0083555892 -0.015148741 -0.002299584 -380.68093 0 67300 -380.68093 -380.68093 0.00075001776 0.00053430244 0.00062957548 0.0010861754 -380.68093 0 67400 -380.68093 -380.68093 -7.0938321e-08 1.1773896e-08 -8.8036423e-08 -1.3655244e-07 -380.68093 0 67500 -380.68093 -380.68093 -9.7793502e-09 1.1370439e-08 -1.7021326e-08 -2.3687163e-08 -380.68093 0 67554 -380.68093 -380.68093 -1.2275295e-08 3.2251958e-09 -1.4128271e-08 -2.592281e-08 -380.68093 0 Loop time of 0.648112 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.680917778 -380.68092789 -380.68092789 Force two-norm initial, final = 0.103006 2.61257e-11 Force max component initial, final = 0.0881604 2.26203e-11 Final line search alpha, max atom move = 1 2.26203e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56399 | 0.56399 | 0.56399 | 0.0 | 87.02 Neigh | 0.0054703 | 0.0054703 | 0.0054703 | 0.0 | 0.84 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 2.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.09 Other | | 0.05958 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67554 -380.6729 -380.6729 57.283546 5.0660121 101.45459 65.330034 -380.6729 0 67600 -380.67291 -380.67291 -0.028185491 0.067273955 -1.2133858 1.0615553 -380.67291 0 67700 -380.67292 -380.67292 -0.02251898 -0.1821176 -0.1318249 0.24638557 -380.67292 0 67800 -380.67292 -380.67292 -0.28141502 -0.6770515 -0.38614643 0.21895287 -380.67292 0 67900 -380.67292 -380.67292 -0.029765257 -0.034694837 -0.060543927 0.0059429937 -380.67292 0 68000 -380.67292 -380.67292 -0.00011149779 -0.0001561061 -0.00017705636 -1.3308988e-06 -380.67292 0 68100 -380.67292 -380.67292 -1.7274814e-08 2.3035691e-07 -3.4337349e-07 6.1192131e-08 -380.67292 0 68200 -380.67292 -380.67292 9.9798517e-09 8.1812276e-09 -2.0861504e-09 2.3844478e-08 -380.67292 0 68205 -380.67292 -380.67292 -3.7327324e-09 -2.689676e-09 -4.103991e-09 -4.40453e-09 -380.67292 0 Loop time of 0.721542 on 1 procs for 651 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 = -380.672903705 -380.67291533 -380.67291533 Force two-norm initial, final = 0.105786 6.23147e-12 Force max component initial, final = 0.0885306 3.84354e-12 Final line search alpha, max atom move = 1 3.84354e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62732 | 0.62732 | 0.62732 | 0.0 | 86.94 Neigh | 0.0062599 | 0.0062599 | 0.0062599 | 0.0 | 0.87 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 2.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06663 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 68205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68205 -380.66443 -380.66443 60.652998 10.049992 101.56245 70.346556 -380.66443 0 68300 -380.66444 -380.66444 -0.2551796 -0.2848586 -0.14851472 -0.33216549 -380.66444 0 68400 -380.66444 -380.66444 -0.21265023 -0.31528805 -0.062423345 -0.2602393 -380.66444 0 68500 -380.66444 -380.66444 -0.044087244 -0.015548323 -0.065816278 -0.05089713 -380.66444 0 68600 -380.66444 -380.66444 -4.2049781e-06 1.408193e-05 -8.9229705e-06 -1.7773894e-05 -380.66444 0 68700 -380.66444 -380.66444 8.1254177e-09 5.9446392e-08 -4.2452835e-08 7.382696e-09 -380.66444 0 68800 -380.66444 -380.66444 -1.9973553e-09 -5.7978979e-09 5.3392949e-10 -7.2809769e-10 -380.66444 0 68816 -380.66444 -380.66444 4.3963218e-09 2.3477918e-09 3.6076906e-09 7.2334831e-09 -380.66444 0 Loop time of 0.642552 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.664428255 -380.664441678 -380.664441678 Force two-norm initial, final = 0.108641 7.53209e-12 Force max component initial, final = 0.0886281 6.31242e-12 Final line search alpha, max atom move = 1 6.31242e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56278 | 0.56278 | 0.56278 | 0.0 | 87.58 Neigh | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 0.38 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 2.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.05849 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 68816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68816 -380.65554 -380.65554 63.741654 14.516517 101.3465 75.361939 -380.65554 0 68900 -380.65555 -380.65555 -0.19938596 -0.0027341309 0.46666343 -1.0620872 -380.65555 0 69000 -380.65555 -380.65555 0.26282126 -0.10032049 0.25616157 0.63262271 -380.65555 0 69100 -380.65555 -380.65555 -0.016626391 0.055713994 -0.14613996 0.040546791 -380.65555 0 69200 -380.65555 -380.65555 0.00014105877 -0.0039671387 -0.0042346551 0.0086249701 -380.65555 0 69300 -380.65555 -380.65555 5.9845758e-07 4.9207731e-07 -3.3386611e-07 1.6371615e-06 -380.65555 0 69400 -380.65555 -380.65555 8.7043724e-09 3.628444e-09 2.312523e-08 -6.4055714e-10 -380.65555 0 69500 -380.65555 -380.65555 2.5831684e-09 8.162854e-10 4.4858748e-09 2.447345e-09 -380.65555 0 69554 -380.65555 -380.65555 2.782299e-09 3.3320668e-09 1.5699446e-09 3.4448856e-09 -380.65555 0 Loop time of 0.830721 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.655535009 -380.655550551 -380.655550551 Force two-norm initial, final = 0.111503 4.72961e-12 Force max component initial, final = 0.0884432 3.00636e-12 Final line search alpha, max atom move = 1 3.00636e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7276 | 0.7276 | 0.7276 | 0.0 | 87.59 Neigh | 0.0024483 | 0.0024483 | 0.0024483 | 0.0 | 0.29 Comm | 0.022967 | 0.022967 | 0.022967 | 0.0 | 2.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.10 Other | | 0.07672 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69554 -380.64627 -380.64627 66.511759 18.386528 100.79797 80.350777 -380.64627 0 69600 -380.64629 -380.64629 1.8188627 12.526021 -2.064645 -5.0047885 -380.64629 0 69700 -380.64629 -380.64629 0.092493337 0.093369741 0.26119239 -0.077082121 -380.64629 0 69800 -380.64629 -380.64629 3.699211e-05 -0.00060523819 0.00079652735 -8.0312826e-05 -380.64629 0 69900 -380.64629 -380.64629 -1.8324818e-05 -2.4046636e-05 -2.2748347e-05 -8.1794711e-06 -380.64629 0 70000 -380.64629 -380.64629 -1.7067543e-08 -2.0153291e-08 -1.4623296e-08 -1.6426041e-08 -380.64629 0 70100 -380.64629 -380.64629 1.2623716e-09 1.6603814e-09 1.0369694e-10 2.0230364e-09 -380.64629 0 70130 -380.64629 -380.64629 -2.9128161e-09 -2.8647594e-09 -5.6475784e-09 -2.2611045e-10 -380.64629 0 Loop time of 0.669401 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.646271316 -380.646289326 -380.646289326 Force two-norm initial, final = 0.1143 5.75617e-12 Force max component initial, final = 0.0879682 4.92876e-12 Final line search alpha, max atom move = 1 4.92876e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58356 | 0.58356 | 0.58356 | 0.0 | 87.18 Neigh | 0.0043516 | 0.0043516 | 0.0043516 | 0.0 | 0.65 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 2.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.06203 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 70130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70130 -380.63669 -380.63669 68.902092 21.544828 99.910948 85.250499 -380.63669 0 70200 -380.63671 -380.63671 -0.44597014 0.56353362 -4.3230464 2.4216024 -380.63671 0 70300 -380.63671 -380.63671 0.52367828 0.8972195 0.021790599 0.65202475 -380.63671 0 70400 -380.63671 -380.63671 0.26685589 0.28974622 0.48240982 0.028411613 -380.63671 0 70500 -380.63671 -380.63671 -0.00051156496 -0.022309603 0.020274477 0.00050043152 -380.63671 0 70600 -380.63671 -380.63671 1.172651e-06 1.0988665e-06 1.1983834e-06 1.2207029e-06 -380.63671 0 70700 -380.63671 -380.63671 5.6651964e-09 1.1735349e-08 2.859128e-09 2.4011127e-09 -380.63671 0 70747 -380.63671 -380.63671 6.4225127e-10 -2.0277995e-09 1.2777754e-09 2.6767779e-09 -380.63671 0 Loop time of 0.725889 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636687967 -380.6367088 -380.6367088 Force two-norm initial, final = 0.116936 6.09857e-12 Force max component initial, final = 0.087198 2.33623e-12 Final line search alpha, max atom move = 1 2.33623e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63318 | 0.63318 | 0.63318 | 0.0 | 87.23 Neigh | 0.0037782 | 0.0037782 | 0.0037782 | 0.0 | 0.52 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 2.83 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06758 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 70747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70747 -380.62684 -380.62684 70.828781 23.841726 98.682403 89.962215 -380.62684 0 70800 -380.62686 -380.62686 -0.14066692 0.066151563 1.0642144 -1.5523668 -380.62686 0 70900 -380.62686 -380.62686 -0.16478498 -0.32676522 -0.12962716 -0.037962558 -380.62686 0 71000 -380.62686 -380.62686 -0.22131542 -0.10943908 -0.12200267 -0.43250451 -380.62686 0 71100 -380.62686 -380.62686 -0.0020275641 0.021644952 -0.055736974 0.02800933 -380.62686 0 71153 -380.62686 -380.62686 -6.7766131e-06 -0.00024351029 0.00032522905 -0.0001020486 -380.62686 0 Loop time of 0.459404 on 1 procs for 406 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626838615 -380.626862592 -380.626862592 Force two-norm initial, final = 0.119293 3.66751e-07 Force max component initial, final = 0.0861298 2.83863e-07 Final line search alpha, max atom move = 1 2.83863e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4016 | 0.4016 | 0.4016 | 0.0 | 87.42 Neigh | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 0.52 Comm | 0.012734 | 0.012734 | 0.012734 | 0.0 | 2.77 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.10 Other | | 0.04215 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 71153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71153 -380.61678 -380.61678 72.192367 25.102851 97.113407 94.360842 -380.61678 0 71200 -380.61681 -380.61681 0.056642586 -0.58979941 0.23794922 0.52177796 -380.61681 0 71300 -380.61681 -380.61681 0.42837956 0.2297536 -0.37700753 1.4323926 -380.61681 0 71400 -380.61681 -380.61681 -0.0080065466 -0.0070928864 0.021137018 -0.038063772 -380.61681 0 71500 -380.61681 -380.61681 -0.0015819305 -0.0010203269 -0.0025336652 -0.0011917994 -380.61681 0 71600 -380.61681 -380.61681 1.0800293e-07 1.0850148e-07 1.0970474e-07 1.0580257e-07 -380.61681 0 71603 -380.61681 -380.61681 -4.029603e-08 8.9686382e-08 -1.3948698e-07 -7.1087496e-08 -380.61681 0 Loop time of 0.479984 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.61677878 -380.616806129 -380.616806129 Force two-norm initial, final = 0.121235 2.7967e-10 Force max component initial, final = 0.0847645 1.21752e-10 Final line search alpha, max atom move = 1 1.21752e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41526 | 0.41526 | 0.41526 | 0.0 | 86.52 Neigh | 0.0071568 | 0.0071568 | 0.0071568 | 0.0 | 1.49 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 2.85 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.09 Other | | 0.04331 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 71603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71603 -380.60656 -380.60656 72.855541 25.096815 95.207681 98.262128 -380.60656 0 71700 -380.60659 -380.60659 3.798882 5.2737202 0.70705481 5.415871 -380.60659 0 71800 -380.6066 -380.6066 0.17890042 0.76328792 0.83407356 -1.0606602 -380.6066 0 71900 -380.6066 -380.6066 0.18628343 0.10035387 0.39414586 0.064350563 -380.6066 0 72000 -380.6066 -380.6066 -0.035018697 -0.053555637 -0.012496408 -0.039004046 -380.6066 0 72100 -380.6066 -380.6066 -0.00018544652 -0.0010314464 0.0011490664 -0.00067395956 -380.6066 0 72200 -380.6066 -380.6066 -2.6876637e-05 -3.0057766e-05 -2.2517731e-05 -2.8054415e-05 -380.6066 0 72300 -380.6066 -380.6066 -1.9382761e-07 -1.6427928e-07 -2.1979824e-07 -1.974053e-07 -380.6066 0 72395 -380.6066 -380.6066 -9.3764204e-11 2.4889972e-09 -6.6433219e-10 -2.1059576e-09 -380.6066 0 Loop time of 0.860317 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.606564331 -380.606595096 -380.606595096 Force two-norm initial, final = 0.122585 7.61212e-12 Force max component initial, final = 0.0857714 2.17274e-12 Final line search alpha, max atom move = 1 2.17274e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75241 | 0.75241 | 0.75241 | 0.0 | 87.46 Neigh | 0.0042107 | 0.0042107 | 0.0042107 | 0.0 | 0.49 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 2.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.07873 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 72395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72395 -380.59625 -380.59625 72.632304 23.516321 92.97579 101.4048 -380.59625 0 72400 -380.59627 -380.59627 -41.830105 -70.358833 -32.60545 -22.526033 -380.59627 0 72500 -380.59628 -380.59628 -1.1897239 -2.3590116 -0.13332592 -1.0768343 -380.59628 0 72600 -380.59628 -380.59628 -0.055496713 -0.021297428 -0.064409114 -0.080783596 -380.59628 0 72700 -380.59628 -380.59628 -0.00016745744 -0.0010011634 0.0014025205 -0.00090372948 -380.59628 0 72800 -380.59628 -380.59628 -7.1787665e-08 -2.4833611e-06 2.3205396e-06 -5.2541522e-08 -380.59628 0 72900 -380.59628 -380.59628 -9.7005118e-09 -3.6044124e-09 -4.2652305e-08 1.7155182e-08 -380.59628 0 72911 -380.59628 -380.59628 -3.1996804e-09 -1.6515301e-08 5.4544708e-09 1.461789e-09 -380.59628 0 Loop time of 0.5804 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.596249325 -380.596283244 -380.596283244 Force two-norm initial, final = 0.123124 1.87123e-11 Force max component initial, final = 0.0885192 1.44176e-11 Final line search alpha, max atom move = 1 1.44176e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50227 | 0.50227 | 0.50227 | 0.0 | 86.54 Neigh | 0.008018 | 0.008018 | 0.008018 | 0.0 | 1.38 Comm | 0.016549 | 0.016549 | 0.016549 | 0.0 | 2.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.05293 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 72911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72911 -380.58588 -380.58588 71.318913 20.01446 90.433357 103.50892 -380.58588 0 73000 -380.58592 -380.58592 0.66082515 1.5581577 0.15203284 0.27228488 -380.58592 0 73100 -380.58592 -380.58592 0.34420564 0.48641485 0.17848204 0.36772004 -380.58592 0 73200 -380.58592 -380.58592 0.22062099 0.33646177 0.25935606 0.066045148 -380.58592 0 73300 -380.58592 -380.58592 -0.0019507906 -0.040441661 0.025238671 0.0093506186 -380.58592 0 73400 -380.58592 -380.58592 -2.7067807e-05 -2.8153986e-05 -2.7788972e-05 -2.5260462e-05 -380.58592 0 73500 -380.58592 -380.58592 -4.0912904e-07 -2.7892158e-07 -6.0117265e-07 -3.4729287e-07 -380.58592 0 73588 -380.58592 -380.58592 -4.7422018e-09 -7.9225774e-09 -3.7930363e-09 -2.5109916e-09 -380.58592 0 Loop time of 0.770255 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.585883171 -380.585919626 -380.585919626 Force two-norm initial, final = 0.122646 1.02519e-11 Force max component initial, final = 0.0903606 6.91665e-12 Final line search alpha, max atom move = 1 6.91665e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66874 | 0.66874 | 0.66874 | 0.0 | 86.82 Neigh | 0.0067334 | 0.0067334 | 0.0067334 | 0.0 | 0.87 Comm | 0.022073 | 0.022073 | 0.022073 | 0.0 | 2.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.09 Other | | 0.0718 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73588 -380.57551 -380.57551 68.873886 14.424773 87.601414 104.59547 -380.57551 0 73600 -380.57554 -380.57554 -3.7543377 -3.8615768 -4.1146151 -3.2868211 -380.57554 0 73700 -380.57555 -380.57555 0.11350864 0.38635077 0.3617346 -0.40755946 -380.57555 0 73800 -380.57555 -380.57555 0.24267958 0.4515646 0.40425312 -0.12777898 -380.57555 0 73900 -380.57555 -380.57555 0.19420758 0.30978846 0.20250943 0.070324844 -380.57555 0 74000 -380.57555 -380.57555 -0.00013629034 -0.011896525 -0.0028095997 0.014297254 -380.57555 0 74100 -380.57555 -380.57555 -8.3435781e-08 1.2719696e-06 -4.4834735e-06 2.9611965e-06 -380.57555 0 74200 -380.57555 -380.57555 -6.1166976e-11 -1.1145496e-09 9.7052119e-10 -3.9472564e-11 -380.57555 0 74270 -380.57555 -380.57555 8.3489974e-10 -1.0051585e-10 -1.1465145e-09 3.7517295e-09 -380.57555 0 Loop time of 0.794594 on 1 procs for 682 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.575508541 -380.575546851 -380.575546851 Force two-norm initial, final = 0.121247 3.83227e-12 Force max component initial, final = 0.0913138 3.27537e-12 Final line search alpha, max atom move = 1 3.27537e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68981 | 0.68981 | 0.68981 | 0.0 | 86.81 Neigh | 0.0068357 | 0.0068357 | 0.0068357 | 0.0 | 0.86 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 2.79 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.10 Other | | 0.0749 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 74270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74270 -380.56516 -380.56516 65.153128 6.4458882 84.457619 104.55588 -380.56516 0 74300 -380.5652 -380.5652 -6.4866058 -7.270321 -7.6551331 -4.5343633 -380.5652 0 74400 -380.5652 -380.5652 -0.58829332 -0.057976632 -0.82242291 -0.88448041 -380.5652 0 74500 -380.5652 -380.5652 -0.20411159 0.10263861 -0.30245305 -0.41252032 -380.5652 0 74600 -380.5652 -380.5652 -0.049387795 -0.022225905 -0.15490899 0.028971511 -380.5652 0 74700 -380.5652 -380.5652 1.8856686e-05 0.00020667292 0.00021302364 -0.00036312651 -380.5652 0 74800 -380.5652 -380.5652 3.3132566e-06 2.9899721e-06 6.2862093e-06 6.6358846e-07 -380.5652 0 74808 -380.5652 -380.5652 7.9373849e-07 -1.7293479e-06 9.0321987e-06 -4.9216353e-06 -380.5652 0 Loop time of 0.580992 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.565160589 -380.565199896 -380.565199896 Force two-norm initial, final = 0.119008 9.1798e-09 Force max component initial, final = 0.0912838 7.88585e-09 Final line search alpha, max atom move = 1 7.88585e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50384 | 0.50384 | 0.50384 | 0.0 | 86.72 Neigh | 0.0075665 | 0.0075665 | 0.0075665 | 0.0 | 1.30 Comm | 0.016207 | 0.016207 | 0.016207 | 0.0 | 2.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.05266 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 74808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74808 -380.55486 -380.55486 59.950193 -4.2820681 80.98998 103.14267 -380.55486 0 74900 -380.5549 -380.5549 0.3424632 0.28690907 1.0328764 -0.29239583 -380.5549 0 75000 -380.5549 -380.5549 -0.041159721 -0.033634114 -0.036121665 -0.053723383 -380.5549 0 75100 -380.5549 -380.5549 0.00085952041 0.00024353945 0.0008190708 0.001515951 -380.5549 0 75200 -380.5549 -380.5549 1.1129445e-06 -2.1160676e-06 4.0829884e-06 1.3719126e-06 -380.5549 0 75300 -380.5549 -380.5549 3.5022988e-09 8.9859203e-09 7.0882231e-09 -5.567247e-09 -380.5549 0 75397 -380.5549 -380.5549 8.4475183e-09 1.7300678e-08 3.3861437e-09 4.6557337e-09 -380.5549 0 Loop time of 0.645851 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.554864665 -380.554903832 -380.554903832 Force two-norm initial, final = 0.116098 1.99202e-11 Force max component initial, final = 0.0900544 1.51063e-11 Final line search alpha, max atom move = 1 1.51063e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 87.27 Neigh | 0.0041244 | 0.0041244 | 0.0041244 | 0.0 | 0.64 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 2.80 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.09 Other | | 0.0593 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75397 -380.54464 -380.54464 53.791191 -16.547405 77.343548 100.57743 -380.54464 0 75400 -380.54464 -380.54464 20.441518 16.21179 14.203479 30.909284 -380.54464 0 75500 -380.54467 -380.54467 -3.2879234 -2.6505671 -3.3789435 -3.8342597 -380.54467 0 75600 -380.54467 -380.54467 0.0073098651 0.0039224232 0.010795628 0.0072115443 -380.54467 0 75700 -380.54467 -380.54467 2.4721277e-05 6.2764579e-05 -4.9404736e-05 6.0803988e-05 -380.54467 0 75778 -380.54467 -380.54467 2.2262754e-07 -8.9905724e-07 -3.3349479e-07 1.9004347e-06 -380.54467 0 Loop time of 0.40943 on 1 procs for 381 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544635755 -380.544673865 -380.544673865 Force two-norm initial, final = 0.113223 3.55185e-09 Force max component initial, final = 0.0878186 1.65935e-09 Final line search alpha, max atom move = 1 1.65935e-09 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35163 | 0.35163 | 0.35163 | 0.0 | 85.88 Neigh | 0.0086496 | 0.0086496 | 0.0086496 | 0.0 | 2.11 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 2.90 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.09 Other | | 0.0368 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75778 -380.53449 -380.53449 47.521841 -28.579152 73.686497 97.458177 -380.53449 0 75800 -380.53452 -380.53452 -1.3107926 -1.9924697 -1.9145899 -0.025318297 -380.53452 0 75900 -380.53452 -380.53452 -0.15521938 -0.085796298 -0.13282084 -0.24704101 -380.53452 0 76000 -380.53452 -380.53452 -0.030228223 -0.03222814 -0.034388889 -0.02406764 -380.53452 0 76100 -380.53452 -380.53452 -0.010266011 -0.012659168 -0.0054134564 -0.012725408 -380.53452 0 76200 -380.53452 -380.53452 -7.7374601e-05 -7.4846754e-05 -8.0781154e-05 -7.6495894e-05 -380.53452 0 76300 -380.53452 -380.53452 5.4885656e-09 8.2278837e-09 1.9486272e-09 6.2891861e-09 -380.53452 0 76400 -380.53452 -380.53452 9.7268506e-10 1.8119149e-09 -1.3288559e-09 2.4349963e-09 -380.53452 0 76422 -380.53452 -380.53452 -4.4990994e-09 -1.1352758e-09 1.2767276e-10 -1.2489695e-08 -380.53452 0 Loop time of 0.725627 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 = -380.534486002 -380.534522639 -380.534522639 Force two-norm initial, final = 0.111001 1.13467e-11 Force max component initial, final = 0.0850985 1.09057e-11 Final line search alpha, max atom move = 1 1.09057e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62504 | 0.62504 | 0.62504 | 0.0 | 86.14 Neigh | 0.011327 | 0.011327 | 0.011327 | 0.0 | 1.56 Comm | 0.020929 | 0.020929 | 0.020929 | 0.0 | 2.88 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.06748 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76422 -380.52443 -380.52443 41.028431 -40.629876 69.961892 93.753276 -380.52443 0 76500 -380.52446 -380.52446 -1.2171839 -1.025565 -2.0953251 -0.53066168 -380.52446 0 76600 -380.52446 -380.52446 -1.724497 -1.3994677 -1.5263402 -2.2476831 -380.52446 0 76700 -380.52446 -380.52446 -0.78722212 -0.90430563 -1.1215232 -0.33583751 -380.52446 0 76800 -380.52446 -380.52446 0.26083863 0.42076615 0.28000515 0.081744589 -380.52446 0 76900 -380.52446 -380.52446 -0.0059177132 -0.023961681 -0.064269486 0.070478027 -380.52446 0 77000 -380.52446 -380.52446 0.00053498641 0.037241645 -0.0087828951 -0.026853791 -380.52446 0 77100 -380.52446 -380.52446 0.0049639424 -0.0090031761 0.014500811 0.0093941926 -380.52446 0 77200 -380.52446 -380.52446 1.0960137e-07 -2.9856668e-06 4.602077e-06 -1.2876061e-06 -380.52446 0 77300 -380.52446 -380.52446 -9.4409489e-09 -2.7486958e-08 6.2418111e-09 -7.0776997e-09 -380.52446 0 77321 -380.52446 -380.52446 2.9281721e-09 5.0147791e-09 7.022634e-10 3.0674738e-09 -380.52446 0 Loop time of 1.02321 on 1 procs for 899 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 = -380.524427587 -380.524462279 -380.524462279 Force two-norm initial, final = 0.109474 6.42954e-12 Force max component initial, final = 0.0818666 4.37929e-12 Final line search alpha, max atom move = 1 4.37929e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.886 | 0.886 | 0.886 | 0.0 | 86.59 Neigh | 0.014811 | 0.014811 | 0.014811 | 0.0 | 1.45 Comm | 0.028532 | 0.028532 | 0.028532 | 0.0 | 2.79 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.09271 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77321 -380.51447 -380.51447 34.309433 -52.720069 66.167371 89.480997 -380.51447 0 77400 -380.5145 -380.5145 -0.068917248 -0.050407193 0.14546273 -0.30180728 -380.5145 0 77500 -380.5145 -380.5145 -0.0091745977 -0.0058338253 -0.011355701 -0.010334267 -380.5145 0 77600 -380.5145 -380.5145 -0.00048970038 -0.00052134864 -0.00046936734 -0.00047838517 -380.5145 0 77700 -380.5145 -380.5145 -5.4118257e-08 3.4985508e-07 3.4528856e-07 -8.5749841e-07 -380.5145 0 77800 -380.5145 -380.5145 -1.7039837e-08 -1.9686623e-08 -1.5997394e-08 -1.5435492e-08 -380.5145 0 77871 -380.5145 -380.5145 1.3168835e-08 -5.2731538e-09 3.7318931e-08 7.4607294e-09 -380.5145 0 Loop time of 0.573563 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.514471051 -380.514503382 -380.514503382 Force two-norm initial, final = 0.108745 3.40214e-11 Force max component initial, final = 0.0781385 3.25884e-11 Final line search alpha, max atom move = 1 3.25884e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50063 | 0.50063 | 0.50063 | 0.0 | 87.28 Neigh | 0.0057793 | 0.0057793 | 0.0057793 | 0.0 | 1.01 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 2.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.05059 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77871 -380.50463 -380.50463 28.302853 -62.811694 62.50662 85.213632 -380.50463 0 77900 -380.50466 -380.50466 11.949004 10.621659 5.6248278 19.600527 -380.50466 0 78000 -380.50466 -380.50466 0.016069208 -0.22059921 0.40104879 -0.13224195 -380.50466 0 78100 -380.50466 -380.50466 -0.20794291 -0.26335827 -0.11054995 -0.24992049 -380.50466 0 78200 -380.50466 -380.50466 -0.038175954 -0.0091833768 -0.12645241 0.021107925 -380.50466 0 78300 -380.50466 -380.50466 3.0362864e-05 2.9155088e-05 2.3559222e-05 3.8374283e-05 -380.50466 0 78400 -380.50466 -380.50466 -6.0112309e-08 -6.6576552e-08 -7.4931631e-08 -3.8828743e-08 -380.50466 0 78403 -380.50466 -380.50466 1.0868323e-08 9.9156454e-09 1.4104351e-08 8.5849724e-09 -380.50466 0 Loop time of 0.588645 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.504628731 -380.504658795 -380.504658795 Force two-norm initial, final = 0.108446 2.27425e-11 Force max component initial, final = 0.0744142 1.23168e-11 Final line search alpha, max atom move = 1 1.23168e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.509 | 0.509 | 0.509 | 0.0 | 86.47 Neigh | 0.0094838 | 0.0094838 | 0.0094838 | 0.0 | 1.61 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 2.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.05288 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78403 -380.49492 -380.49492 23.332466 -70.242327 59.045106 81.194618 -380.49492 0 78500 -380.49495 -380.49495 -0.16339928 0.031963664 1.4610276 -1.9831891 -380.49495 0 78600 -380.49495 -380.49495 -0.00066588614 -0.10284389 0.0038888008 0.096957426 -380.49495 0 78700 -380.49495 -380.49495 -0.0011609787 -0.0013327486 -0.00049648509 -0.0016537024 -380.49495 0 78800 -380.49495 -380.49495 4.9498562e-06 2.7706211e-05 -1.1083778e-05 -1.7728653e-06 -380.49495 0 78900 -380.49495 -380.49495 1.2485755e-08 -3.1634841e-08 1.0602071e-07 -3.6928598e-08 -380.49495 0 79000 -380.49495 -380.49495 -1.5256445e-09 3.0645567e-09 -2.4577547e-08 1.6936057e-08 -380.49495 0 79002 -380.49495 -380.49495 1.1033624e-08 1.2102856e-08 1.7818026e-08 3.1799905e-09 -380.49495 0 Loop time of 0.633848 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494921146 -380.494949171 -380.494949171 Force two-norm initial, final = 0.107988 2.22449e-11 Force max component initial, final = 0.0709063 1.55601e-11 Final line search alpha, max atom move = 1 1.55601e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55402 | 0.55402 | 0.55402 | 0.0 | 87.41 Neigh | 0.0049419 | 0.0049419 | 0.0049419 | 0.0 | 0.78 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 2.77 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.09 Other | | 0.05664 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 79002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79002 -380.48538 -380.48538 19.262625 -75.348664 55.743684 77.392855 -380.48538 0 79100 -380.4854 -380.4854 -2.0522096 -1.5368702 -3.6378318 -0.98192665 -380.4854 0 79200 -380.4854 -380.4854 1.2714129 0.21888843 1.5823026 2.0130476 -380.4854 0 79300 -380.4854 -380.4854 -0.13875569 0.19490262 -0.16783629 -0.44333341 -380.4854 0 79400 -380.4854 -380.4854 0.0028707239 0.005926398 0.0047101547 -0.002024381 -380.4854 0 79500 -380.4854 -380.4854 1.558378e-05 0.0002597076 -1.288354e-05 -0.00020007272 -380.4854 0 79600 -380.4854 -380.4854 2.2380627e-06 2.9572734e-06 2.1016427e-06 1.655272e-06 -380.4854 0 79696 -380.4854 -380.4854 5.5495331e-09 -1.7985742e-09 9.7963817e-09 8.6507918e-09 -380.4854 0 Loop time of 0.761188 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.48537614 -380.48540228 -380.48540228 Force two-norm initial, final = 0.107052 1.28466e-11 Force max component initial, final = 0.0675877 8.55516e-12 Final line search alpha, max atom move = 1 8.55516e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6654 | 0.6654 | 0.6654 | 0.0 | 87.42 Neigh | 0.0050054 | 0.0050054 | 0.0050054 | 0.0 | 0.66 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 2.78 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.09 Other | | 0.06879 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79696 -380.47603 -380.47603 15.941681 -78.453955 52.557235 73.721763 -380.47603 0 79700 -380.47604 -380.47604 -89.242952 -96.734478 -90.008302 -80.986076 -380.47604 0 79800 -380.47605 -380.47605 0.22058956 1.9929418 -2.3813546 1.0501814 -380.47605 0 79900 -380.47605 -380.47605 0.072796573 -1.0457013 0.6672501 0.59684089 -380.47605 0 80000 -380.47605 -380.47605 -0.078098166 -0.081051356 0.20605572 -0.35929887 -380.47605 0 80100 -380.47605 -380.47605 0.002814989 -0.0023313873 0.0085837423 0.0021926121 -380.47605 0 80200 -380.47605 -380.47605 -0.00019564984 -6.867249e-05 -0.00033106509 -0.00018721195 -380.47605 0 80300 -380.47605 -380.47605 -2.4819101e-08 -8.6255129e-08 -8.7925613e-08 9.972344e-08 -380.47605 0 80344 -380.47605 -380.47605 -3.9903716e-09 7.1571203e-09 -1.1923522e-09 -1.7935883e-08 -380.47605 0 Loop time of 0.702277 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.476027052 -380.476051384 -380.476051384 Force two-norm initial, final = 0.105457 2.8574e-11 Force max component initial, final = 0.0685157 1.56634e-11 Final line search alpha, max atom move = 1 1.56634e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61255 | 0.61255 | 0.61255 | 0.0 | 87.22 Neigh | 0.0052061 | 0.0052061 | 0.0052061 | 0.0 | 0.74 Comm | 0.019669 | 0.019669 | 0.019669 | 0.0 | 2.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.09 Other | | 0.06405 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80344 -380.46691 -380.46691 13.248354 -79.833523 49.456014 70.122572 -380.46691 0 80400 -380.46693 -380.46693 2.2808124 3.6428171 1.9582337 1.2413864 -380.46693 0 80500 -380.46693 -380.46693 0.78153861 0.70447261 -0.54807202 2.1882152 -380.46693 0 80600 -380.46693 -380.46693 0.11279037 0.03552894 0.077106294 0.22573587 -380.46693 0 80700 -380.46693 -380.46693 -0.0022658721 -0.034386537 -0.032670279 0.0602592 -380.46693 0 80800 -380.46693 -380.46693 -0.0039719788 -0.0021159372 -0.0062260709 -0.0035739283 -380.46693 0 80900 -380.46693 -380.46693 2.2353694e-07 3.6287541e-07 1.0652544e-06 -7.5751902e-07 -380.46693 0 81000 -380.46693 -380.46693 -5.5269848e-10 4.0591571e-09 -7.8874942e-09 2.1702416e-09 -380.46693 0 81004 -380.46693 -380.46693 3.5188616e-08 2.7380262e-08 1.8916847e-08 5.926874e-08 -380.46693 0 Loop time of 0.744282 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.466911308 -380.466933868 -380.466933868 Force two-norm initial, final = 0.103132 5.95905e-11 Force max component initial, final = 0.0697217 5.17602e-11 Final line search alpha, max atom move = 1 5.17602e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65004 | 0.65004 | 0.65004 | 0.0 | 87.34 Neigh | 0.0039394 | 0.0039394 | 0.0039394 | 0.0 | 0.53 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 2.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.06902 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 81004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81004 -380.45807 -380.45807 11.076655 -79.732722 46.415812 66.546873 -380.45807 0 81100 -380.45809 -380.45809 -0.028432189 -0.1459368 0.63995991 -0.57931968 -380.45809 0 81200 -380.45809 -380.45809 -0.29204291 -0.23424128 -0.44105 -0.20083746 -380.45809 0 81300 -380.45809 -380.45809 0.0057782329 -0.031548504 0.013669409 0.035213794 -380.45809 0 81400 -380.45809 -380.45809 2.9609366e-05 8.2354572e-05 -3.7293636e-05 4.3767161e-05 -380.45809 0 81500 -380.45809 -380.45809 -8.6200816e-08 -8.3137293e-08 -5.9736194e-08 -1.1572896e-07 -380.45809 0 81523 -380.45809 -380.45809 9.8664811e-08 1.1668992e-07 1.0768787e-07 7.1616641e-08 -380.45809 0 Loop time of 0.564021 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458069244 -380.458090039 -380.458090039 Force two-norm initial, final = 0.100072 1.52485e-10 Force max component initial, final = 0.0696347 1.01918e-10 Final line search alpha, max atom move = 1 1.01918e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49252 | 0.49252 | 0.49252 | 0.0 | 87.32 Neigh | 0.003231 | 0.003231 | 0.003231 | 0.0 | 0.57 Comm | 0.015933 | 0.015933 | 0.015933 | 0.0 | 2.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.05171 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 81523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81523 -380.44954 -380.44954 9.3331219 -78.371063 43.416603 62.953825 -380.44954 0 81600 -380.44956 -380.44956 0.033790377 0.091904738 -0.08792321 0.097389603 -380.44956 0 81700 -380.44956 -380.44956 -0.00030780202 0.0034301732 0.00028398265 -0.0046375619 -380.44956 0 81800 -380.44956 -380.44956 -4.9268125e-05 -3.6781357e-05 -2.3797491e-05 -8.7225527e-05 -380.44956 0 81900 -380.44956 -380.44956 -1.0747047e-06 -9.9909462e-07 -1.1415221e-06 -1.0834974e-06 -380.44956 0 82000 -380.44956 -380.44956 -1.2838416e-08 -1.6859309e-08 1.3707686e-08 -3.5363624e-08 -380.44956 0 82021 -380.44956 -380.44956 -1.1434949e-09 3.7422851e-10 -1.0241358e-09 -2.7805775e-09 -380.44956 0 Loop time of 0.514198 on 1 procs for 498 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 = -380.449543049 -380.449562076 -380.449562076 Force two-norm initial, final = 0.0963139 6.13961e-12 Force max component initial, final = 0.0684465 2.42839e-12 Final line search alpha, max atom move = 1 2.42839e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45002 | 0.45002 | 0.45002 | 0.0 | 87.52 Neigh | 0.0028105 | 0.0028105 | 0.0028105 | 0.0 | 0.55 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.79 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.11 Other | | 0.04633 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82021 -380.44138 -380.44138 7.9355561 -75.94473 40.44189 59.309508 -380.44138 0 82100 -380.44139 -380.44139 0.32289848 0.85701861 1.0762335 -0.96455672 -380.44139 0 82200 -380.44139 -380.44139 0.019001459 0.010531125 0.02545935 0.021013902 -380.44139 0 82300 -380.44139 -380.44139 -8.0440316e-05 -0.00035833157 1.5940332e-05 0.00010107029 -380.44139 0 82400 -380.44139 -380.44139 -5.7705365e-07 2.9714827e-06 -3.1717602e-06 -1.5308835e-06 -380.44139 0 82458 -380.44139 -380.44139 -4.6902681e-09 -3.7076866e-08 2.0329281e-08 2.6767808e-09 -380.44139 0 Loop time of 0.472771 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.441375822 -380.441393072 -380.441393072 Force two-norm initial, final = 0.0919113 1.15424e-10 Force max component initial, final = 0.0663282 3.2384e-11 Final line search alpha, max atom move = 1 3.2384e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41155 | 0.41155 | 0.41155 | 0.0 | 87.05 Neigh | 0.0046012 | 0.0046012 | 0.0046012 | 0.0 | 0.97 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.82 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.10 Other | | 0.04273 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82458 -380.43361 -380.43361 6.8125317 -72.628119 37.478871 55.586843 -380.43361 0 82500 -380.43363 -380.43363 -1.3841342 -0.85851817 3.8932531 -7.1871375 -380.43363 0 82600 -380.43363 -380.43363 -0.34067971 -0.38205862 -0.25003444 -0.38994609 -380.43363 0 82652 -380.43363 -380.43363 -0.18216984 -0.2308582 -0.2150459 -0.1006054 -380.43363 0 Loop time of 0.216899 on 1 procs for 194 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433610724 -380.433626191 -380.433626191 Force two-norm initial, final = 0.0869305 0.000301996 Force max component initial, final = 0.0634324 0.00020164 Final line search alpha, max atom move = 1 0.00020164 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18532 | 0.18532 | 0.18532 | 0.0 | 85.44 Neigh | 0.0060418 | 0.0060418 | 0.0060418 | 0.0 | 2.79 Comm | 0.0061762 | 0.0061762 | 0.0061762 | 0.0 | 2.85 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.10 Other | | 0.01911 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82652 -380.42629 -380.42629 5.7182787 -68.809869 34.302639 51.662067 -380.42629 0 82700 -380.4263 -380.4263 0.22839089 0.27181944 -1.0553942 1.4687474 -380.4263 0 82800 -380.4263 -380.4263 -0.041078527 -0.0059816483 -0.0018803356 -0.1153736 -380.4263 0 82900 -380.4263 -380.4263 -0.0010989996 -0.0012541276 -0.0013403535 -0.00070251772 -380.4263 0 83000 -380.4263 -380.4263 -8.3276141e-07 -1.3174072e-05 1.9656665e-05 -8.980877e-06 -380.4263 0 83100 -380.4263 -380.4263 -3.3297126e-09 -5.4151611e-09 1.6861488e-09 -6.2601254e-09 -380.4263 0 83168 -380.4263 -380.4263 -1.0229672e-08 -9.9983217e-09 -1.178053e-08 -8.9101648e-09 -380.4263 0 Loop time of 0.573767 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426290132 -380.426303923 -380.426303923 Force two-norm initial, final = 0.0814777 1.60952e-11 Force max component initial, final = 0.0600982 1.0289e-11 Final line search alpha, max atom move = 1 1.0289e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4998 | 0.4998 | 0.4998 | 0.0 | 87.11 Neigh | 0.004369 | 0.004369 | 0.004369 | 0.0 | 0.76 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.0523 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 83168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83168 -380.41946 -380.41946 5.1515035 -63.923497 31.550645 47.827362 -380.41946 0 83200 -380.41947 -380.41947 -1.3452971 -0.83298904 -1.9309268 -1.2719755 -380.41947 0 83300 -380.41947 -380.41947 -0.038568392 0.60352296 -0.35180929 -0.36741885 -380.41947 0 83400 -380.41947 -380.41947 -0.034520003 0.0057492557 -0.05705772 -0.052251546 -380.41947 0 83500 -380.41947 -380.41947 -0.00478968 -0.0024275675 -0.0053042294 -0.006637243 -380.41947 0 83600 -380.41947 -380.41947 -1.24033e-07 -6.3157255e-07 5.640456e-07 -3.0457204e-07 -380.41947 0 83700 -380.41947 -380.41947 2.2632964e-08 3.38039e-08 5.8402894e-09 2.8254703e-08 -380.41947 0 83800 -380.41947 -380.41947 -2.3237226e-09 4.9621922e-09 -1.2188551e-08 2.5519058e-10 -380.41947 0 83879 -380.41947 -380.41947 -3.4880843e-10 4.4569149e-10 -1.7733318e-09 2.8121501e-10 -380.41947 0 Loop time of 0.767287 on 1 procs for 711 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 = -380.419455469 -380.419467409 -380.419467409 Force two-norm initial, final = 0.0755113 1.97325e-12 Force max component initial, final = 0.0558311 1.54882e-12 Final line search alpha, max atom move = 1 1.54882e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67089 | 0.67089 | 0.67089 | 0.0 | 87.44 Neigh | 0.0046074 | 0.0046074 | 0.0046074 | 0.0 | 0.60 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 2.79 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06956 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 83879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83879 -380.41315 -380.41315 4.5154873 -58.789682 28.572601 43.763543 -380.41315 0 83900 -380.41315 -380.41315 1.4427958 1.4981277 1.3984499 1.4318097 -380.41315 0 84000 -380.41316 -380.41316 0.18983895 0.15189736 -0.13282591 0.5504454 -380.41316 0 84100 -380.41316 -380.41316 0.11227578 0.046584249 -0.11691009 0.4071532 -380.41316 0 84200 -380.41316 -380.41316 0.097001109 -0.17961928 0.072204675 0.39841794 -380.41316 0 84300 -380.41316 -380.41316 0.0014103116 0.0022555163 -0.0080629093 0.010038328 -380.41316 0 84335 -380.41316 -380.41316 -0.00050827074 -0.001824776 0.0019849357 -0.001684972 -380.41316 0 Loop time of 0.500273 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413145641 -380.413155871 -380.413155871 Force two-norm initial, final = 0.069206 2.79065e-06 Force max component initial, final = 0.0513477 1.73366e-06 Final line search alpha, max atom move = 1 1.73366e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43575 | 0.43575 | 0.43575 | 0.0 | 87.10 Neigh | 0.0052338 | 0.0052338 | 0.0052338 | 0.0 | 1.05 Comm | 0.013905 | 0.013905 | 0.013905 | 0.0 | 2.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.04475 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84335 -380.4074 -380.4074 3.9574457 -53.277753 25.583345 39.566745 -380.4074 0 84400 -380.40741 -380.40741 0.39588657 0.55950404 0.63117615 -0.0030204856 -380.40741 0 84500 -380.40741 -380.40741 0.057050526 0.12578522 0.089006749 -0.043640391 -380.40741 0 84600 -380.40741 -380.40741 0.073839323 0.19495807 0.036669012 -0.010109113 -380.40741 0 84700 -380.40741 -380.40741 0.0040572705 -0.034317873 -0.0041995408 0.050689225 -380.40741 0 84800 -380.40741 -380.40741 1.709507e-08 -9.9452856e-07 8.663687e-07 1.7944506e-07 -380.40741 0 84900 -380.40741 -380.40741 -4.2427166e-09 1.6549596e-08 -2.5327183e-08 -3.9505634e-09 -380.40741 0 84973 -380.40741 -380.40741 -4.8160206e-10 -3.8940567e-09 4.5670951e-10 1.992541e-09 -380.40741 0 Loop time of 0.713658 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40739752 -380.407406105 -380.407406105 Force two-norm initial, final = 0.0625866 4.86141e-12 Force max component initial, final = 0.0465339 3.4013e-12 Final line search alpha, max atom move = 1 3.4013e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62387 | 0.62387 | 0.62387 | 0.0 | 87.42 Neigh | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.48 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 2.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.10 Other | | 0.06544 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84973 -380.40225 -380.40225 3.450583 -47.468064 22.577408 35.242404 -380.40225 0 85000 -380.40225 -380.40225 0.11087889 -0.67400659 1.3320685 -0.32542524 -380.40225 0 85100 -380.40225 -380.40225 0.13931242 -0.27942337 -0.2804602 0.97782083 -380.40225 0 85200 -380.40225 -380.40225 0.057368881 -0.19880942 0.16116873 0.20974733 -380.40225 0 85300 -380.40225 -380.40225 0.026371911 0.13163826 -0.18235561 0.12983309 -380.40225 0 85400 -380.40225 -380.40225 0.031193316 0.029571235 0.023420259 0.040588454 -380.40225 0 85500 -380.40225 -380.40225 0.0020296122 -0.000170551 0.0037203811 0.0025390066 -380.40225 0 85600 -380.40225 -380.40225 3.3729871e-06 7.2208477e-06 5.2598525e-06 -2.3617387e-06 -380.40225 0 85700 -380.40225 -380.40225 -3.5905019e-09 -1.1027949e-07 3.69737e-07 -2.7022902e-07 -380.40225 0 85773 -380.40225 -380.40225 -1.1064995e-08 -7.6596415e-09 -1.672497e-08 -8.8103746e-09 -380.40225 0 Loop time of 0.908824 on 1 procs for 800 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 = -380.402245013 -380.402252044 -380.402252044 Force two-norm initial, final = 0.0557055 1.95927e-11 Force max component initial, final = 0.04146 1.4608e-11 Final line search alpha, max atom move = 1 1.4608e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79366 | 0.79366 | 0.79366 | 0.0 | 87.33 Neigh | 0.0038657 | 0.0038657 | 0.0038657 | 0.0 | 0.43 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 2.79 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.09 Other | | 0.08496 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85773 -380.39772 -380.39772 2.971999 -41.437574 19.563329 30.790241 -380.39772 0 85800 -380.39772 -380.39772 1.2862456 0.75127564 1.8965326 1.2109285 -380.39772 0 85900 -380.39772 -380.39772 0.076005127 0.18429281 0.015960452 0.027762117 -380.39772 0 86000 -380.39772 -380.39772 -0.06206335 -0.073383557 -0.039395154 -0.073411339 -380.39772 0 86100 -380.39772 -380.39772 0.0024556568 0.0014193706 0.0030728838 0.002874716 -380.39772 0 86200 -380.39772 -380.39772 -5.8027364e-08 6.8383759e-06 7.949664e-06 -1.4962122e-05 -380.39772 0 86300 -380.39772 -380.39772 -2.4830369e-08 -4.7605454e-08 -1.379362e-08 -1.3092032e-08 -380.39772 0 86400 -380.39772 -380.39772 4.7650912e-09 3.0192427e-09 6.1807095e-09 5.0953214e-09 -380.39772 0 86403 -380.39772 -380.39772 1.5451319e-09 -3.162583e-09 -2.2607458e-09 1.0058724e-08 -380.39772 0 Loop time of 0.697558 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.397718796 -380.397724392 -380.397724392 Force two-norm initial, final = 0.0486155 9.72008e-12 Force max component initial, final = 0.036193 8.78551e-12 Final line search alpha, max atom move = 1 8.78551e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6115 | 0.6115 | 0.6115 | 0.0 | 87.66 Neigh | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.17 Comm | 0.019586 | 0.019586 | 0.019586 | 0.0 | 2.81 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.11 Other | | 0.06443 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 86403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86403 -380.39385 -380.39385 2.5071233 -35.242892 16.543518 26.220744 -380.39385 0 86500 -380.39385 -380.39385 -0.030756214 0.059460331 -0.16671069 0.01498172 -380.39385 0 86600 -380.39385 -380.39385 -0.37987865 -0.041204534 -0.60302268 -0.49540874 -380.39385 0 86700 -380.39385 -380.39385 -0.0073376842 0.018222332 -0.029364053 -0.010871332 -380.39385 0 86800 -380.39385 -380.39385 -0.0036564588 -0.010157784 -0.0043080804 0.0034964883 -380.39385 0 86900 -380.39385 -380.39385 4.9755701e-08 -1.753169e-07 2.5729348e-07 6.7290522e-08 -380.39385 0 87000 -380.39385 -380.39385 -5.2169567e-08 -2.3799951e-08 -1.3921245e-07 6.5036983e-09 -380.39385 0 87062 -380.39385 -380.39385 1.5731922e-09 1.209485e-09 3.0523825e-09 4.5770901e-10 -380.39385 0 Loop time of 0.733908 on 1 procs for 659 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 = -380.393846009 -380.393850316 -380.393850316 Force two-norm initial, final = 0.0413604 3.41228e-12 Force max component initial, final = 0.0307826 2.66607e-12 Final line search alpha, max atom move = 1 2.66607e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64413 | 0.64413 | 0.64413 | 0.0 | 87.77 Neigh | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 2.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06777 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 87062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87062 -380.39065 -380.39065 2.046128 -28.930479 13.522442 21.546421 -380.39065 0 87100 -380.39065 -380.39065 0.65403326 -0.11340239 0.99981152 1.0756906 -380.39065 0 87200 -380.39065 -380.39065 0.087110239 0.21019166 -0.010248788 0.061387849 -380.39065 0 87300 -380.39065 -380.39065 -6.1442956e-05 0.0019097702 0.0075714514 -0.0096655504 -380.39065 0 87400 -380.39065 -380.39065 -0.00069762947 -0.0014362337 -0.00033712598 -0.00031952872 -380.39065 0 87500 -380.39065 -380.39065 -5.17069e-09 2.8317535e-08 2.1659342e-08 -6.5488947e-08 -380.39065 0 87547 -380.39065 -380.39065 1.5709739e-09 -3.2854115e-09 -6.6936596e-09 1.4691993e-08 -380.39065 0 Loop time of 0.524316 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.390649997 -380.390653187 -380.390653187 Force two-norm initial, final = 0.03398 2.31231e-11 Force max component initial, final = 0.0252692 1.28325e-11 Final line search alpha, max atom move = 1 1.28325e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46163 | 0.46163 | 0.46163 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 2.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04773 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 87547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87547 -380.38815 -380.38815 1.5791362 -22.538372 10.495113 16.780668 -380.38815 0 87600 -380.38815 -380.38815 0.62942504 1.8771733 0.12923785 -0.118136 -380.38815 0 87700 -380.38815 -380.38815 0.089447279 0.0022709804 0.15452102 0.11154984 -380.38815 0 87800 -380.38815 -380.38815 1.5094516e-05 0.00040193586 -0.001068423 0.00071177068 -380.38815 0 87900 -380.38815 -380.38815 4.9181836e-06 -4.7281783e-05 4.1043301e-05 2.0993033e-05 -380.38815 0 87960 -380.38815 -380.38815 -1.5034495e-08 4.0437037e-08 -6.8604198e-08 -1.6936325e-08 -380.38815 0 Loop time of 0.458794 on 1 procs for 413 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 = -380.388150108 -380.388152374 -380.388152374 Force two-norm initial, final = 0.0265094 2.69062e-10 Force max component initial, final = 0.0196862 5.99223e-11 Final line search alpha, max atom move = 1 5.99223e-11 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40365 | 0.40365 | 0.40365 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012642 | 0.012642 | 0.012642 | 0.0 | 2.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.04199 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 87960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87960 -380.38636 -380.38636 1.1028701 -16.094997 7.4630675 11.94054 -380.38636 0 88000 -380.38636 -380.38636 0.81475198 0.68083954 0.94769539 0.815721 -380.38636 0 88100 -380.38636 -380.38636 -0.30319372 -0.20179165 -0.41938871 -0.2884008 -380.38636 0 88200 -380.38636 -380.38636 0.00042487811 0.00023604499 0.0032739101 -0.0022353207 -380.38636 0 88300 -380.38636 -380.38636 1.4423544e-06 2.6544957e-06 -1.2784311e-05 1.4456878e-05 -380.38636 0 88400 -380.38636 -380.38636 -5.6303472e-08 -6.5256874e-08 -3.1198037e-08 -7.2455505e-08 -380.38636 0 88476 -380.38636 -380.38636 -2.4377038e-09 -1.5742093e-09 6.4893324e-09 -1.2228234e-08 -380.38636 0 Loop time of 0.567075 on 1 procs for 516 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.386361514 -380.386363072 -380.386363072 Force two-norm initial, final = 0.0189888 1.5711e-11 Force max component initial, final = 0.0140582 1.06807e-11 Final line search alpha, max atom move = 1 1.06807e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49903 | 0.49903 | 0.49903 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 2.76 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.05176 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 88476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88476 -380.3853 -380.3853 0.61951267 -9.6207308 4.4330739 7.0461949 -380.3853 0 88500 -380.3853 -380.3853 -1.3587842 -2.9819152 -1.5890502 0.49461289 -380.3853 0 88600 -380.3853 -380.3853 0.0012531681 -0.016746037 0.012954953 0.0075505884 -380.3853 0 88700 -380.3853 -380.3853 -2.1693089e-05 1.3076467e-06 -5.7300094e-05 -9.0868211e-06 -380.3853 0 88800 -380.3853 -380.3853 -2.1534436e-07 7.9086683e-06 -5.1162195e-06 -3.438482e-06 -380.3853 0 88900 -380.3853 -380.3853 2.1727664e-09 4.5297837e-10 -5.8511028e-09 1.1916424e-08 -380.3853 0 88956 -380.3853 -380.3853 4.6002863e-09 4.1868677e-09 2.9756552e-09 6.638336e-09 -380.3853 0 Loop time of 0.528636 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.385295097 -380.385296178 -380.385296178 Force two-norm initial, final = 0.0114899 7.87155e-12 Force max component initial, final = 0.0084033 5.79828e-12 Final line search alpha, max atom move = 1 5.79828e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46472 | 0.46472 | 0.46472 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 2.76 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.04871 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 88956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88956 -380.38496 -380.38496 0.13052022 -3.1322609 1.4059533 2.1178682 -380.38496 0 89000 -380.38496 -380.38496 0.19887714 0.23124253 0.21111207 0.15427682 -380.38496 0 89100 -380.38496 -380.38496 -7.2534762e-05 -0.0011736248 0.00056249727 0.00039352322 -380.38496 0 89200 -380.38496 -380.38496 0.00086686569 0.0009459333 0.0011226664 0.00053199743 -380.38496 0 89300 -380.38496 -380.38496 -1.261511e-06 -5.1388208e-07 3.1333792e-06 -6.4040303e-06 -380.38496 0 89400 -380.38496 -380.38496 2.5279811e-09 -1.3240607e-08 -9.6912901e-09 3.051584e-08 -380.38496 0 89500 -380.38496 -380.38496 -1.725232e-08 -1.1171994e-08 -1.9947473e-08 -2.0637493e-08 -380.38496 0 89502 -380.38496 -380.38496 3.7797268e-09 2.2941233e-09 3.1374954e-09 5.9075618e-09 -380.38496 0 Loop time of 0.592285 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384957363 -380.38495821 -380.38495821 Force two-norm initial, final = 0.00440531 7.07936e-12 Force max component initial, final = 0.0027359 5.16001e-12 Final line search alpha, max atom move = 1 5.16001e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52032 | 0.52032 | 0.52032 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016576 | 0.016576 | 0.016576 | 0.0 | 2.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.10 Other | | 0.05468 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 89502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89502 -380.38535 -380.38535 -0.36350059 3.3561638 -1.6227541 -2.8239115 -380.38535 0 89600 -380.38535 -380.38535 0.03080611 -0.30679858 -0.12033181 0.51954872 -380.38535 0 89700 -380.38535 -380.38535 0.024650053 -0.26894539 -0.017832111 0.36072766 -380.38535 0 89800 -380.38535 -380.38535 0.022927891 -0.0622772 -0.069728235 0.20078911 -380.38535 0 89900 -380.38535 -380.38535 -0.012823143 0.1032804 -0.14666426 0.0049144398 -380.38535 0 90000 -380.38535 -380.38535 -7.6913622e-07 0.00021750777 -0.00018393528 -3.5879893e-05 -380.38535 0 90100 -380.38535 -380.38535 7.524694e-06 1.3056746e-05 1.167153e-05 -2.1541936e-06 -380.38535 0 90144 -380.38535 -380.38535 -1.4472824e-07 6.5508253e-08 -6.6221823e-07 1.6252525e-07 -380.38535 0 Loop time of 0.687196 on 1 procs for 642 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.385350385 -380.385351245 -380.385351245 Force two-norm initial, final = 0.00487612 6.00504e-10 Force max component initial, final = 0.00293147 5.78421e-10 Final line search alpha, max atom move = 1 5.78421e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60416 | 0.60416 | 0.60416 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019049 | 0.019049 | 0.019049 | 0.0 | 2.77 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06323 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 90144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90144 -380.38647 -380.38647 -0.85809009 9.8325734 -4.6496774 -7.7571662 -380.38647 0 90200 -380.38647 -380.38647 -0.20891777 -0.11527297 -0.62212686 0.11064653 -380.38647 0 90300 -380.38647 -380.38647 0.028998069 -0.084705589 0.050239662 0.12146013 -380.38647 0 90400 -380.38647 -380.38647 0.010418968 0.012273711 0.0030323768 0.015950817 -380.38647 0 90500 -380.38647 -380.38647 -8.3106253e-05 -0.0014388613 -0.0003513135 0.001540856 -380.38647 0 90600 -380.38647 -380.38647 -1.7457799e-07 -1.6106109e-07 -1.5225143e-07 -2.1042146e-07 -380.38647 0 90684 -380.38647 -380.38647 3.8331608e-09 3.9050513e-09 2.5327391e-09 5.0616919e-09 -380.38647 0 Loop time of 0.587257 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.386471779 -380.386472899 -380.386472899 Force two-norm initial, final = 0.0120411 6.9879e-12 Force max component initial, final = 0.00858835 4.4212e-12 Final line search alpha, max atom move = 1 4.4212e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51597 | 0.51597 | 0.51597 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 2.79 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.05424 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 90684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90684 -380.38831 -380.38831 -1.3526658 16.282855 -7.6793941 -12.661458 -380.38831 0 90700 -380.38832 -380.38832 -1.7613914 -1.1800995 -2.7713897 -1.332685 -380.38832 0 90800 -380.38832 -380.38832 1.1680681 1.6274047 0.42096824 1.4558314 -380.38832 0 90900 -380.38832 -380.38832 0.4793149 0.72413708 0.24670674 0.46710087 -380.38832 0 91000 -380.38832 -380.38832 0.16009919 0.25797046 0.068255322 0.15407179 -380.38832 0 91100 -380.38832 -380.38832 -0.0006097679 -0.00058173605 -0.00058459199 -0.00066297565 -380.38832 0 91200 -380.38832 -380.38832 -5.6166957e-08 1.6360246e-06 8.815001e-07 -2.6860256e-06 -380.38832 0 91262 -380.38832 -380.38832 1.0583635e-07 1.7794619e-07 6.9651153e-08 6.9911721e-08 -380.38832 0 Loop time of 0.622179 on 1 procs for 578 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 = -380.388314729 -380.388316352 -380.388316352 Force two-norm initial, final = 0.0195383 1.78005e-10 Force max component initial, final = 0.0142224 1.55426e-10 Final line search alpha, max atom move = 1 1.55426e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54583 | 0.54583 | 0.54583 | 0.0 | 87.73 Neigh | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.13 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 2.79 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.05742 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91262 -380.39087 -380.39087 -1.8450712 22.691245 -10.710461 -17.515998 -380.39087 0 91300 -380.39087 -380.39087 -0.40107511 -1.5466249 0.22009242 0.12330708 -380.39087 0 91400 -380.39087 -380.39087 -0.34728342 -0.56391317 0.25190456 -0.72984167 -380.39087 0 91500 -380.39087 -380.39087 0.14560688 0.25938834 -0.17135462 0.34878691 -380.39087 0 91600 -380.39087 -380.39087 -0.016457362 -0.22114785 0.04836871 0.12340706 -380.39087 0 91700 -380.39087 -380.39087 -0.0016119651 -0.0015774998 -0.0017108059 -0.0015475897 -380.39087 0 91800 -380.39087 -380.39087 -3.0425777e-05 1.5688957e-05 5.3013004e-06 -0.00011226759 -380.39087 0 91900 -380.39087 -380.39087 -2.051e-09 1.5035855e-08 -1.0137042e-08 -1.1051813e-08 -380.39087 0 92000 -380.39087 -380.39087 -5.6154116e-10 1.1957148e-08 1.2548755e-09 -1.4896647e-08 -380.39087 0 92100 -380.39087 -380.39087 -1.7258529e-09 -3.3193017e-09 -4.0891507e-10 -1.4493419e-09 -380.39087 0 92111 -380.39087 -380.39087 -9.5236409e-10 2.1896782e-09 -4.5796148e-09 -4.6715575e-10 -380.39087 0 Loop time of 0.92432 on 1 procs for 849 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 = -380.390868049 -380.390870406 -380.390870406 Force two-norm initial, final = 0.0270454 4.68866e-12 Force max component initial, final = 0.0198198 4.0001e-12 Final line search alpha, max atom move = 1 4.0001e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81164 | 0.81164 | 0.81164 | 0.0 | 87.81 Neigh | 0.0021181 | 0.0021181 | 0.0021181 | 0.0 | 0.23 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 2.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.08388 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 92111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92111 -380.39412 -380.39412 -2.3328537 29.038023 -13.736131 -22.300453 -380.39412 0 92200 -380.39412 -380.39412 0.75808381 0.59178833 0.44938251 1.2330806 -380.39412 0 92300 -380.39412 -380.39412 0.20500616 0.34682834 0.29564289 -0.027452759 -380.39412 0 92400 -380.39412 -380.39412 -0.15556348 0.088291692 -0.24898671 -0.30599542 -380.39412 0 92500 -380.39412 -380.39412 0.00058304762 -0.0028363349 0.0020334692 0.0025520086 -380.39412 0 92600 -380.39412 -380.39412 -9.4698887e-06 -1.6434221e-05 -1.6922774e-05 4.9473291e-06 -380.39412 0 92700 -380.39412 -380.39412 -3.3957634e-08 4.9139333e-08 -2.4061646e-07 8.9604225e-08 -380.39412 0 92747 -380.39412 -380.39412 4.6554404e-08 -2.2844054e-08 8.1647148e-08 8.0860119e-08 -380.39412 0 Loop time of 0.677726 on 1 procs for 636 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 = -380.39411627 -380.394119575 -380.394119575 Force two-norm initial, final = 0.0344963 1.06545e-10 Force max component initial, final = 0.0253633 7.1315e-11 Final line search alpha, max atom move = 1 7.1315e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5959 | 0.5959 | 0.5959 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 2.80 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.10 Other | | 0.0621 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 92747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92747 -380.39804 -380.39804 -2.8189802 35.295768 -16.755356 -26.997353 -380.39804 0 92800 -380.39804 -380.39804 -3.9480238 -4.9136182 -4.0165241 -2.9139289 -380.39804 0 92900 -380.39804 -380.39804 -0.26893889 -0.09757704 -0.36285988 -0.34637974 -380.39804 0 93000 -380.39804 -380.39804 -0.0062523318 -0.012294746 0.017236619 -0.023698869 -380.39804 0 93100 -380.39804 -380.39804 -0.00030307187 -0.081692098 0.040070089 0.040712794 -380.39804 0 93200 -380.39804 -380.39804 1.3117204e-09 -3.5029544e-06 2.6338663e-06 8.7302329e-07 -380.39804 0 93300 -380.39804 -380.39804 -4.4744224e-09 3.2265217e-08 2.250609e-09 -4.7939093e-08 -380.39804 0 93354 -380.39804 -380.39804 -3.3122291e-09 2.4041536e-09 -3.4935749e-09 -8.8472661e-09 -380.39804 0 Loop time of 0.6567 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 = -380.398039757 -380.398044204 -380.398044204 Force two-norm initial, final = 0.041852 8.90261e-12 Force max component initial, final = 0.030829 7.72772e-12 Final line search alpha, max atom move = 1 7.72772e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57616 | 0.57616 | 0.57616 | 0.0 | 87.74 Neigh | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.25 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 2.73 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.06011 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 93354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93354 -380.40261 -380.40261 -3.3125137 41.427626 -19.772517 -31.59265 -380.40261 0 93400 -380.40262 -380.40262 -0.14227468 0.72550064 -0.25484188 -0.89748281 -380.40262 0 93500 -380.40262 -380.40262 -0.67373053 -0.15314755 -0.79600146 -1.0720426 -380.40262 0 93600 -380.40262 -380.40262 -0.37184388 -0.48303289 -0.29012562 -0.34237313 -380.40262 0 93700 -380.40262 -380.40262 -0.12662746 -0.17116443 -0.20139079 -0.0073271457 -380.40262 0 93800 -380.40262 -380.40262 -5.5755028e-06 0.00011990592 -9.5039788e-05 -4.1592642e-05 -380.40262 0 93875 -380.40262 -380.40262 -4.3993746e-08 -4.2178324e-07 -7.494692e-07 1.0392712e-06 -380.40262 0 Loop time of 0.597686 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402614888 -380.402620649 -380.402620649 Force two-norm initial, final = 0.0490785 1.18287e-09 Force max component initial, final = 0.0361846 9.07757e-10 Final line search alpha, max atom move = 1 9.07757e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52148 | 0.52148 | 0.52148 | 0.0 | 87.25 Neigh | 0.0035956 | 0.0035956 | 0.0035956 | 0.0 | 0.60 Comm | 0.016788 | 0.016788 | 0.016788 | 0.0 | 2.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05515 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 93875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93875 -380.40781 -380.40781 -3.8227057 47.388344 -22.783 -36.073461 -380.40781 0 93900 -380.40782 -380.40782 -0.45931178 -0.067350199 -3.0623738 1.7517886 -380.40782 0 94000 -380.40782 -380.40782 0.4413159 0.5972529 0.33385789 0.39283692 -380.40782 0 94065 -380.40782 -380.40782 -0.00014725787 0.00097990473 0.00026410335 -0.0016857817 -380.40782 0 Loop time of 0.212456 on 1 procs for 190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.407814268 -380.407821487 -380.407821487 Force two-norm initial, final = 0.0561365 3.02451e-06 Force max component initial, final = 0.0413907 1.47245e-06 Final line search alpha, max atom move = 1 1.47245e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18395 | 0.18395 | 0.18395 | 0.0 | 86.58 Neigh | 0.0031447 | 0.0031447 | 0.0031447 | 0.0 | 1.48 Comm | 0.0058835 | 0.0058835 | 0.0058835 | 0.0 | 2.77 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.10 Other | | 0.01924 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 94065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94065 -380.41361 -380.41361 -4.3644641 53.121459 -25.782317 -40.432534 -380.41361 0 94100 -380.41362 -380.41362 -0.67328783 0.69044784 -7.6187494 4.908438 -380.41362 0 94200 -380.41362 -380.41362 -0.21671431 -0.3264123 -0.27451988 -0.04921075 -380.41362 0 94300 -380.41362 -380.41362 0.00078913103 -0.06003578 -0.018710395 0.081113569 -380.41362 0 94400 -380.41362 -380.41362 0.00092143892 0.00072729182 -0.00030574766 0.0023427726 -380.41362 0 94500 -380.41362 -380.41362 -3.4581024e-06 -1.4597456e-06 -5.2008429e-06 -3.7137188e-06 -380.41362 0 94600 -380.41362 -380.41362 5.2615459e-09 5.6893546e-09 1.0152135e-08 -5.6852227e-11 -380.41362 0 94652 -380.41362 -380.41362 -1.8003554e-10 3.0169075e-09 1.1859997e-08 -1.5417012e-08 -380.41362 0 Loop time of 0.627753 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 = -380.413606976 -380.413615772 -380.413615772 Force two-norm initial, final = 0.0629835 1.7711e-11 Force max component initial, final = 0.0463979 1.34659e-11 Final line search alpha, max atom move = 1 1.34659e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54825 | 0.54825 | 0.54825 | 0.0 | 87.34 Neigh | 0.0038264 | 0.0038264 | 0.0038264 | 0.0 | 0.61 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.10 Other | | 0.05736 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94652 -380.41996 -380.41996 -4.9582474 58.553622 -28.76883 -44.659534 -380.41996 0 94700 -380.41997 -380.41997 -0.55815891 -1.8773834 -0.59228774 0.79519446 -380.41997 0 94800 -380.41997 -380.41997 -0.90946159 -0.46946344 -0.93089256 -1.3280288 -380.41997 0 94900 -380.41997 -380.41997 -0.71854399 -1.3939517 -0.72980246 -0.031877827 -380.41997 0 95000 -380.41997 -380.41997 0.13216135 0.088466021 -0.056362695 0.36438073 -380.41997 0 95100 -380.41997 -380.41997 0.00033053855 0.011711063 0.0050226432 -0.015742091 -380.41997 0 95200 -380.41997 -380.41997 -2.2450791e-06 -8.2698898e-06 -5.4056114e-06 6.940264e-06 -380.41997 0 95300 -380.41997 -380.41997 1.5810831e-07 8.3387699e-07 1.5536646e-07 -5.1491852e-07 -380.41997 0 95400 -380.41997 -380.41997 7.1781992e-08 1.0232348e-07 3.1560243e-08 8.1462257e-08 -380.41997 0 95413 -380.41997 -380.41997 -1.3290874e-07 -1.8974024e-07 -9.9873436e-08 -1.0911254e-07 -380.41997 0 Loop time of 0.871514 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419958894 -380.419969353 -380.419969353 Force two-norm initial, final = 0.0695667 2.10537e-10 Force max component initial, final = 0.0511421 1.65716e-10 Final line search alpha, max atom move = 1 1.65716e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75965 | 0.75965 | 0.75965 | 0.0 | 87.16 Neigh | 0.005172 | 0.005172 | 0.005172 | 0.0 | 0.59 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 2.81 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.08121 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 95413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95413 -380.42683 -380.42683 -5.6326186 63.602507 -31.741356 -48.759006 -380.42683 0 95500 -380.42685 -380.42685 3.6240191 0.01480899 2.6528104 8.2044378 -380.42685 0 95600 -380.42685 -380.42685 -0.39718498 -0.35085068 -0.44499491 -0.39570935 -380.42685 0 95700 -380.42685 -380.42685 0.30237843 0.087696815 0.28024551 0.53919298 -380.42685 0 95800 -380.42685 -380.42685 -0.012555137 -0.012057024 -0.012481513 -0.013126875 -380.42685 0 95900 -380.42685 -380.42685 -3.9911367e-06 7.1907272e-06 6.0455211e-06 -2.5209658e-05 -380.42685 0 95946 -380.42685 -380.42685 -6.9123612e-08 -9.5421729e-08 -2.4013628e-07 1.2818717e-07 -380.42685 0 Loop time of 0.590279 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426833053 -380.426845242 -380.426845242 Force two-norm initial, final = 0.0758356 2.98527e-10 Force max component initial, final = 0.0555514 2.0974e-10 Final line search alpha, max atom move = 1 2.0974e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51259 | 0.51259 | 0.51259 | 0.0 | 86.84 Neigh | 0.0063438 | 0.0063438 | 0.0063438 | 0.0 | 1.07 Comm | 0.016723 | 0.016723 | 0.016723 | 0.0 | 2.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.09 Other | | 0.05397 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95946 -380.43419 -380.43419 -6.4236692 68.166163 -34.702732 -52.734438 -380.43419 0 96000 -380.4342 -380.4342 -0.47569822 -4.2070921 0.63659421 2.1434032 -380.4342 0 96100 -380.4342 -380.4342 -0.047290237 -0.0602727 -0.053953238 -0.027644774 -380.4342 0 96200 -380.4342 -380.4342 -0.0014208566 -0.0020424263 -0.0012349 -0.00098524356 -380.4342 0 96300 -380.4342 -380.4342 3.1942336e-08 9.0687034e-08 -3.7231081e-08 4.2371057e-08 -380.4342 0 96400 -380.4342 -380.4342 -7.3428961e-09 -2.2421358e-09 -8.3913353e-09 -1.1395217e-08 -380.4342 0 96500 -380.4342 -380.4342 2.6804562e-09 2.0799045e-09 7.4675894e-09 -1.5061252e-09 -380.4342 0 96502 -380.4342 -380.4342 -2.4143303e-09 -2.2686713e-09 -6.0773535e-09 1.1030338e-09 -380.4342 0 Loop time of 0.625507 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434190095 -380.434204056 -380.434204056 Force two-norm initial, final = 0.0817298 6.26705e-12 Force max component initial, final = 0.0595368 5.30805e-12 Final line search alpha, max atom move = 1 5.30805e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54499 | 0.54499 | 0.54499 | 0.0 | 87.13 Neigh | 0.004662 | 0.004662 | 0.004662 | 0.0 | 0.75 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 2.77 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.09 Other | | 0.05783 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 96502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96502 -380.44199 -380.44199 -7.3763384 72.126495 -37.658432 -56.597078 -380.44199 0 96600 -380.442 -380.442 0.43435366 0.7947614 -0.57630152 1.0846011 -380.442 0 96700 -380.442 -380.442 -0.0036740195 -0.0037133015 -0.0074739798 0.00016522276 -380.442 0 96800 -380.442 -380.442 0.00073966636 -0.0035064415 0.0016444067 0.0040810339 -380.442 0 96900 -380.442 -380.442 3.2584575e-07 4.0289966e-06 8.0073459e-07 -3.8521939e-06 -380.442 0 97000 -380.442 -380.442 -1.6037403e-08 -7.8387513e-09 -1.8094284e-08 -2.2179173e-08 -380.442 0 97063 -380.442 -380.442 -5.0433421e-09 -2.8286729e-09 -7.2981761e-09 -5.0031775e-09 -380.442 0 Loop time of 0.611082 on 1 procs for 561 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 = -380.441988774 -380.442004528 -380.442004528 Force two-norm initial, final = 0.0871857 8.45559e-12 Force max component initial, final = 0.0629951 6.37427e-12 Final line search alpha, max atom move = 1 6.37427e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5295 | 0.5295 | 0.5295 | 0.0 | 86.65 Neigh | 0.0079861 | 0.0079861 | 0.0079861 | 0.0 | 1.31 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 2.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05567 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 97063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97063 -380.45019 -380.45019 -8.5435793 75.34779 -40.615837 -60.362691 -380.45019 0 97100 -380.4502 -380.4502 -4.9415143 -8.202716 -2.572275 -4.049552 -380.4502 0 97200 -380.4502 -380.4502 -0.14860967 0.12643972 -0.52576249 -0.046506243 -380.4502 0 97300 -380.4502 -380.4502 0.16573224 0.51386611 -0.2070822 0.1904128 -380.4502 0 97400 -380.4502 -380.4502 -0.017441869 0.025042152 -0.059711083 -0.017656676 -380.4502 0 97500 -380.4502 -380.4502 -2.3702688e-06 -2.5398113e-06 -2.5255779e-06 -2.0454173e-06 -380.4502 0 97553 -380.4502 -380.4502 1.8782099e-07 -4.9074481e-07 2.6787914e-07 7.8632865e-07 -380.4502 0 Loop time of 0.541511 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.45018654 -380.450204093 -380.450204093 Force two-norm initial, final = 0.0921364 8.54498e-10 Force max component initial, final = 0.0658078 6.86788e-10 Final line search alpha, max atom move = 1 6.86788e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46852 | 0.46852 | 0.46852 | 0.0 | 86.52 Neigh | 0.0073531 | 0.0073531 | 0.0073531 | 0.0 | 1.36 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 2.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.04965 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 97553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97553 -380.45874 -380.45874 -9.987389 77.675545 -43.584889 -64.052824 -380.45874 0 97600 -380.45876 -380.45876 -1.5752556 1.1759784 -6.4981461 0.5964009 -380.45876 0 97700 -380.45876 -380.45876 0.15252699 -0.15576894 0.55791883 0.05543109 -380.45876 0 97800 -380.45876 -380.45876 -0.2010152 -0.098003325 -0.27661257 -0.22842971 -380.45876 0 97900 -380.45876 -380.45876 0.017215966 -0.12410682 0.083790797 0.091963923 -380.45876 0 98000 -380.45876 -380.45876 -0.00010088572 -0.00072317689 0.00024274178 0.00017777794 -380.45876 0 98100 -380.45876 -380.45876 -1.0681341e-05 -1.359247e-05 -1.5756479e-05 -2.695073e-06 -380.45876 0 98200 -380.45876 -380.45876 -2.684581e-08 -2.6294095e-08 -2.0660575e-08 -3.3582761e-08 -380.45876 0 98211 -380.45876 -380.45876 1.2284936e-08 6.0327851e-09 5.0403931e-09 2.5781629e-08 -380.45876 0 Loop time of 0.706374 on 1 procs for 658 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458740206 -380.458759553 -380.458759553 Force two-norm initial, final = 0.0965143 2.44609e-11 Force max component initial, final = 0.06784 2.25177e-11 Final line search alpha, max atom move = 1 2.25177e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61703 | 0.61703 | 0.61703 | 0.0 | 87.35 Neigh | 0.0046351 | 0.0046351 | 0.0046351 | 0.0 | 0.66 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.06411 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98211 -380.46761 -380.46761 -11.779478 78.935332 -46.578491 -67.695274 -380.46761 0 98300 -380.46763 -380.46763 -1.8427229 -3.2122069 -0.26044435 -2.0555175 -380.46763 0 98400 -380.46763 -380.46763 0.08217236 -0.10866141 0.11453348 0.24064501 -380.46763 0 98500 -380.46763 -380.46763 0.0071943892 0.0092734625 0.0062628963 0.0060468089 -380.46763 0 98600 -380.46763 -380.46763 1.0065996e-05 0.00033936276 -0.00030866298 -5.0179279e-07 -380.46763 0 98700 -380.46763 -380.46763 4.6865431e-09 8.7670323e-09 8.093324e-09 -2.8007271e-09 -380.46763 0 98800 -380.46763 -380.46763 -4.4117999e-09 -2.349831e-09 -3.4312477e-09 -7.4543212e-09 -380.46763 0 98821 -380.46763 -380.46763 3.7208843e-09 3.6374552e-09 1.8529617e-09 5.6722361e-09 -380.46763 0 Loop time of 0.670043 on 1 procs for 610 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 = -380.467606709 -380.467627842 -380.467627842 Force two-norm initial, final = 0.100256 6.40769e-12 Force max component initial, final = 0.0689394 4.95408e-12 Final line search alpha, max atom move = 1 4.95408e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58326 | 0.58326 | 0.58326 | 0.0 | 87.05 Neigh | 0.0057194 | 0.0057194 | 0.0057194 | 0.0 | 0.85 Comm | 0.018817 | 0.018817 | 0.018817 | 0.0 | 2.81 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.10 Other | | 0.06145 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98821 -380.47674 -380.47674 -14.002186 78.931238 -49.613079 -71.324716 -380.47674 0 98900 -380.47677 -380.47677 -3.2383112 -4.2830761 -1.5218337 -3.9100238 -380.47677 0 99000 -380.47677 -380.47677 -0.095946515 0.065959337 -0.27230216 -0.081496721 -380.47677 0 99100 -380.47677 -380.47677 -0.023170818 -0.069840591 0.030672542 -0.030344404 -380.47677 0 99200 -380.47677 -380.47677 -0.0033653613 -0.0028503149 -0.0035510462 -0.0036947228 -380.47677 0 99300 -380.47677 -380.47677 -3.396744e-06 -1.3768783e-06 -1.3280388e-05 4.4670341e-06 -380.47677 0 99400 -380.47677 -380.47677 5.3818598e-09 2.9624313e-09 6.955179e-09 6.2279691e-09 -380.47677 0 99455 -380.47677 -380.47677 -2.4511317e-09 -4.2044526e-09 -2.1251936e-09 -1.023749e-09 -380.47677 0 Loop time of 0.682538 on 1 procs for 634 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 = -380.476743961 -380.476766878 -380.476766878 Force two-norm initial, final = 0.103311 5.69461e-12 Force max component initial, final = 0.0689349 3.67171e-12 Final line search alpha, max atom move = 1 3.67171e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59625 | 0.59625 | 0.59625 | 0.0 | 87.36 Neigh | 0.0051968 | 0.0051968 | 0.0051968 | 0.0 | 0.76 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 2.78 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.09 Other | | 0.06136 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99455 -380.48611 -380.48611 -16.749218 77.444177 -52.708649 -74.983183 -380.48611 0 99500 -380.48613 -380.48613 8.7932532 11.575878 2.2695703 12.534311 -380.48613 0 99600 -380.48614 -380.48614 -0.29548618 -1.5898236 0.036390189 0.66697488 -380.48614 0 99700 -380.48614 -380.48614 0.013485649 0.044608964 0.032891195 -0.037043213 -380.48614 0 99800 -380.48614 -380.48614 -0.0060128497 -0.014761785 -0.049817701 0.046540937 -380.48614 0 99900 -380.48614 -380.48614 9.4003153e-05 0.00010526666 9.0655069e-05 8.6087728e-05 -380.48614 0 100000 -380.48614 -380.48614 -3.739618e-09 7.0782422e-08 -3.0552602e-08 -5.1448674e-08 -380.48614 0 100073 -380.48614 -380.48614 -6.473892e-09 -7.425898e-09 1.0802328e-09 -1.3076011e-08 -380.48614 0 Loop time of 0.694159 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.486111806 -380.486136516 -380.486136516 Force two-norm initial, final = 0.105648 1.32065e-11 Force max component initial, final = 0.0676351 1.14201e-11 Final line search alpha, max atom move = 1 1.14201e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60484 | 0.60484 | 0.60484 | 0.0 | 87.13 Neigh | 0.0055084 | 0.0055084 | 0.0055084 | 0.0 | 0.79 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 2.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.09 Other | | 0.06356 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100073 -380.49567 -380.49567 -20.126372 74.230257 -55.889198 -78.720177 -380.49567 0 100100 -380.4957 -380.4957 10.300852 15.600138 13.858685 1.4437321 -380.4957 0 100200 -380.4957 -380.4957 -0.12698562 -0.61768435 0.18091814 0.055809337 -380.4957 0 100300 -380.4957 -380.4957 -0.0051512394 -0.011215184 -0.0011751862 -0.003063348 -380.4957 0 100400 -380.4957 -380.4957 -0.0020897916 -0.004188871 0.0010407493 -0.0031212532 -380.4957 0 100500 -380.4957 -380.4957 9.5533685e-07 -3.5562733e-06 4.8720853e-06 1.5501986e-06 -380.4957 0 100600 -380.4957 -380.4957 3.7002302e-08 4.067998e-08 7.7983522e-09 6.2528574e-08 -380.4957 0 100644 -380.4957 -380.4957 1.5049765e-08 3.8086398e-09 1.2222071e-08 2.9118584e-08 -380.4957 0 Loop time of 0.629572 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.495673083 -380.495699627 -380.495699627 Force two-norm initial, final = 0.107279 2.83832e-11 Force max component initial, final = 0.0687483 2.54307e-11 Final line search alpha, max atom move = 1 2.54307e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54626 | 0.54626 | 0.54626 | 0.0 | 86.77 Neigh | 0.00752 | 0.00752 | 0.00752 | 0.0 | 1.19 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 2.82 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.0573 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100644 -380.50539 -380.50539 -24.253912 69.017102 -59.184308 -82.594531 -380.50539 0 100700 -380.50542 -380.50542 -1.3219226 -1.026953 -2.0738909 -0.86492392 -380.50542 0 100800 -380.50542 -380.50542 -0.93623488 -0.72512963 -1.1436504 -0.9399246 -380.50542 0 100900 -380.50542 -380.50542 -0.78911437 -1.4207721 -0.86796704 -0.078604005 -380.50542 0 101000 -380.50542 -380.50542 -0.16330469 -1.3280472 -0.86333377 1.7014669 -380.50542 0 101100 -380.50542 -380.50542 0.030142255 0.032744444 0.012601236 0.045081086 -380.50542 0 101200 -380.50542 -380.50542 -0.0016107329 -0.001417045 -0.00013407192 -0.0032810817 -380.50542 0 101300 -380.50542 -380.50542 6.8577063e-05 0.00023473076 -0.00014316132 0.00011416174 -380.50542 0 101400 -380.50542 -380.50542 1.2424583e-09 -3.3643145e-07 -2.3131662e-07 5.7147544e-07 -380.50542 0 101500 -380.50542 -380.50542 -5.1267574e-10 6.8251791e-09 -2.1097253e-09 -6.253481e-09 -380.50542 0 101543 -380.50542 -380.50542 1.8871955e-11 -2.1295375e-09 9.1296425e-10 1.2731891e-09 -380.50542 0 Loop time of 0.952414 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.505394832 -380.505423293 -380.505423293 Force two-norm initial, final = 0.108283 2.88521e-12 Force max component initial, final = 0.0721305 1.8596e-12 Final line search alpha, max atom move = 1 1.8596e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83277 | 0.83277 | 0.83277 | 0.0 | 87.44 Neigh | 0.0060089 | 0.0060089 | 0.0060089 | 0.0 | 0.63 Comm | 0.026693 | 0.026693 | 0.026693 | 0.0 | 2.80 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.08584 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101543 -380.51525 -380.51525 -29.26931 61.492448 -62.634844 -86.665533 -380.51525 0 101600 -380.51528 -380.51528 0.42643854 1.1231534 0.33553948 -0.17937727 -380.51528 0 101700 -380.51528 -380.51528 0.42876301 0.53247188 0.3660336 0.38778355 -380.51528 0 101800 -380.51528 -380.51528 0.14572527 0.37152821 0.17097218 -0.10532459 -380.51528 0 101900 -380.51528 -380.51528 0.0017607388 0.10439852 0.040521159 -0.13963746 -380.51528 0 102000 -380.51528 -380.51528 -0.0005080433 -0.00056993268 -0.00078862001 -0.00016557721 -380.51528 0 102100 -380.51528 -380.51528 -6.9268059e-06 6.2321169e-05 -0.00019071623 0.00010761464 -380.51528 0 102190 -380.51528 -380.51528 -1.0152144e-07 1.2866058e-06 3.9721883e-06 -5.5633584e-06 -380.51528 0 Loop time of 0.673425 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.515249668 -380.515280203 -380.515280203 Force two-norm initial, final = 0.108836 6.09631e-09 Force max component initial, final = 0.0756841 4.85852e-09 Final line search alpha, max atom move = 1 4.85852e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58398 | 0.58398 | 0.58398 | 0.0 | 86.72 Neigh | 0.009526 | 0.009526 | 0.009526 | 0.0 | 1.41 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 2.82 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.06014 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102190 -380.52522 -380.52522 -35.304039 51.326861 -66.279263 -90.959716 -380.52522 0 102200 -380.52524 -380.52524 -1.6451261 2.6972429 -5.2216937 -2.4109275 -380.52524 0 102300 -380.52525 -380.52525 0.96972527 1.4158877 0.98142208 0.51186606 -380.52525 0 102400 -380.52525 -380.52525 -0.080234163 -0.1722597 0.025286055 -0.093728845 -380.52525 0 102500 -380.52525 -380.52525 -0.016064676 0.034458285 -0.17576561 0.0931133 -380.52525 0 102600 -380.52525 -380.52525 -0.00096574864 -0.00092744354 -0.0010733331 -0.00089646931 -380.52525 0 102700 -380.52525 -380.52525 7.9296335e-08 6.0622447e-07 8.6467627e-07 -1.2330117e-06 -380.52525 0 102800 -380.52525 -380.52525 -2.9173744e-09 1.0181565e-09 -4.0971938e-09 -5.6730859e-09 -380.52525 0 102816 -380.52525 -380.52525 -7.8584051e-09 -1.3878423e-08 -3.184742e-09 -6.5120507e-09 -380.52525 0 Loop time of 0.678699 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.525217449 -380.525250284 -380.525250284 Force two-norm initial, final = 0.109261 1.59936e-11 Force max component initial, final = 0.0794321 1.21187e-11 Final line search alpha, max atom move = 1 1.21187e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59274 | 0.59274 | 0.59274 | 0.0 | 87.33 Neigh | 0.0047994 | 0.0047994 | 0.0047994 | 0.0 | 0.71 Comm | 0.018829 | 0.018829 | 0.018829 | 0.0 | 2.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.11 Other | | 0.06143 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102816 -380.53529 -380.53529 -42.028513 39.214527 -70.051851 -95.248214 -380.53529 0 102900 -380.53532 -380.53532 -1.8923143 -3.1640844 -0.0079413299 -2.5049172 -380.53532 0 103000 -380.53532 -380.53532 -0.99703617 -1.4875135 -0.45382545 -1.0497696 -380.53532 0 103100 -380.53532 -380.53532 -0.30688685 -0.28247981 -0.58464422 -0.053536519 -380.53532 0 103200 -380.53532 -380.53532 -0.0023532623 -0.001881701 0.00042917461 -0.0056072605 -380.53532 0 103300 -380.53532 -380.53532 -2.1935676e-06 -1.3066759e-05 -3.8193639e-05 4.4679694e-05 -380.53532 0 103400 -380.53532 -380.53532 -7.6920648e-07 -9.2937639e-07 -6.7156697e-07 -7.0667607e-07 -380.53532 0 103460 -380.53532 -380.53532 -3.7132749e-09 -5.8392226e-09 -6.4095808e-09 1.1089788e-09 -380.53532 0 Loop time of 0.685332 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 = -380.535285882 -380.535321089 -380.535321089 Force two-norm initial, final = 0.110146 1.2137e-11 Force max component initial, final = 0.0831747 5.59708e-12 Final line search alpha, max atom move = 1 5.59708e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59574 | 0.59574 | 0.59574 | 0.0 | 86.93 Neigh | 0.0076818 | 0.0076818 | 0.0076818 | 0.0 | 1.12 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 2.82 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.09 Other | | 0.06184 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 103460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103460 -380.54544 -380.54544 -48.518752 27.158371 -73.754314 -98.960314 -380.54544 0 103500 -380.54548 -380.54548 -5.1279346 -7.9439414 -10.981916 3.5420531 -380.54548 0 103600 -380.54548 -380.54548 0.20878356 -2.3077778 1.5788623 1.3552662 -380.54548 0 103700 -380.54548 -380.54548 0.11607509 -0.082926818 0.21812818 0.21302391 -380.54548 0 103800 -380.54548 -380.54548 0.16642707 0.14490853 0.037334509 0.31703816 -380.54548 0 103900 -380.54548 -380.54548 -5.7028753e-05 0.0020577625 0.001553462 -0.0037823108 -380.54548 0 104000 -380.54548 -380.54548 6.1009925e-06 1.571861e-06 1.1492545e-05 5.2385716e-06 -380.54548 0 104100 -380.54548 -380.54548 3.9758295e-09 4.2447967e-08 -1.1455449e-08 -1.906503e-08 -380.54548 0 104151 -380.54548 -380.54548 -4.6334981e-08 -1.0388053e-08 -3.4244295e-08 -9.4372597e-08 -380.54548 0 Loop time of 0.742855 on 1 procs for 691 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 = -380.545444705 -380.545481852 -380.545481852 Force two-norm initial, final = 0.111817 8.96563e-11 Force max component initial, final = 0.0864134 8.2408e-11 Final line search alpha, max atom move = 1 8.2408e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64501 | 0.64501 | 0.64501 | 0.0 | 86.83 Neigh | 0.0081012 | 0.0081012 | 0.0081012 | 0.0 | 1.09 Comm | 0.020975 | 0.020975 | 0.020975 | 0.0 | 2.82 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.06784 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104151 -380.55568 -380.55568 -54.780759 15.129259 -77.390513 -102.08102 -380.55568 0 104200 -380.55572 -380.55572 -0.0090556871 -0.57314801 -0.82246282 1.3684438 -380.55572 0 104300 -380.55572 -380.55572 0.0083385479 -0.042953323 0.048156435 0.019812532 -380.55572 0 104364 -380.55572 -380.55572 -0.0045688554 0.025973573 -0.0073213794 -0.03235876 -380.55572 0 Loop time of 0.243604 on 1 procs for 213 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 = -380.555681674 -380.555720283 -380.555720283 Force two-norm initial, final = 0.114162 3.84513e-05 Force max component initial, final = 0.0891351 2.82551e-05 Final line search alpha, max atom move = 1 2.82551e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20685 | 0.20685 | 0.20685 | 0.0 | 84.91 Neigh | 0.0078893 | 0.0078893 | 0.0078893 | 0.0 | 3.24 Comm | 0.0069981 | 0.0069981 | 0.0069981 | 0.0 | 2.87 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.10 Other | | 0.02156 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104364 -380.56598 -380.56598 -60.928211 2.9147057 -81.023166 -104.67617 -380.56598 0 104400 -380.56602 -380.56602 2.3831359 4.4846265 1.6602567 1.0045244 -380.56602 0 104500 -380.56602 -380.56602 0.012385649 0.23871526 -0.010526467 -0.19103184 -380.56602 0 104600 -380.56602 -380.56602 0.003728578 0.0072889166 -0.0073057455 0.011202563 -380.56602 0 104700 -380.56602 -380.56602 -0.0020406421 0.00045277362 -0.0033133884 -0.0032613117 -380.56602 0 104800 -380.56602 -380.56602 -1.5769138e-09 -1.2116691e-09 -1.4345413e-08 1.0826341e-08 -380.56602 0 104900 -380.56602 -380.56602 -2.8953768e-09 -9.5123494e-09 -5.2626513e-10 1.3524842e-09 -380.56602 0 104978 -380.56602 -380.56602 -1.4937743e-09 -1.2866285e-09 -1.2157088e-09 -1.9789858e-09 -380.56602 0 Loop time of 0.673315 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.565984028 -380.566023652 -380.566023652 Force two-norm initial, final = 0.11717 2.94077e-12 Force max component initial, final = 0.0913973 1.72793e-12 Final line search alpha, max atom move = 1 1.72793e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58361 | 0.58361 | 0.58361 | 0.0 | 86.68 Neigh | 0.0081413 | 0.0081413 | 0.0081413 | 0.0 | 1.21 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 2.82 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.09 Other | | 0.06181 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104978 -380.57634 -380.57634 -66.089195 -7.7738246 -84.461295 -106.03247 -380.57634 0 105000 -380.57637 -380.57637 7.3777411 6.057927 6.2844442 9.790852 -380.57637 0 105100 -380.57638 -380.57638 -0.043721183 -0.064248596 0.21906151 -0.28597646 -380.57638 0 105200 -380.57638 -380.57638 -0.00026124012 -0.00042680778 -0.0017972259 0.0014403133 -380.57638 0 105300 -380.57638 -380.57638 -3.2656555e-05 -3.6680417e-05 0.00022382426 -0.00028511351 -380.57638 0 105400 -380.57638 -380.57638 -3.182927e-08 -3.2204475e-08 -3.0107725e-08 -3.3175611e-08 -380.57638 0 105441 -380.57638 -380.57638 -7.2693645e-09 -3.2552e-08 -6.1621447e-09 1.6906051e-08 -380.57638 0 Loop time of 0.510941 on 1 procs for 463 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.57633639 -380.57637612 -380.57637612 Force two-norm initial, final = 0.120107 3.31707e-11 Force max component initial, final = 0.0925773 2.84194e-11 Final line search alpha, max atom move = 1 2.84194e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44193 | 0.44193 | 0.44193 | 0.0 | 86.49 Neigh | 0.0076909 | 0.0076909 | 0.0076909 | 0.0 | 1.51 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 2.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04603 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 105441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105441 -380.58671 -380.58671 -69.750837 -15.664713 -87.58657 -106.00123 -380.58671 0 105500 -380.58675 -380.58675 0.56598347 0.11437706 1.336468 0.24710537 -380.58675 0 105600 -380.58675 -380.58675 0.061640107 -0.012233957 0.11592071 0.081233571 -380.58675 0 105700 -380.58675 -380.58675 0.036882355 0.013126321 0.042935769 0.054584976 -380.58675 0 105800 -380.58675 -380.58675 0.25997478 0.32377038 0.19798216 0.2581718 -380.58675 0 105900 -380.58675 -380.58675 1.2667847e-07 -2.8631236e-06 -2.8319276e-06 6.0750866e-06 -380.58675 0 106000 -380.58675 -380.58675 1.8677769e-07 2.6223362e-07 1.3087772e-07 1.6722174e-07 -380.58675 0 106051 -380.58675 -380.58675 6.9913678e-09 1.1621425e-09 1.3587439e-08 6.2245218e-09 -380.58675 0 Loop time of 0.671868 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.586713023 -380.586751679 -380.586751679 Force two-norm initial, final = 0.122326 1.35236e-11 Force max component initial, final = 0.0925456 1.18624e-11 Final line search alpha, max atom move = 1 1.18624e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58147 | 0.58147 | 0.58147 | 0.0 | 86.54 Neigh | 0.0090802 | 0.0090802 | 0.0090802 | 0.0 | 1.35 Comm | 0.019106 | 0.019106 | 0.019106 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.09 Other | | 0.0615 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 106051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106051 -380.59708 -380.59708 -72.112983 -21.144313 -90.401803 -104.79283 -380.59708 0 106100 -380.59711 -380.59711 -1.78897 -0.1256845 0.9891919 -6.2304175 -380.59711 0 106200 -380.59711 -380.59711 -0.00099895833 -0.0089179884 0.01434617 -0.0084250566 -380.59711 0 106300 -380.59711 -380.59711 -7.7146781e-05 -0.00059289 0.00027311407 8.8335586e-05 -380.59711 0 106400 -380.59711 -380.59711 -5.7330516e-07 -1.5161137e-05 7.113745e-06 6.3274767e-06 -380.59711 0 106500 -380.59711 -380.59711 2.6568385e-08 2.3667718e-08 1.7321322e-08 3.8716117e-08 -380.59711 0 106553 -380.59711 -380.59711 6.4485287e-09 1.8051591e-08 4.2893482e-09 -2.9953536e-09 -380.59711 0 Loop time of 0.56073 on 1 procs for 502 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 = -380.597077895 -380.597114613 -380.597114613 Force two-norm initial, final = 0.123641 2.2373e-11 Force max component initial, final = 0.091486 1.57583e-11 Final line search alpha, max atom move = 1 1.57583e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4893 | 0.4893 | 0.4893 | 0.0 | 87.26 Neigh | 0.003176 | 0.003176 | 0.003176 | 0.0 | 0.57 Comm | 0.015701 | 0.015701 | 0.015701 | 0.0 | 2.80 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.05192 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 106553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106553 -380.60739 -380.60739 -73.320665 -24.5195 -92.927005 -102.51549 -380.60739 0 106600 -380.60742 -380.60742 -1.2340062 -2.4713964 -1.0358851 -0.19473714 -380.60742 0 106700 -380.60742 -380.60742 -0.0028529579 0.20192429 0.91916991 -1.1296531 -380.60742 0 106800 -380.60742 -380.60742 -0.10982996 -0.0099301665 -0.39972973 0.080170007 -380.60742 0 106900 -380.60742 -380.60742 0.082131937 0.067809445 0.16113903 0.01744734 -380.60742 0 107000 -380.60742 -380.60742 2.4522933e-06 -7.0118982e-05 1.6105182e-05 6.137068e-05 -380.60742 0 107100 -380.60742 -380.60742 1.6997696e-08 9.7398443e-08 1.3435772e-07 -1.8076307e-07 -380.60742 0 107200 -380.60742 -380.60742 7.8813376e-09 1.1773293e-08 1.1969762e-08 -9.9042107e-11 -380.60742 0 107235 -380.60742 -380.60742 3.3940447e-09 1.1146777e-09 5.3778071e-09 3.6896492e-09 -380.60742 0 Loop time of 0.732373 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.607387642 -380.607421731 -380.607421731 Force two-norm initial, final = 0.12398 6.06225e-12 Force max component initial, final = 0.0894932 4.69457e-12 Final line search alpha, max atom move = 1 4.69457e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64132 | 0.64132 | 0.64132 | 0.0 | 87.57 Neigh | 0.0034301 | 0.0034301 | 0.0034301 | 0.0 | 0.47 Comm | 0.0205 | 0.0205 | 0.0205 | 0.0 | 2.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.0663 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 107235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107235 -380.61759 -380.61759 -73.420156 -25.951723 -95.143345 -99.1654 -380.61759 0 107300 -380.61762 -380.61762 6.5431325 4.0201525 4.0102822 11.598963 -380.61762 0 107400 -380.61762 -380.61762 -1.7549084 -1.7536608 -1.0734771 -2.4375873 -380.61762 0 107500 -380.61762 -380.61762 0.48941072 0.22926569 -0.13617352 1.37514 -380.61762 0 107600 -380.61762 -380.61762 -0.0077365303 -0.068637167 0.045138935 0.00028864104 -380.61762 0 107700 -380.61762 -380.61762 -0.0013049414 -0.0014571639 -0.0010825141 -0.0013751461 -380.61762 0 107800 -380.61762 -380.61762 -1.4721212e-07 -5.4725513e-09 6.9565802e-07 -1.1318218e-06 -380.61762 0 107883 -380.61762 -380.61762 5.8487928e-09 -3.8179111e-10 6.2639611e-09 1.1664208e-08 -380.61762 0 Loop time of 0.694123 on 1 procs for 648 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 = -380.617592636 -380.61762348 -380.61762348 Force two-norm initial, final = 0.123267 1.27098e-11 Force max component initial, final = 0.0865642 1.01818e-11 Final line search alpha, max atom move = 1 1.01818e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60873 | 0.60873 | 0.60873 | 0.0 | 87.70 Neigh | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.24 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 2.78 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.06364 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 107883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107883 -380.62764 -380.62764 -72.618597 -25.787343 -97.034811 -95.033637 -380.62764 0 107900 -380.62766 -380.62766 -29.865229 -16.695526 -20.928972 -51.971188 -380.62766 0 108000 -380.62767 -380.62767 0.16198244 0.65049388 -0.82404585 0.65949929 -380.62767 0 108100 -380.62767 -380.62767 0.34459588 0.53330392 0.2179066 0.28257713 -380.62767 0 108200 -380.62767 -380.62767 0.53809648 0.28586257 0.6580558 0.67037107 -380.62767 0 108300 -380.62767 -380.62767 -0.0052007831 -0.0059743224 -0.0066349742 -0.0029930527 -380.62767 0 108400 -380.62767 -380.62767 -0.00028516197 -0.00024685018 -0.00084313589 0.00023450015 -380.62767 0 108500 -380.62767 -380.62767 -6.870955e-06 -5.2408215e-06 -9.8751298e-06 -5.4969136e-06 -380.62767 0 108543 -380.62767 -380.62767 7.1771634e-08 -2.7075113e-07 1.8171123e-07 3.043548e-07 -380.62767 0 Loop time of 0.703666 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62763849 -380.627665837 -380.627665837 Force two-norm initial, final = 0.121722 3.91348e-10 Force max component initial, final = 0.0847 2.6566e-10 Final line search alpha, max atom move = 1 2.6566e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6121 | 0.6121 | 0.6121 | 0.0 | 86.99 Neigh | 0.0071814 | 0.0071814 | 0.0071814 | 0.0 | 1.02 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 2.81 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.06378 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 108543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108543 -380.63747 -380.63747 -71.111811 -24.345196 -98.591139 -90.399098 -380.63747 0 108600 -380.63749 -380.63749 0.36073128 -0.39369474 0.27855343 1.1973352 -380.63749 0 108700 -380.63749 -380.63749 -0.0023195776 -0.17552004 0.014192306 0.154369 -380.63749 0 108800 -380.63749 -380.63749 0.0018210569 -0.0014221714 0.0015775007 0.0053078415 -380.63749 0 108900 -380.63749 -380.63749 -4.5478601e-06 -0.0002289935 1.3082197e-05 0.00020226772 -380.63749 0 109000 -380.63749 -380.63749 1.6116353e-08 2.1999759e-08 1.4356636e-08 1.1992664e-08 -380.63749 0 109090 -380.63749 -380.63749 -4.6235244e-10 -2.7749471e-10 5.785424e-10 -1.688105e-09 -380.63749 0 Loop time of 0.613025 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637469153 -380.637493063 -380.637493063 Force two-norm initial, final = 0.119584 3.7324e-12 Force max component initial, final = 0.0860542 1.47341e-12 Final line search alpha, max atom move = 1 1.47341e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53228 | 0.53228 | 0.53228 | 0.0 | 86.83 Neigh | 0.0062871 | 0.0062871 | 0.0062871 | 0.0 | 1.03 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 2.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.05654 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109090 -380.64703 -380.64703 -69.044567 -21.867141 -99.806903 -85.459657 -380.64703 0 109100 -380.64704 -380.64704 -19.605787 -25.619357 6.5356636 -39.733668 -380.64704 0 109200 -380.64705 -380.64705 0.284273 0.13442925 0.45334754 0.26504222 -380.64705 0 109300 -380.64705 -380.64705 0.03593929 0.057454405 -0.01123392 0.061597385 -380.64705 0 109400 -380.64705 -380.64705 0.0032468058 0.00048165183 0.0045332217 0.0047255439 -380.64705 0 109500 -380.64705 -380.64705 -1.4990912e-08 7.5711508e-08 1.6572186e-08 -1.3725643e-07 -380.64705 0 109579 -380.64705 -380.64705 -6.1928338e-08 -3.9998729e-08 -7.9684032e-08 -6.6102252e-08 -380.64705 0 Loop time of 0.54247 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 = -380.647029111 -380.647049829 -380.647049829 Force two-norm initial, final = 0.117045 9.7172e-11 Force max component initial, final = 0.0871112 6.95475e-11 Final line search alpha, max atom move = 1 6.95475e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47105 | 0.47105 | 0.47105 | 0.0 | 86.83 Neigh | 0.0055068 | 0.0055068 | 0.0055068 | 0.0 | 1.02 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 2.81 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.10 Other | | 0.04998 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109579 -380.65626 -380.65626 -66.522597 -18.536336 -100.68118 -80.350274 -380.65626 0 109600 -380.65628 -380.65628 0.60175638 6.4878745 -3.1932295 -1.4893759 -380.65628 0 109700 -380.65628 -380.65628 0.95050227 1.2432941 1.0154808 0.5927319 -380.65628 0 109800 -380.65628 -380.65628 -0.0038936806 -0.0035934976 -0.00363855 -0.0044489943 -380.65628 0 109900 -380.65628 -380.65628 9.8228418e-07 -2.1621827e-05 -1.4991982e-05 3.9560661e-05 -380.65628 0 110000 -380.65628 -380.65628 -2.7107355e-09 8.7304694e-09 -2.3512598e-08 6.6499221e-09 -380.65628 0 110072 -380.65628 -380.65628 -1.2298155e-08 3.3754694e-08 -2.0912764e-08 -4.9736395e-08 -380.65628 0 Loop time of 0.522194 on 1 procs for 493 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 = -380.656264859 -380.65628272 -380.65628272 Force two-norm initial, final = 0.11425 5.79026e-11 Force max component initial, final = 0.0878702 4.34067e-11 Final line search alpha, max atom move = 1 4.34067e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45599 | 0.45599 | 0.45599 | 0.0 | 87.32 Neigh | 0.0032408 | 0.0032408 | 0.0032408 | 0.0 | 0.62 Comm | 0.014756 | 0.014756 | 0.014756 | 0.0 | 2.83 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.04754 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110072 -380.66513 -380.66513 -63.634732 -14.510015 -101.21687 -75.177313 -380.66513 0 110100 -380.66514 -380.66514 -4.8735237 -4.199289 -8.3747762 -2.0465059 -380.66514 0 110200 -380.66514 -380.66514 0.092592158 0.055656912 0.27956354 -0.057443976 -380.66514 0 110300 -380.66514 -380.66514 -0.0048901696 -0.044758087 0.023498934 0.0065886442 -380.66514 0 110368 -380.66514 -380.66514 0.0062623659 0.029662623 -0.012198314 0.001322789 -380.66514 0 Loop time of 0.333801 on 1 procs for 296 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 = -380.665125837 -380.665141211 -380.665141211 Force two-norm initial, final = 0.111324 3.56898e-05 Force max component initial, final = 0.0883338 2.58855e-05 Final line search alpha, max atom move = 1 2.58855e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29076 | 0.29076 | 0.29076 | 0.0 | 87.11 Neigh | 0.0029178 | 0.0029178 | 0.0029178 | 0.0 | 0.87 Comm | 0.009274 | 0.009274 | 0.009274 | 0.0 | 2.78 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.09 Other | | 0.03048 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110368 -380.67356 -380.67356 -60.435041 -9.8725276 -101.43223 -70.000369 -380.67356 0 110400 -380.67358 -380.67358 1.9498145 0.62110397 1.4758528 3.7524866 -380.67358 0 110500 -380.67358 -380.67358 0.81357515 -0.51281532 -0.43149949 3.3850403 -380.67358 0 110600 -380.67358 -380.67358 -0.22471014 -0.029631155 0.049650019 -0.6941493 -380.67358 0 110700 -380.67358 -380.67358 0.26664883 0.24252144 0.2541413 0.30328375 -380.67358 0 110800 -380.67358 -380.67358 0.0074343413 0.0062588993 0.007230728 0.0088133967 -380.67358 0 110900 -380.67358 -380.67358 2.1925433e-06 1.8891414e-05 1.4423505e-06 -1.3756135e-05 -380.67358 0 111000 -380.67358 -380.67358 5.7412698e-09 -6.7815554e-08 -7.4797439e-08 1.598368e-07 -380.67358 0 111094 -380.67358 -380.67358 1.1684217e-09 4.6446754e-09 -2.3490893e-09 1.2096791e-09 -380.67358 0 Loop time of 0.815718 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.67356499 -380.673578234 -380.673578234 Force two-norm initial, final = 0.108368 5.42343e-12 Force max component initial, final = 0.088518 4.05307e-12 Final line search alpha, max atom move = 1 4.05307e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71468 | 0.71468 | 0.71468 | 0.0 | 87.61 Neigh | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.26 Comm | 0.022616 | 0.022616 | 0.022616 | 0.0 | 2.77 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.0754 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 111094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111094 -380.68154 -380.68154 -56.980448 -4.7931519 -101.29945 -64.848739 -380.68154 0 111100 -380.68155 -380.68155 4.038497 5.0328385 3.2766303 3.8060222 -380.68155 0 111200 -380.68155 -380.68155 -0.10836479 -0.21257922 0.41999157 -0.53250673 -380.68155 0 111300 -380.68155 -380.68155 -0.026923459 -0.011976716 -0.037073021 -0.03172064 -380.68155 0 111400 -380.68155 -380.68155 -0.0014402804 -0.0034190176 0.00053280862 -0.0014346321 -380.68155 0 111500 -380.68155 -380.68155 6.3682199e-06 7.3066843e-06 5.3361853e-06 6.4617901e-06 -380.68155 0 111583 -380.68155 -380.68155 3.0526899e-08 3.0057328e-07 -3.0747918e-08 -1.7824467e-07 -380.68155 0 Loop time of 0.538798 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.68153905 -380.681550499 -380.681550499 Force two-norm initial, final = 0.105438 3.0866e-10 Force max component initial, final = 0.0883986 2.62278e-10 Final line search alpha, max atom move = 1 2.62278e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47037 | 0.47037 | 0.47037 | 0.0 | 87.30 Neigh | 0.0032988 | 0.0032988 | 0.0032988 | 0.0 | 0.61 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 2.79 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.04953 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 111583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111583 -380.68901 -380.68901 -53.277827 0.75603232 -100.86648 -59.723035 -380.68901 0 111600 -380.68902 -380.68902 -2.9656407 -2.1069448 -5.5560408 -1.2339364 -380.68902 0 111700 -380.68902 -380.68902 0.41737077 0.27153425 0.58747041 0.39310764 -380.68902 0 111800 -380.68902 -380.68902 -0.068473514 -0.046179489 -0.10603516 -0.053205893 -380.68902 0 111900 -380.68902 -380.68902 0.021924726 -0.0026481089 0.06831405 0.00010823628 -380.68902 0 112000 -380.68902 -380.68902 0.00011379725 0.00010884716 0.00011645552 0.00011608906 -380.68902 0 112100 -380.68902 -380.68902 -2.1820081e-08 5.1689838e-08 -4.9835006e-09 -1.1216658e-07 -380.68902 0 112105 -380.68902 -380.68902 7.4735453e-08 5.1480389e-08 9.7600991e-08 7.5124978e-08 -380.68902 0 Loop time of 0.594759 on 1 procs for 522 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 = -380.689008693 -380.689018635 -380.689018635 Force two-norm initial, final = 0.102618 1.1703e-10 Force max component initial, final = 0.0880175 8.51692e-11 Final line search alpha, max atom move = 1 8.51692e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5186 | 0.5186 | 0.5186 | 0.0 | 87.20 Neigh | 0.0037208 | 0.0037208 | 0.0037208 | 0.0 | 0.63 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.05497 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 112105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112105 -380.69594 -380.69594 -49.351209 6.695874 -100.13408 -54.615424 -380.69594 0 112200 -380.69595 -380.69595 -0.67777997 0.46836935 -3.1243459 0.62263666 -380.69595 0 112300 -380.69595 -380.69595 -0.022485521 -0.15034083 -0.053727912 0.13661218 -380.69595 0 112400 -380.69595 -380.69595 0.10752728 0.099353033 0.18233068 0.040898134 -380.69595 0 112500 -380.69595 -380.69595 -1.1810339e-05 2.5735292e-05 4.3843922e-05 -0.00010501023 -380.69595 0 112594 -380.69595 -380.69595 1.3630817e-07 2.4510614e-07 1.2688858e-07 3.6929795e-08 -380.69595 0 Loop time of 0.531164 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.695938494 -380.695947179 -380.695947179 Force two-norm initial, final = 0.0999664 2.63016e-10 Force max component initial, final = 0.0873753 2.13862e-10 Final line search alpha, max atom move = 1 2.13862e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46534 | 0.46534 | 0.46534 | 0.0 | 87.61 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.21 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 2.82 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.10 Other | | 0.04917 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 112594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112594 -380.7023 -380.7023 -45.213618 12.984455 -99.117367 -49.507942 -380.7023 0 112600 -380.7023 -380.7023 9.4589291 10.321303 0.93062423 17.12486 -380.7023 0 112700 -380.7023 -380.7023 -0.2287522 0.23113904 0.095930771 -1.0133264 -380.7023 0 112800 -380.7023 -380.7023 0.26005438 0.17221865 0.28305158 0.32489292 -380.7023 0 112900 -380.7023 -380.7023 -0.069178555 -0.11847311 -0.06661505 -0.022447506 -380.7023 0 113000 -380.7023 -380.7023 -0.00069576427 0.005212335 0.0046068817 -0.011906509 -380.7023 0 113100 -380.7023 -380.7023 1.8348425e-07 1.0089858e-07 1.2563639e-07 3.239178e-07 -380.7023 0 113167 -380.7023 -380.7023 1.7130044e-09 1.9233636e-09 -6.0357703e-09 9.25142e-09 -380.7023 0 Loop time of 0.625184 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.70229684 -380.702304484 -380.702304484 Force two-norm initial, final = 0.0975539 1.29689e-11 Force max component initial, final = 0.0864854 8.07222e-12 Final line search alpha, max atom move = 1 8.07222e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54763 | 0.54763 | 0.54763 | 0.0 | 87.59 Neigh | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.21 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 2.76 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05823 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 113167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113167 -380.70806 -380.70806 -40.87795 19.579933 -97.832902 -44.38088 -380.70806 0 113200 -380.70806 -380.70806 -0.36739801 -1.2395668 -0.79300296 0.93037572 -380.70806 0 113300 -380.70806 -380.70806 0.0089975524 1.4577637 -0.09764687 -1.3331242 -380.70806 0 113400 -380.70806 -380.70806 -0.014866149 0.051772773 0.03281327 -0.12918449 -380.70806 0 113500 -380.70806 -380.70806 -0.022612938 -0.015329973 -0.015164495 -0.037344347 -380.70806 0 113600 -380.70806 -380.70806 0.00035096784 0.00032994686 0.00034867687 0.0003742798 -380.70806 0 113700 -380.70806 -380.70806 -2.7335173e-08 1.0261816e-07 -2.7457463e-07 8.9950956e-08 -380.70806 0 113771 -380.70806 -380.70806 -3.4162274e-09 -3.8579717e-09 -3.5484785e-09 -2.842232e-09 -380.70806 0 Loop time of 0.650875 on 1 procs for 604 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 = -380.708055755 -380.708062542 -380.708062542 Force two-norm initial, final = 0.0954547 7.99459e-12 Force max component initial, final = 0.0853621 3.36598e-12 Final line search alpha, max atom move = 1 3.36598e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57252 | 0.57252 | 0.57252 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 2.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.05964 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 113771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113771 -380.71319 -380.71319 -36.371454 26.417956 -96.298323 -39.233994 -380.71319 0 113800 -380.7132 -380.7132 -0.024057287 0.05458673 0.18559883 -0.31235742 -380.7132 0 113900 -380.7132 -380.7132 0.002863504 0.0069535669 0.017216211 -0.015579266 -380.7132 0 114000 -380.7132 -380.7132 0.00068869826 0.00080410776 0.0011502513 0.00011173573 -380.7132 0 114100 -380.7132 -380.7132 9.7663215e-06 1.5042814e-05 4.4638367e-06 9.7923133e-06 -380.7132 0 114200 -380.7132 -380.7132 -1.0346129e-08 -1.060686e-08 -1.3295356e-08 -7.1361721e-09 -380.7132 0 114205 -380.7132 -380.7132 4.4118144e-08 4.0768438e-08 3.4660039e-08 5.6925956e-08 -380.7132 0 Loop time of 0.488477 on 1 procs for 434 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 = -380.713190647 -380.713196743 -380.713196743 Force two-norm initial, final = 0.0937484 7.3347e-11 Force max component initial, final = 0.0840209 4.96675e-11 Final line search alpha, max atom move = 1 4.96675e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42696 | 0.42696 | 0.42696 | 0.0 | 87.41 Neigh | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.26 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.09 Other | | 0.04602 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 114205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114205 -380.71768 -380.71768 -31.71709 33.440348 -94.532432 -34.059187 -380.71768 0 114300 -380.71769 -380.71769 0.24210628 -0.1496224 0.44655411 0.42938714 -380.71769 0 114400 -380.71769 -380.71769 0.11067994 0.027378578 0.12738824 0.17727299 -380.71769 0 114500 -380.71769 -380.71769 0.028183929 0.075981052 -0.040595173 0.049165907 -380.71769 0 114583 -380.71769 -380.71769 0.007495513 0.0020403669 -0.003688848 0.02413502 -380.71769 0 Loop time of 0.4167 on 1 procs for 378 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 = -380.717680005 -380.717685556 -380.717685556 Force two-norm initial, final = 0.0925043 2.17057e-05 Force max component initial, final = 0.0824782 2.10572e-05 Final line search alpha, max atom move = 1 2.10572e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36516 | 0.36516 | 0.36516 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 2.82 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.10 Other | | 0.03931 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 114583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114583 -380.72151 -380.72151 -26.926177 40.596936 -92.558556 -28.816912 -380.72151 0 114600 -380.72151 -380.72151 -0.039041309 0.42156397 -0.10339311 -0.43529479 -380.72151 0 114700 -380.72151 -380.72151 0.0097493511 0.0035604889 0.010540426 0.015147138 -380.72151 0 114800 -380.72151 -380.72151 0.00080867636 0.00087972922 -0.00069517078 0.0022414706 -380.72151 0 114900 -380.72151 -380.72151 1.2631069e-05 1.2879387e-05 1.2646514e-05 1.2367305e-05 -380.72151 0 114998 -380.72151 -380.72151 -3.3300143e-08 -3.2396879e-07 -1.2742457e-07 3.5149292e-07 -380.72151 0 Loop time of 0.445288 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.721505097 -380.721510235 -380.721510235 Force two-norm initial, final = 0.0917776 4.48543e-10 Force max component initial, final = 0.0807543 3.06662e-10 Final line search alpha, max atom move = 1 3.06662e-10 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38971 | 0.38971 | 0.38971 | 0.0 | 87.52 Neigh | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.29 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.79 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.04131 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 114998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114998 -380.72465 -380.72465 -22.04299 47.824521 -90.386041 -23.567448 -380.72465 0 115000 -380.72465 -380.72465 -5.2830127 -2.7383557 -7.8661867 -5.2444957 -380.72465 0 115100 -380.72465 -380.72465 -0.0016751014 -0.024020967 0.0013815781 0.017614085 -380.72465 0 115200 -380.72465 -380.72465 -0.0096828914 -0.030000525 0.011696631 -0.01074478 -380.72465 0 115300 -380.72465 -380.72465 -0.0057194618 -0.0035177609 -0.010328214 -0.0033124106 -380.72465 0 115400 -380.72465 -380.72465 1.7168188e-06 -3.0818087e-05 2.9246238e-05 6.7223058e-06 -380.72465 0 115500 -380.72465 -380.72465 -2.073993e-10 -5.9620146e-09 5.489668e-10 4.7908499e-09 -380.72465 0 115524 -380.72465 -380.72465 2.6074856e-09 2.8247894e-09 2.6828806e-09 2.3147868e-09 -380.72465 0 Loop time of 0.575402 on 1 procs for 526 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 = -380.724649671 -380.72465452 -380.72465452 Force two-norm initial, final = 0.0916164 4.81791e-12 Force max component initial, final = 0.0788575 2.46434e-12 Final line search alpha, max atom move = 1 2.46434e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50536 | 0.50536 | 0.50536 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016017 | 0.016017 | 0.016017 | 0.0 | 2.78 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.05334 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 115524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115524 -380.7271 -380.7271 -17.06974 55.067642 -88.046977 -18.229886 -380.7271 0 115600 -380.7271 -380.7271 -0.1239082 -0.12086715 -0.09094435 -0.1599131 -380.7271 0 115657 -380.7271 -380.7271 0.027101455 0.071334279 -0.043600667 0.053570754 -380.7271 0 Loop time of 0.145762 on 1 procs for 133 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 = -380.727099674 -380.727104346 -380.727104346 Force two-norm initial, final = 0.0920333 8.6825e-05 Force max component initial, final = 0.0768157 6.22309e-05 Final line search alpha, max atom move = 1 6.22309e-05 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12807 | 0.12807 | 0.12807 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040305 | 0.0040305 | 0.0040305 | 0.0 | 2.77 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.10 Other | | 0.01349 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 115657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115657 -380.72884 -380.72884 -12.013764 62.331157 -85.602343 -12.770106 -380.72884 0 115700 -380.72885 -380.72885 -0.013049138 -0.0056727718 0.03341793 -0.066892571 -380.72885 0 115800 -380.72885 -380.72885 -0.013729435 0.014328154 -0.065066589 0.00955013 -380.72885 0 115900 -380.72885 -380.72885 3.860674e-05 5.0743098e-05 -8.5077276e-08 6.51622e-05 -380.72885 0 116000 -380.72885 -380.72885 1.6918245e-06 8.4484774e-06 1.323558e-05 -1.6608584e-05 -380.72885 0 116028 -380.72885 -380.72885 -3.3565707e-07 -2.5943239e-07 -3.3409906e-07 -4.1343976e-07 -380.72885 0 Loop time of 0.392779 on 1 procs for 371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.728842935 -380.728847549 -380.728847549 Force two-norm initial, final = 0.0930855 1.56628e-09 Force max component initial, final = 0.074682 3.60695e-10 Final line search alpha, max atom move = 1 3.60695e-10 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34502 | 0.34502 | 0.34502 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 2.81 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.09 Other | | 0.03629 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 116028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116028 -380.72987 -380.72987 -6.9860451 69.332825 -82.942478 -7.3484823 -380.72987 0 116100 -380.72987 -380.72987 0.71471088 1.7509956 0.091003396 0.30213367 -380.72987 0 116200 -380.72987 -380.72987 -0.11949828 0.079170641 -0.22801213 -0.20965334 -380.72987 0 116300 -380.72987 -380.72987 -0.0027262229 0.00025200801 0.013117204 -0.021547881 -380.72987 0 116400 -380.72987 -380.72987 -0.00073302705 -0.0052438246 0.0036758979 -0.00063115445 -380.72987 0 116500 -380.72987 -380.72987 1.1726464e-08 4.0625525e-08 -4.027927e-08 3.4833138e-08 -380.72987 0 116569 -380.72987 -380.72987 2.4862994e-09 1.2884923e-09 3.7689069e-09 2.4014989e-09 -380.72987 0 Loop time of 0.597434 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.729868937 -380.729873578 -380.729873578 Force two-norm initial, final = 0.0945561 6.15728e-12 Force max component initial, final = 0.0723609 3.28827e-12 Final line search alpha, max atom move = 1 3.28827e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52452 | 0.52452 | 0.52452 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 2.77 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.05567 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 116569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116569 -380.73017 -380.73017 -1.9387336 76.213401 -80.219748 -1.8098544 -380.73017 0 116600 -380.73017 -380.73017 -1.0470837 -0.73924606 -1.2869416 -1.1150633 -380.73017 0 116700 -380.73017 -380.73017 -0.051915401 -0.068466802 -0.033185951 -0.054093452 -380.73017 0 116800 -380.73017 -380.73017 -0.00056275895 -0.00049043589 4.4496914e-05 -0.0012423379 -380.73017 0 116900 -380.73017 -380.73017 1.477193e-05 -1.6668619e-06 0.00017378855 -0.0001278059 -380.73017 0 117000 -380.73017 -380.73017 -4.1589748e-07 -4.5706494e-07 -4.0492852e-07 -3.8569897e-07 -380.73017 0 117100 -380.73017 -380.73017 5.3407154e-09 3.0296579e-08 -3.4963896e-08 2.0689463e-08 -380.73017 0 117200 -380.73017 -380.73017 3.1256953e-09 -2.4684529e-09 1.6656827e-09 1.0179856e-08 -380.73017 0 117299 -380.73017 -380.73017 -2.9740283e-09 -4.3785784e-09 -3.5370855e-09 -1.006421e-09 -380.73017 0 Loop time of 0.797994 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.730168448 -380.730173228 -380.730173228 Force two-norm initial, final = 0.0965696 5.20561e-12 Force max component initial, final = 0.0699852 3.81972e-12 Final line search alpha, max atom move = 1 3.81972e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69977 | 0.69977 | 0.69977 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 2.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.07491 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14645 6.30308 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.55219 -1671.0137 -1671.0137 2512.3709 -379.83007 0 100 -379.97223 -379.97223 -455.2436 -441.20327 -440.38732 -484.14022 -379.97223 0 200 -379.98856 -379.98856 34.384837 -3.5296055 82.276678 24.407438 -379.98856 0 300 -379.99081 -379.99081 -2.6955746 32.053576 -3.2449247 -36.895376 -379.99081 0 400 -380.39153 -380.39153 -230.69075 -1159.8051 1047.4425 -579.70971 -380.39153 0 500 -380.7383 -380.7383 -150.59235 -120.41296 -377.83514 46.471049 -380.7383 0 600 -380.78056 -380.78056 -207.53792 160.62496 -232.28062 -550.9581 -380.78056 0 700 -380.80831 -380.80831 88.744065 146.96678 151.56519 -32.299781 -380.80831 0 800 -380.8135 -380.8135 179.22326 80.247823 192.60764 264.81432 -380.8135 0 900 -380.81661 -380.81661 190.96455 335.25036 326.44012 -88.79684 -380.81661 0 1000 -380.81761 -380.81761 74.465845 61.46973 71.273484 90.654321 -380.81761 0 1100 -380.81882 -380.81882 -15.209592 -82.680012 46.978672 -9.9274346 -380.81882 0 1200 -380.82018 -380.82018 13.610168 11.910944 14.07498 14.844579 -380.82018 0 1300 -380.8213 -380.8213 -84.811297 -50.512091 -54.546958 -149.37484 -380.8213 0 1400 -380.82171 -380.82171 -8.634362 -15.937668 -18.025612 8.060194 -380.82171 0 1500 -380.82217 -380.82217 151.89098 117.31017 120.61771 217.74507 -380.82217 0 1600 -380.82236 -380.82236 -7.4802113 -2.3731415 -3.2879426 -16.77955 -380.82236 0 1700 -380.82238 -380.82238 6.9565348 7.8547867 -8.2180974 21.232915 -380.82238 0 1800 -380.8224 -380.8224 -4.4142154 -4.7417427 -3.1356013 -5.3653021 -380.8224 0 1900 -380.82241 -380.82241 -3.1149015 -3.8394564 4.1225896 -9.6278377 -380.82241 0 2000 -380.82241 -380.82241 -0.09739999 -0.38727182 -1.2555139 1.3505858 -380.82241 0 2100 -380.82241 -380.82241 1.1229729 1.1647032 -0.83659982 3.0408154 -380.82241 0 2200 -380.82242 -380.82242 -0.11781532 -0.96035281 1.3696579 -0.76275102 -380.82242 0 2300 -380.82242 -380.82242 0.51551068 -0.0027406681 0.30071221 1.2485605 -380.82242 0 2400 -380.82242 -380.82242 0.37697619 0.61713695 0.22696967 0.28682196 -380.82242 0 2500 -380.82242 -380.82242 0.53130072 0.21398244 0.6542637 0.72565601 -380.82242 0 2600 -380.82242 -380.82242 0.19688873 0.66376017 -0.033933006 -0.039160974 -380.82242 0 2700 -380.82242 -380.82242 -0.5249643 0.0020853781 -0.22896814 -1.3480101 -380.82242 0 2800 -380.82242 -380.82242 -0.05637328 -0.21339434 0.34710277 -0.30282826 -380.82242 0 2900 -380.82242 -380.82242 -0.1508946 -0.41976249 -0.21889289 0.18597158 -380.82242 0 3000 -380.82242 -380.82242 -0.0013348894 -0.023782093 -0.079196137 0.098973562 -380.82242 0 3100 -380.82242 -380.82242 0.10921259 0.21594651 -0.070848753 0.18254003 -380.82242 0 3200 -380.82242 -380.82242 0.053270517 0.046436628 0.05443129 0.058943633 -380.82242 0 3300 -380.82242 -380.82242 -0.018584089 -0.01612773 -0.015208146 -0.02441639 -380.82242 0 3400 -380.82242 -380.82242 -1.3084872e-05 -0.00023600953 0.0001400294 5.6725513e-05 -380.82242 0 3500 -380.82242 -380.82242 4.1646481e-06 1.0181135e-05 1.4769933e-05 -1.2457124e-05 -380.82242 0 3600 -380.82242 -380.82242 -1.5946182e-06 2.7295098e-06 -4.2815236e-06 -3.2318409e-06 -380.82242 0 3700 -380.82242 -380.82242 2.5435265e-09 -1.6729659e-06 1.3425856e-06 3.3801094e-07 -380.82242 0 3800 -380.82242 -380.82242 1.8306838e-08 -4.2066269e-09 3.8476813e-08 2.0650329e-08 -380.82242 0 3900 -380.82242 -380.82242 1.4270513e-08 4.9192097e-08 7.3045755e-09 -1.3685134e-08 -380.82242 0 4000 -380.82242 -380.82242 -4.4205657e-09 -6.3941042e-09 -5.8214903e-09 -1.0461024e-09 -380.82242 0 4066 -380.82242 -380.82242 -2.8881128e-09 1.6936545e-09 -1.1277586e-09 -9.2302342e-09 -380.82242 0 Loop time of 5.09729 on 1 procs for 4066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.830070548 -380.822418779 -380.822418779 Force two-norm initial, final = 3.17832 9.42782e-12 Force max component initial, final = 2.19154 8.05312e-12 Final line search alpha, max atom move = 1 8.05312e-12 Iterations, force evaluations = 4066 8131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8173 | 3.8173 | 3.8173 | 0.0 | 74.89 Neigh | 0.69007 | 0.69007 | 0.69007 | 0.0 | 13.54 Comm | 0.17566 | 0.17566 | 0.17566 | 0.0 | 3.45 Output | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4133 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1349 Dangerous builds = 858 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4066 -380.76281 -380.76281 8.4827351 -3712.5237 3522.1042 215.86765 -380.76281 0 4100 -380.78375 -380.78375 -37.04926 -38.247296 -41.747441 -31.153043 -380.78375 0 4200 -380.78491 -380.78491 -92.022911 -86.156639 -83.452656 -106.45944 -380.78491 0 4300 -380.78516 -380.78516 75.883848 144.60235 65.990978 17.058217 -380.78516 0 4400 -380.78527 -380.78527 -22.667167 7.7503185 -11.799922 -63.951898 -380.78527 0 4500 -380.78533 -380.78533 -1.7368144 -2.5489564 -2.3789503 -0.28253658 -380.78533 0 4600 -380.78548 -380.78548 -15.230288 -13.333807 -21.35758 -10.999477 -380.78548 0 4700 -380.78551 -380.78551 4.375449 -2.7304371 9.3626715 6.4941126 -380.78551 0 4800 -380.78553 -380.78553 0.12317115 0.81030921 0.14715875 -0.58795451 -380.78553 0 4900 -380.78553 -380.78553 0.13728845 1.6473736 -0.76196497 -0.47354326 -380.78553 0 5000 -380.78553 -380.78553 -2.3737158 -0.75794115 -7.9653054 1.6020991 -380.78553 0 5100 -380.78553 -380.78553 1.4689744 1.7866387 1.4875299 1.1327546 -380.78553 0 5200 -380.78553 -380.78553 0.22053281 0.093343425 0.55516948 0.01308554 -380.78553 0 5300 -380.78553 -380.78553 0.41562509 0.51441029 0.10959346 0.62287153 -380.78553 0 5400 -380.78553 -380.78553 0.1107416 0.075445642 0.24164515 0.015133995 -380.78553 0 5500 -380.78553 -380.78553 0.19247472 0.08156763 0.50662691 -0.010770392 -380.78553 0 5600 -380.78553 -380.78553 -0.46230063 -0.047116531 -0.70421677 -0.63556858 -380.78553 0 5700 -380.78553 -380.78553 0.018363535 -0.0497294 0.015809106 0.089010898 -380.78553 0 5800 -380.78553 -380.78553 -0.042038232 -0.16003251 -0.041166259 0.075084069 -380.78553 0 5900 -380.78553 -380.78553 -0.0024713618 -0.0024533347 -0.00244729 -0.0025134608 -380.78553 0 6000 -380.78553 -380.78553 1.8847298e-06 0.0013506307 -0.0014509705 0.00010599396 -380.78553 0 6100 -380.78553 -380.78553 -1.1102008e-06 -6.4345492e-06 4.5983712e-06 -1.4944245e-06 -380.78553 0 6200 -380.78553 -380.78553 3.3885938e-07 -2.2329413e-07 -1.6883433e-07 1.4087066e-06 -380.78553 0 6300 -380.78553 -380.78553 8.2057433e-07 2.680545e-06 1.8196542e-06 -2.0384762e-06 -380.78553 0 6400 -380.78553 -380.78553 5.7187928e-09 5.4903616e-09 -2.8992574e-09 1.4565274e-08 -380.78553 0 6500 -380.78553 -380.78553 -2.4364818e-09 9.7220605e-09 1.3309442e-08 -3.0340948e-08 -380.78553 0 6600 -380.78553 -380.78553 1.0872834e-08 7.8116335e-09 -4.1396913e-08 6.620378e-08 -380.78553 0 6650 -380.78553 -380.78553 3.7279023e-10 -2.099086e-10 -6.8583137e-10 2.0141107e-09 -380.78553 0 Loop time of 3.02721 on 1 procs for 2584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762806507 -380.785534446 -380.785534446 Force two-norm initial, final = 4.47403 2.56004e-12 Force max component initial, final = 3.23948 1.7571e-12 Final line search alpha, max atom move = 1 1.7571e-12 Iterations, force evaluations = 2584 5168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4562 | 2.4562 | 2.4562 | 0.0 | 81.14 Neigh | 0.20686 | 0.20686 | 0.20686 | 0.0 | 6.83 Comm | 0.096264 | 0.096264 | 0.096264 | 0.0 | 3.18 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2673 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 398 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -380.38219 -380.38219 1170.8677 -2162.8964 3209.2038 2466.2956 -380.38219 0 6700 -380.40775 -380.40775 -383.24776 -598.20379 -369.38057 -182.15894 -380.40775 0 6800 -380.40978 -380.40978 0.90136434 3.2523025 -0.68619405 0.13798456 -380.40978 0 6900 -380.4098 -380.4098 0.45194695 1.4055334 -0.081512567 0.03182001 -380.4098 0 7000 -380.4098 -380.4098 -0.026640342 -0.83003602 -1.1355981 1.8857131 -380.4098 0 7100 -380.4098 -380.4098 -0.31565318 0.17773277 -0.6665903 -0.45810201 -380.4098 0 7200 -380.4098 -380.4098 -0.003259819 -0.0082131688 -0.0014996353 -6.6652921e-05 -380.4098 0 7300 -380.4098 -380.4098 -0.00097796016 -0.001382119 -0.00037432753 -0.001177434 -380.4098 0 7400 -380.4098 -380.4098 4.9084009e-07 -3.8833302e-05 3.6347341e-05 3.9584816e-06 -380.4098 0 7466 -380.4098 -380.4098 -1.0380487e-07 -2.1568141e-08 -7.9051217e-08 -2.1079524e-07 -380.4098 0 Loop time of 0.967085 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.382192727 -380.40980108 -380.40980108 Force two-norm initial, final = 4.02501 1.99026e-10 Force max component initial, final = 2.79996 1.83879e-10 Final line search alpha, max atom move = 1 1.83879e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77309 | 0.77309 | 0.77309 | 0.0 | 79.94 Neigh | 0.080387 | 0.080387 | 0.080387 | 0.0 | 8.31 Comm | 0.030445 | 0.030445 | 0.030445 | 0.0 | 3.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.08211 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 153 Dangerous builds = 90 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7466 -380.40959 -380.40959 -0.61840677 -0.74750553 -3.6056961 2.4979813 -380.40959 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 7466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7466 -380.40959 -380.40959 -0.61840677 -0.74750553 -3.6056961 2.4979813 -380.40959 0 7500 -380.40959 -380.40959 -0.44067804 0.20996052 -0.50910252 -1.0228921 -380.40959 0 7600 -380.40959 -380.40959 -0.0061466794 0.026084366 0.0048701425 -0.049394547 -380.40959 0 7700 -380.40959 -380.40959 -1.5254416e-05 -4.004765e-05 2.8610815e-05 -3.4326413e-05 -380.40959 0 7800 -380.40959 -380.40959 -2.3834351e-07 -7.5188456e-06 1.0284581e-05 -3.4807657e-06 -380.40959 0 7859 -380.40959 -380.40959 1.5599236e-07 1.2184411e-06 1.3767399e-06 -2.127204e-06 -380.40959 0 Loop time of 0.444791 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409594593 -380.409594799 -380.409594799 Force two-norm initial, final = 0.00406543 2.53482e-09 Force max component initial, final = 0.0031496 1.85812e-09 Final line search alpha, max atom move = 1 1.85812e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38972 | 0.38972 | 0.38972 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 2.82 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.10 Other | | 0.042 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7859 -380.40957 -380.40957 -0.76734478 0.88908783 -4.3760455 1.1849234 -380.40957 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 7859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7859 -380.40957 -380.40957 -0.76734478 0.88908783 -4.3760455 1.1849234 -380.40957 0 7900 -380.40957 -380.40957 0.1323115 -0.65567883 0.91553492 0.13707841 -380.40957 0 8000 -380.40957 -380.40957 0.33596354 0.28627991 0.31663678 0.40497393 -380.40957 0 8100 -380.40957 -380.40957 -0.022606799 -0.027820852 -0.017847046 -0.022152498 -380.40957 0 8200 -380.40957 -380.40957 -0.0036798628 0.0025449862 -0.015404871 0.0018202966 -380.40957 0 8300 -380.40957 -380.40957 3.749339e-07 2.9480946e-06 -4.8624458e-06 3.0391528e-06 -380.40957 0 8400 -380.40957 -380.40957 5.5181442e-08 -6.4663529e-08 6.185235e-08 1.6835551e-07 -380.40957 0 8486 -380.40957 -380.40957 1.7814626e-09 1.7924545e-09 1.4081623e-09 2.1437712e-09 -380.40957 0 Loop time of 0.684681 on 1 procs for 627 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 = -380.409572641 -380.409572859 -380.409572859 Force two-norm initial, final = 0.00423634 3.02247e-12 Force max component initial, final = 0.0038225 1.87259e-12 Final line search alpha, max atom move = 1 1.87259e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60115 | 0.60115 | 0.60115 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 2.83 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.10 Other | | 0.06337 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8486 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8486 -380.40973 -380.40973 -0.92170269 2.523707 -5.1481652 -0.14064984 -380.40973 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 8486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8486 -380.40973 -380.40973 -0.92170269 2.523707 -5.1481652 -0.14064984 -380.40973 0 8500 -380.40973 -380.40973 -0.067396638 -0.118533 0.0065883838 -0.090245296 -380.40973 0 8600 -380.40973 -380.40973 -0.17232367 -0.52870147 0.059897432 -0.048166978 -380.40973 0 8700 -380.40973 -380.40973 -0.080078243 -0.087492322 -0.053512767 -0.099229641 -380.40973 0 8800 -380.40973 -380.40973 -0.031296797 -0.11296781 0.060095633 -0.041018212 -380.40973 0 8900 -380.40973 -380.40973 0.00019189711 0.00019315846 0.0001981888 0.00018434406 -380.40973 0 8901 -380.40973 -380.40973 -0.0003650695 -0.00037063147 -0.00035591455 -0.00036866248 -380.40973 0 Loop time of 0.433089 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409734407 -380.409734654 -380.409734654 Force two-norm initial, final = 0.00520646 6.81825e-07 Force max component initial, final = 0.00449695 3.23747e-07 Final line search alpha, max atom move = 1 3.23747e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38075 | 0.38075 | 0.38075 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 2.82 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03963 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8901 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8901 -380.40963 -380.40963 0.47631421 -1.4712872 2.6696596 0.23057019 -380.40963 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 8901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8901 -380.40963 -380.40963 0.47631421 -1.4712872 2.6696596 0.23057019 -380.40963 0 9000 -380.40963 -380.40963 -0.069142417 0.07439844 -0.11084382 -0.17098187 -380.40963 0 9100 -380.40963 -380.40963 -0.00030345991 -0.0003781693 -0.00077970797 0.00024749755 -380.40963 0 9200 -380.40963 -380.40963 7.0303682e-06 8.6631875e-06 -3.8912825e-07 1.2817045e-05 -380.40963 0 9300 -380.40963 -380.40963 -2.7819982e-06 -4.6726597e-06 -4.5889924e-06 9.1565746e-07 -380.40963 0 9400 -380.40963 -380.40963 -1.6800735e-08 -3.4401338e-08 -4.2137894e-08 2.6137025e-08 -380.40963 0 9417 -380.40963 -380.40963 1.5116348e-08 2.6598336e-08 -7.6279173e-09 2.6378624e-08 -380.40963 0 Loop time of 0.54066 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409630774 -380.409630838 -380.409630838 Force two-norm initial, final = 0.00276724 3.36663e-11 Force max component initial, final = 0.00233196 2.32338e-11 Final line search alpha, max atom move = 1 2.32338e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4752 | 0.4752 | 0.4752 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015243 | 0.015243 | 0.015243 | 0.0 | 2.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.10 Other | | 0.04959 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9417 -380.40957 -380.40957 0.43763211 -1.062482 2.476948 -0.10156974 -380.40957 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 9417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9417 -380.40957 -380.40957 0.43763211 -1.062482 2.476948 -0.10156974 -380.40957 0 9500 -380.40957 -380.40957 -0.0014089049 0.037738848 -0.050602134 0.0086365707 -380.40957 0 9600 -380.40957 -380.40957 -0.0010220031 -0.001247205 -0.001113923 -0.00070488139 -380.40957 0 9635 -380.40957 -380.40957 -1.9568157e-05 -7.6850628e-05 2.9347867e-05 -1.1201712e-05 -380.40957 0 Loop time of 0.234371 on 1 procs for 218 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 = -380.4095728 -380.409572859 -380.409572859 Force two-norm initial, final = 0.00245514 9.50877e-08 Force max component initial, final = 0.00216363 6.71295e-08 Final line search alpha, max atom move = 1 6.71295e-08 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20523 | 0.20523 | 0.20523 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067151 | 0.0067151 | 0.0067151 | 0.0 | 2.87 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.11 Other | | 0.02212 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9635 -380.40956 -380.40956 0.39912233 -0.65392705 2.2840911 -0.43279706 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 9635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9635 -380.40956 -380.40956 0.39912233 -0.65392705 2.2840911 -0.43279706 -380.40956 0 9700 -380.40956 -380.40956 -0.077236662 -0.4863492 0.03384196 0.22079725 -380.40956 0 9800 -380.40956 -380.40956 -0.0010676457 -0.0080166423 0.0066819873 -0.0018682822 -380.40956 0 9900 -380.40956 -380.40956 7.1370332e-05 -3.0710405e-05 0.0001742261 7.0595302e-05 -380.40956 0 10000 -380.40956 -380.40956 -4.1279192e-07 2.0695864e-06 1.8890419e-06 -5.197004e-06 -380.40956 0 10100 -380.40956 -380.40956 -4.9741912e-09 -3.3155672e-08 -3.4537487e-08 5.2770586e-08 -380.40956 0 10197 -380.40956 -380.40956 2.3493778e-09 5.2557434e-09 -3.8656626e-09 5.6580527e-09 -380.40956 0 Loop time of 0.595574 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409560762 -380.409560818 -380.409560818 Force two-norm initial, final = 0.00220991 8.14332e-12 Force max component initial, final = 0.00199517 4.94234e-12 Final line search alpha, max atom move = 1 4.94234e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52306 | 0.52306 | 0.52306 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 2.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.05491 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10197 -380.40959 -380.40959 0.36130476 -0.24496591 2.0913826 -0.76250244 -380.40959 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 10197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10197 -380.40959 -380.40959 0.36130476 -0.24496591 2.0913826 -0.76250244 -380.40959 0 10200 -380.40959 -380.40959 -0.054167294 1.701567 -0.29135161 -1.5727173 -380.40959 0 10300 -380.40959 -380.40959 -0.0051361249 -0.015071592 0.018599067 -0.01893585 -380.40959 0 10400 -380.40959 -380.40959 -0.0068694598 -0.0085812978 -0.00016734728 -0.011859734 -380.40959 0 10500 -380.40959 -380.40959 -3.3017521e-05 -2.6990259e-05 -3.8813748e-05 -3.3248557e-05 -380.40959 0 10600 -380.40959 -380.40959 3.0354631e-07 1.8254815e-06 3.2110985e-06 -4.1259411e-06 -380.40959 0 10676 -380.40959 -380.40959 1.8317738e-09 4.3271899e-09 -8.7591934e-10 2.0440508e-09 -380.40959 0 Loop time of 0.526827 on 1 procs for 479 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 = -380.409594745 -380.409594799 -380.409594799 Force two-norm initial, final = 0.00205522 7.29865e-12 Force max component initial, final = 0.00182683 3.77983e-12 Final line search alpha, max atom move = 1 3.77983e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46248 | 0.46248 | 0.46248 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 2.80 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04897 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10676 -380.40957 -380.40957 -0.17679452 0.070164635 -1.0216776 0.42112941 -380.40957 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 10676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10676 -380.40957 -380.40957 -0.17679452 0.070164635 -1.0216776 0.42112941 -380.40957 0 10700 -380.40957 -380.40957 -0.0067057349 -0.009520002 -0.020100168 0.0095029659 -380.40957 0 10795 -380.40957 -380.40957 0.00017117465 -0.00084667567 0.00036809892 0.0009921007 -380.40957 0 Loop time of 0.130557 on 1 procs for 119 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409572038 -380.409572051 -380.409572051 Force two-norm initial, final = 0.00101629 1.2952e-06 Force max component initial, final = 0.000892441 8.66605e-07 Final line search alpha, max atom move = 1 8.66605e-07 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11446 | 0.11446 | 0.11446 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037966 | 0.0037966 | 0.0037966 | 0.0 | 2.91 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.10 Other | | 0.01216 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10795 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10795 -380.40956 -380.40956 -0.18603206 0.17154093 -1.0694709 0.33983381 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 10795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10795 -380.40956 -380.40956 -0.18603206 0.17154093 -1.0694709 0.33983381 -380.40956 0 10800 -380.40956 -380.40956 0.034441848 0.0068751122 0.079034958 0.017415473 -380.40956 0 10900 -380.40956 -380.40956 0.0095407569 0.0074328644 0.0099052821 0.011284124 -380.40956 0 11000 -380.40956 -380.40956 -1.0053504e-05 1.0142564e-05 3.8885763e-05 -7.9188839e-05 -380.40956 0 11100 -380.40956 -380.40956 -2.540555e-08 -3.3213409e-07 -8.4364606e-08 3.4028204e-07 -380.40956 0 11200 -380.40956 -380.40956 2.1691167e-09 -2.5615936e-09 -3.392949e-08 4.2998433e-08 -380.40956 0 11220 -380.40956 -380.40956 4.010079e-09 -5.1500212e-10 1.0748121e-08 1.7971186e-09 -380.40956 0 Loop time of 0.479869 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409560804 -380.409560818 -380.409560818 Force two-norm initial, final = 0.00104153 1.04986e-11 Force max component initial, final = 0.000934189 9.38855e-12 Final line search alpha, max atom move = 1 9.38855e-12 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42084 | 0.42084 | 0.42084 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013552 | 0.013552 | 0.013552 | 0.0 | 2.82 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.04489 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11220 -380.40956 -380.40956 -0.19565991 0.27463916 -1.1180263 0.25640738 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11220 -380.40956 -380.40956 -0.19565991 0.27463916 -1.1180263 0.25640738 -380.40956 0 11300 -380.40956 -380.40956 -0.001909542 0.034794899 -0.048159386 0.0076358611 -380.40956 0 11400 -380.40956 -380.40956 -8.3468293e-06 -0.00010823185 -3.2093383e-05 0.00011528474 -380.40956 0 11434 -380.40956 -380.40956 -7.2980419e-07 -1.6878364e-05 1.3744367e-05 9.4458432e-07 -380.40956 0 Loop time of 0.210582 on 1 procs for 214 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 = -380.409561077 -380.409561091 -380.409561091 Force two-norm initial, final = 0.00108053 2.10224e-08 Force max component initial, final = 0.000976602 1.47433e-08 Final line search alpha, max atom move = 1 1.47433e-08 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18498 | 0.18498 | 0.18498 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059459 | 0.0059459 | 0.0059459 | 0.0 | 2.82 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.11 Other | | 0.01939 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11434 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11434 -380.40956 -380.40956 0.098804191 -0.15040889 0.56502739 -0.11820593 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11434 -380.40956 -380.40956 0.098804191 -0.15040889 0.56502739 -0.11820593 -380.40956 0 11500 -380.40956 -380.40956 0.019893772 0.030922578 0.011360175 0.017398561 -380.40956 0 11600 -380.40956 -380.40956 7.4517692e-07 -3.1669569e-06 1.1043547e-05 -5.641059e-06 -380.40956 0 11700 -380.40956 -380.40956 8.3359137e-08 3.0760629e-07 -3.2131974e-07 2.6379086e-07 -380.40956 0 11735 -380.40956 -380.40956 -2.0002164e-09 6.8389385e-09 -9.1491276e-09 -3.69046e-09 -380.40956 0 Loop time of 0.332172 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559513 -380.409559517 -380.409559517 Force two-norm initial, final = 0.000546198 1.50119e-11 Force max component initial, final = 0.000493554 7.99181e-12 Final line search alpha, max atom move = 1 7.99181e-12 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29053 | 0.29053 | 0.29053 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094457 | 0.0094457 | 0.0094457 | 0.0 | 2.84 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.09 Other | | 0.03183 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11735 -380.40956 -380.40956 0.096423291 -0.12484668 0.55296733 -0.13885078 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11735 -380.40956 -380.40956 0.096423291 -0.12484668 0.55296733 -0.13885078 -380.40956 0 11800 -380.40956 -380.40956 -0.0013214903 -0.00087228303 -0.0019684403 -0.0011237474 -380.40956 0 11900 -380.40956 -380.40956 -3.7650407e-07 -2.3816122e-06 2.6640073e-07 9.8569922e-07 -380.40956 0 12000 -380.40956 -380.40956 2.24119e-08 2.0870618e-07 -7.1049723e-08 -7.042076e-08 -380.40956 0 12100 -380.40956 -380.40956 4.0800092e-09 -1.3506813e-09 1.3178383e-08 4.123264e-10 -380.40956 0 12105 -380.40956 -380.40956 1.0915088e-09 -7.7713562e-09 8.6597053e-09 2.3861772e-09 -380.40956 0 Loop time of 0.372265 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409560814 -380.409560818 -380.409560818 Force two-norm initial, final = 0.000534908 1.08895e-11 Force max component initial, final = 0.00048302 7.5643e-12 Final line search alpha, max atom move = 1 7.5643e-12 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32721 | 0.32721 | 0.32721 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010517 | 0.010517 | 0.010517 | 0.0 | 2.83 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.10 Other | | 0.03408 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12105 -380.40956 -380.40956 -0.04796831 0.059153203 -0.27498266 0.071924526 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 12105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12105 -380.40956 -380.40956 -0.04796831 0.059153203 -0.27498266 0.071924526 -380.40956 0 12200 -380.40956 -380.40956 4.8550958e-05 -8.8274581e-05 -1.7464774e-09 0.0002339292 -380.40956 0 12300 -380.40956 -380.40956 -7.571567e-07 -1.0629859e-06 -9.2294439e-07 -2.8553979e-07 -380.40956 0 12400 -380.40956 -380.40956 6.5948215e-08 5.8729443e-08 1.0887781e-07 3.0237391e-08 -380.40956 0 12401 -380.40956 -380.40956 -1.3238334e-08 -6.1260675e-09 9.5978011e-09 -4.3186736e-08 -380.40956 0 Loop time of 0.312152 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 = -380.409559807 -380.409559808 -380.409559808 Force two-norm initial, final = 0.00026614 4.45214e-11 Force max component initial, final = 0.000240199 3.77238e-11 Final line search alpha, max atom move = 1 3.77238e-11 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27465 | 0.27465 | 0.27465 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 2.81 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.09 Other | | 0.02839 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12401 -380.40956 -380.40956 -0.048561985 0.065544175 -0.27799552 0.066765384 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 12401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12401 -380.40956 -380.40956 -0.048561985 0.065544175 -0.27799552 0.066765384 -380.40956 0 12500 -380.40956 -380.40956 3.9893068e-05 4.8946194e-05 5.0363086e-05 2.0369923e-05 -380.40956 0 12600 -380.40956 -380.40956 1.5232528e-08 2.8435423e-08 1.1513723e-08 5.7484391e-09 -380.40956 0 12700 -380.40956 -380.40956 -1.1442834e-09 7.0202706e-08 -2.384374e-08 -4.9791817e-08 -380.40956 0 12774 -380.40956 -380.40956 1.7170534e-09 7.7106729e-09 -3.0957047e-09 5.3619209e-10 -380.40956 0 Loop time of 0.398256 on 1 procs for 373 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559516 -380.409559517 -380.409559517 Force two-norm initial, final = 0.000268771 7.41733e-12 Force max component initial, final = 0.000242831 6.73531e-12 Final line search alpha, max atom move = 1 6.73531e-12 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34977 | 0.34977 | 0.34977 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011242 | 0.011242 | 0.011242 | 0.0 | 2.82 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.10 Other | | 0.03678 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12774 -380.40956 -380.40956 -0.049159915 0.071927076 -0.28100737 0.061600548 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 12774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12774 -380.40956 -380.40956 -0.049159915 0.071927076 -0.28100737 0.061600548 -380.40956 0 12800 -380.40956 -380.40956 -0.011653666 -0.0056029482 -0.018846979 -0.010511072 -380.40956 0 12900 -380.40956 -380.40956 -9.934759e-07 -1.6369083e-06 2.4351647e-07 -1.5870359e-06 -380.40956 0 12913 -380.40956 -380.40956 1.4119952e-07 -4.1211448e-06 -1.0656789e-06 5.6104223e-06 -380.40956 0 Loop time of 0.128253 on 1 procs for 139 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559943 -380.409559944 -380.409559944 Force two-norm initial, final = 0.00027159 6.76315e-09 Force max component initial, final = 0.000245461 4.90073e-09 Final line search alpha, max atom move = 1 4.90073e-09 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1129 | 0.1129 | 0.1129 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036426 | 0.0036426 | 0.0036426 | 0.0 | 2.84 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.10 Other | | 0.01154 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12913 -380.40956 -380.40956 0.024641354 -0.036784018 0.14087763 -0.030169549 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 12913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12913 -380.40956 -380.40956 0.024641354 -0.036784018 0.14087763 -0.030169549 -380.40956 0 13000 -380.40956 -380.40956 5.5680822e-06 6.9666843e-06 3.3919937e-05 -2.4182375e-05 -380.40956 0 13100 -380.40956 -380.40956 1.8270073e-09 2.1815973e-08 -9.7290681e-09 -6.6058829e-09 -380.40956 0 13200 -380.40956 -380.40956 3.6407304e-09 3.4635503e-09 3.9946575e-09 3.4639833e-09 -380.40956 0 13214 -380.40956 -380.40956 1.0004688e-09 3.4248371e-09 -5.5580597e-09 5.1346289e-09 -380.40956 0 Loop time of 0.327007 on 1 procs for 301 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 = -380.40955964 -380.409559641 -380.409559641 Force two-norm initial, final = 0.000136166 7.74464e-12 Force max component initial, final = 0.000123057 4.85499e-12 Final line search alpha, max atom move = 1 4.85499e-12 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28662 | 0.28662 | 0.28662 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092952 | 0.0092952 | 0.0092952 | 0.0 | 2.84 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.10 Other | | 0.0307 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13214 -380.40956 -380.40956 0.024491689 -0.035184552 0.14012572 -0.031466099 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13214 -380.40956 -380.40956 0.024491689 -0.035184552 0.14012572 -0.031466099 -380.40956 0 13235 -380.40956 -380.40956 -0.00051514455 0.0088716674 -0.010208172 -0.00020892867 -380.40956 0 Loop time of 0.0284691 on 1 procs for 21 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 = -380.409559516 -380.409559517 -380.409559517 Force two-norm initial, final = 0.000135439 1.29374e-05 Force max component initial, final = 0.000122401 8.91689e-06 Final line search alpha, max atom move = 1 8.91689e-06 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024827 | 0.024827 | 0.024827 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002791 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13235 -380.40956 -380.40956 0.023825699 -0.02471892 0.12916464 -0.032968627 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13235 -380.40956 -380.40956 0.023825699 -0.02471892 0.12916464 -0.032968627 -380.40956 0 13279 -380.40956 -380.40956 4.3960628e-05 0.0012252718 0.00036027163 -0.0014536616 -380.40956 0 Loop time of 0.054611 on 1 procs for 44 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 = -380.409559572 -380.409559572 -380.409559572 Force two-norm initial, final = 0.000125338 7.59787e-06 Force max component initial, final = 0.000112826 2.37359e-06 Final line search alpha, max atom move = 1 2.37359e-06 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047846 | 0.047846 | 0.047846 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.12 Other | | 0.005188 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13279 -380.40956 -380.40956 -0.012111473 0.017815984 -0.069232394 0.015081992 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13279 -380.40956 -380.40956 -0.012111473 0.017815984 -0.069232394 0.015081992 -380.40956 0 13300 -380.40956 -380.40956 0.00074517921 -0.022037838 0.02735307 -0.0030796945 -380.40956 0 13400 -380.40956 -380.40956 5.3278021e-07 2.3028302e-07 2.2487148e-08 1.3455705e-06 -380.40956 0 13500 -380.40956 -380.40956 4.0795507e-09 -3.5866774e-08 8.8447713e-09 3.9260654e-08 -380.40956 0 13600 -380.40956 -380.40956 2.0949523e-09 -6.7163025e-10 3.7887875e-09 3.1676998e-09 -380.40956 0 13636 -380.40956 -380.40956 -3.9922027e-10 2.2898507e-09 -2.7658332e-09 -7.2167826e-10 -380.40956 0 Loop time of 0.37494 on 1 procs for 357 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 = -380.409559522 -380.409559522 -380.409559522 Force two-norm initial, final = 6.73978e-05 3.49354e-12 Force max component initial, final = 6.04749e-05 2.41597e-12 Final line search alpha, max atom move = 1 2.41597e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32869 | 0.32869 | 0.32869 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010721 | 0.010721 | 0.010721 | 0.0 | 2.86 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.10 Other | | 0.03508 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13636 -380.40956 -380.40956 -0.012193238 0.016989135 -0.069780921 0.016212074 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13636 -380.40956 -380.40956 -0.012193238 0.016989135 -0.069780921 0.016212074 -380.40956 0 13700 -380.40956 -380.40956 -0.00018651445 -0.00023255219 -0.00023077723 -9.6213927e-05 -380.40956 0 13800 -380.40956 -380.40956 1.8592123e-07 -1.9533245e-07 6.8856914e-07 6.4527004e-08 -380.40956 0 13863 -380.40956 -380.40956 3.421417e-09 9.8949747e-09 3.8054694e-09 -3.436193e-09 -380.40956 0 Loop time of 0.231483 on 1 procs for 227 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559517 -380.409559517 -380.409559517 Force two-norm initial, final = 6.7453e-05 1.87335e-11 Force max component initial, final = 6.0954e-05 8.64331e-12 Final line search alpha, max atom move = 1 8.64331e-12 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20317 | 0.20317 | 0.20317 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006485 | 0.006485 | 0.006485 | 0.0 | 2.80 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.11 Other | | 0.02154 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13863 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13863 -380.40956 -380.40956 -0.01223053 0.01738818 -0.069969107 0.015889338 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13863 -380.40956 -380.40956 -0.01223053 0.01738818 -0.069969107 0.015889338 -380.40956 0 13900 -380.40956 -380.40956 0.00019881033 -5.3519126e-06 0.00070133804 -9.9555144e-05 -380.40956 0 13962 -380.40956 -380.40956 1.3736434e-06 -6.4101974e-07 4.1789122e-07 4.3440587e-06 -380.40956 0 Loop time of 0.097527 on 1 procs for 99 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 = -380.409559556 -380.409559556 -380.409559556 Force two-norm initial, final = 6.76291e-05 5.6789e-09 Force max component initial, final = 6.11184e-05 3.79456e-09 Final line search alpha, max atom move = 1 3.79456e-09 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086083 | 0.086083 | 0.086083 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026696 | 0.0026696 | 0.0026696 | 0.0 | 2.74 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.10 Other | | 0.008663 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13962 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13962 -380.40956 -380.40956 0.0061204671 -0.0087457542 0.035008411 -0.007901256 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13962 -380.40956 -380.40956 0.0061204671 -0.0087457542 0.035008411 -0.007901256 -380.40956 0 14000 -380.40956 -380.40956 -0.00036439118 -0.0010127088 -5.1319794e-05 -2.9144957e-05 -380.40956 0 14100 -380.40956 -380.40956 -3.4902962e-07 -4.9658255e-07 -1.7315157e-07 -3.7735474e-07 -380.40956 0 14200 -380.40956 -380.40956 -4.2262516e-09 2.7607832e-08 -3.6535606e-08 -3.7509804e-09 -380.40956 0 14294 -380.40956 -380.40956 -9.5521576e-11 1.8738026e-10 2.5437821e-10 -7.283232e-10 -380.40956 0 Loop time of 0.375201 on 1 procs for 332 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559531 -380.409559531 -380.409559531 Force two-norm initial, final = 3.38369e-05 1.37361e-12 Force max component initial, final = 3.058e-05 6.36194e-13 Final line search alpha, max atom move = 1 6.36194e-13 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32875 | 0.32875 | 0.32875 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010506 | 0.010506 | 0.010506 | 0.0 | 2.80 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.10 Other | | 0.0355 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14294 -380.40956 -380.40956 0.0061097563 -0.0086453936 0.03496094 -0.0079862771 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 14294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14294 -380.40956 -380.40956 0.0061097563 -0.0086453936 0.03496094 -0.0079862771 -380.40956 0 14300 -380.40956 -380.40956 -0.00087444277 0.012107647 -0.020637876 0.0059069006 -380.40956 0 14400 -380.40956 -380.40956 -7.0235017e-11 -1.5755015e-08 2.0661198e-08 -5.1168885e-09 -380.40956 0 14500 -380.40956 -380.40956 3.6774604e-08 2.7654162e-08 4.8579529e-08 3.409012e-08 -380.40956 0 14580 -380.40956 -380.40956 -2.2923117e-08 -4.3174637e-08 -2.2803186e-08 -2.7915283e-09 -380.40956 0 Loop time of 0.291294 on 1 procs for 286 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559517 -380.409559517 -380.409559517 Force two-norm initial, final = 3.37928e-05 4.36001e-11 Force max component initial, final = 3.05386e-05 3.77133e-11 Final line search alpha, max atom move = 1 3.77133e-11 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25633 | 0.25633 | 0.25633 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081525 | 0.0081525 | 0.0081525 | 0.0 | 2.80 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.10 Other | | 0.02645 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14580 -380.40956 -380.40956 0.0061004227 -0.0085456693 0.034913866 -0.0080669284 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 14580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14580 -380.40956 -380.40956 0.0061004227 -0.0085456693 0.034913866 -0.0080669284 -380.40956 0 14600 -380.40956 -380.40956 -0.00059357248 -0.00044351256 -0.001049426 -0.0002877789 -380.40956 0 14700 -380.40956 -380.40956 3.5689487e-08 9.1128634e-09 6.9484258e-08 2.847134e-08 -380.40956 0 14800 -380.40956 -380.40956 3.6004057e-09 3.221523e-09 7.5567545e-10 6.8240186e-09 -380.40956 0 14816 -380.40956 -380.40956 2.2832912e-08 1.193763e-08 2.0293054e-08 3.6268051e-08 -380.40956 0 Loop time of 0.267856 on 1 procs for 236 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559514 -380.409559514 -380.409559514 Force two-norm initial, final = 3.37487e-05 3.97319e-11 Force max component initial, final = 3.04974e-05 3.16803e-11 Final line search alpha, max atom move = 1 3.16803e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23471 | 0.23471 | 0.23471 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075097 | 0.0075097 | 0.0075097 | 0.0 | 2.80 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.10 Other | | 0.02529 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14816 -380.40956 -380.40956 0.0060911358 -0.0084458285 0.034866874 -0.0081476381 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 14816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14816 -380.40956 -380.40956 0.0060911358 -0.0084458285 0.034866874 -0.0081476381 -380.40956 0 14900 -380.40956 -380.40956 2.7113348e-05 1.6646614e-05 3.6965081e-05 2.7728349e-05 -380.40956 0 15000 -380.40956 -380.40956 1.5955443e-08 2.526035e-08 7.1724962e-09 1.5433483e-08 -380.40956 0 15100 -380.40956 -380.40956 -3.9451013e-10 -2.1364522e-10 4.6065591e-09 -5.5764443e-09 -380.40956 0 15116 -380.40956 -380.40956 -1.9506567e-09 -1.4134349e-09 -4.4998231e-09 6.128789e-11 -380.40956 0 Loop time of 0.345182 on 1 procs for 300 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559522 -380.409559522 -380.409559522 Force two-norm initial, final = 3.37051e-05 4.27287e-12 Force max component initial, final = 3.04564e-05 3.93062e-12 Final line search alpha, max atom move = 1 3.93062e-12 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3015 | 0.3015 | 0.3015 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099859 | 0.0099859 | 0.0099859 | 0.0 | 2.89 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.10 Other | | 0.03329 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15116 -380.40956 -380.40956 -0.0030445792 0.0042101888 -0.017427573 0.0040836469 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 15116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15116 -380.40956 -380.40956 -0.0030445792 0.0042101888 -0.017427573 0.0040836469 -380.40956 0 15200 -380.40956 -380.40956 7.5146849e-07 -1.4205139e-06 3.8265735e-06 -1.5165409e-07 -380.40956 0 15300 -380.40956 -380.40956 -3.3627311e-07 -4.0843556e-07 -2.5313474e-07 -3.4724905e-07 -380.40956 0 15400 -380.40956 -380.40956 -5.8442663e-09 8.4410897e-09 -2.721964e-09 -2.3251925e-08 -380.40956 0 15500 -380.40956 -380.40956 6.6024048e-09 6.1715119e-09 5.9375992e-09 7.6981033e-09 -380.40956 0 15513 -380.40956 -380.40956 -2.2213325e-09 1.0788072e-09 -4.4719764e-09 -3.2708283e-09 -380.40956 0 Loop time of 0.440089 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409559516 -380.409559516 -380.409559516 Force two-norm initial, final = 1.6847e-05 5.51143e-12 Force max component initial, final = 1.52231e-05 3.9063e-12 Final line search alpha, max atom move = 1 3.9063e-12 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38533 | 0.38533 | 0.38533 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 2.85 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.10 Other | | 0.0417 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15513 -380.40956 -380.40956 -0.0030469547 0.004235072 -0.017439333 0.004063397 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 15513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15513 -380.40956 -380.40956 -0.0030469547 0.004235072 -0.017439333 0.004063397 -380.40956 0 15600 -380.40956 -380.40956 1.1520032e-08 2.0765553e-07 1.1780622e-07 -2.9090165e-07 -380.40956 0 15700 -380.40956 -380.40956 -3.9333915e-08 -3.1229681e-08 -1.0029442e-07 1.3522352e-08 -380.40956 0 15800 -380.40956 -380.40956 -1.2070007e-11 -2.1875141e-09 5.2291215e-10 1.6283919e-09 -380.40956 0 15825 -380.40956 -380.40956 -3.5687891e-09 1.6172002e-09 -3.4760825e-09 -8.8474851e-09 -380.40956 0 Loop time of 0.327165 on 1 procs for 312 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 = -380.409559514 -380.409559514 -380.409559514 Force two-norm initial, final = 1.68579e-05 8.47822e-12 Force max component initial, final = 1.52334e-05 7.72833e-12 Final line search alpha, max atom move = 1 7.72833e-12 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28682 | 0.28682 | 0.28682 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009294 | 0.009294 | 0.009294 | 0.0 | 2.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.10 Other | | 0.03065 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15825 -380.40956 -380.40956 -0.0030492779 0.0042600394 -0.01745109 0.0040432167 -380.40956 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 15825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15825 -380.40956 -380.40956 -0.0030492779 0.0042600394 -0.01745109 0.0040432167 -380.40956 0 15900 -380.40956 -380.40956 6.7496878e-06 2.0838453e-06 3.4774592e-06 1.4687759e-05 -380.40956 0 16000 -380.40956 -380.40956 1.3390277e-08 6.2155266e-09 1.2898788e-08 2.1056516e-08 -380.40956 0 16064 -380.40956 -380.40956 6.1990894e-10 9.2601939e-10 -9.8690165e-10 1.9206091e-09 -380.40956 0 Loop time of 0.239032 on 1 procs for 239 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 = -380.409559514 -380.409559514 -380.409559514 Force two-norm initial, final = 1.68688e-05 6.43792e-12 Force max component initial, final = 1.52436e-05 1.67766e-12 Final line search alpha, max atom move = 1 1.67766e-12 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20973 | 0.20973 | 0.20973 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068297 | 0.0068297 | 0.0068297 | 0.0 | 2.86 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.10 Other | | 0.02219 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14645 6.30308 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.55219 -1671.0137 -1671.0137 2512.3709 -379.83007 0 100 -379.97223 -379.97223 -455.2436 -441.20327 -440.38732 -484.14022 -379.97223 0 200 -379.98856 -379.98856 34.384837 -3.5296055 82.276678 24.407438 -379.98856 0 300 -379.99081 -379.99081 -2.6955746 32.053576 -3.2449247 -36.895376 -379.99081 0 400 -380.39153 -380.39153 -230.69075 -1159.8051 1047.4425 -579.70971 -380.39153 0 500 -380.7383 -380.7383 -150.59235 -120.41296 -377.83514 46.471049 -380.7383 0 600 -380.78056 -380.78056 -207.53792 160.62496 -232.28062 -550.9581 -380.78056 0 700 -380.80831 -380.80831 88.744065 146.96678 151.56519 -32.299781 -380.80831 0 800 -380.8135 -380.8135 179.22326 80.247823 192.60764 264.81432 -380.8135 0 900 -380.81661 -380.81661 190.96455 335.25036 326.44012 -88.79684 -380.81661 0 1000 -380.81761 -380.81761 74.465845 61.46973 71.273484 90.654321 -380.81761 0 1100 -380.81882 -380.81882 -15.209592 -82.680012 46.978672 -9.9274346 -380.81882 0 1200 -380.82018 -380.82018 13.610168 11.910944 14.07498 14.844579 -380.82018 0 1300 -380.8213 -380.8213 -84.811297 -50.512091 -54.546958 -149.37484 -380.8213 0 1400 -380.82171 -380.82171 -8.634362 -15.937668 -18.025612 8.060194 -380.82171 0 1500 -380.82217 -380.82217 151.89098 117.31017 120.61771 217.74507 -380.82217 0 1600 -380.82236 -380.82236 -7.4802113 -2.3731415 -3.2879426 -16.77955 -380.82236 0 1700 -380.82238 -380.82238 6.9565348 7.8547867 -8.2180974 21.232915 -380.82238 0 1800 -380.8224 -380.8224 -4.4142154 -4.7417427 -3.1356013 -5.3653021 -380.8224 0 1900 -380.82241 -380.82241 -3.1149015 -3.8394564 4.1225896 -9.6278377 -380.82241 0 2000 -380.82241 -380.82241 -0.09739999 -0.38727182 -1.2555139 1.3505858 -380.82241 0 2100 -380.82241 -380.82241 1.1229729 1.1647032 -0.83659982 3.0408154 -380.82241 0 2200 -380.82242 -380.82242 -0.11781532 -0.96035281 1.3696579 -0.76275102 -380.82242 0 2300 -380.82242 -380.82242 0.51551068 -0.0027406681 0.30071221 1.2485605 -380.82242 0 2400 -380.82242 -380.82242 0.37697619 0.61713695 0.22696967 0.28682196 -380.82242 0 2500 -380.82242 -380.82242 0.53130072 0.21398244 0.6542637 0.72565601 -380.82242 0 2600 -380.82242 -380.82242 0.19688873 0.66376017 -0.033933006 -0.039160974 -380.82242 0 2700 -380.82242 -380.82242 -0.5249643 0.0020853781 -0.22896814 -1.3480101 -380.82242 0 2800 -380.82242 -380.82242 -0.05637328 -0.21339434 0.34710277 -0.30282826 -380.82242 0 2900 -380.82242 -380.82242 -0.1508946 -0.41976249 -0.21889289 0.18597158 -380.82242 0 3000 -380.82242 -380.82242 -0.0013348894 -0.023782093 -0.079196137 0.098973562 -380.82242 0 3100 -380.82242 -380.82242 0.10921259 0.21594651 -0.070848753 0.18254003 -380.82242 0 3200 -380.82242 -380.82242 0.053270517 0.046436628 0.05443129 0.058943633 -380.82242 0 3300 -380.82242 -380.82242 -0.018584089 -0.01612773 -0.015208146 -0.02441639 -380.82242 0 3400 -380.82242 -380.82242 -1.3084872e-05 -0.00023600953 0.0001400294 5.6725513e-05 -380.82242 0 3500 -380.82242 -380.82242 4.1646481e-06 1.0181135e-05 1.4769933e-05 -1.2457124e-05 -380.82242 0 3600 -380.82242 -380.82242 -1.5946182e-06 2.7295098e-06 -4.2815236e-06 -3.2318409e-06 -380.82242 0 3700 -380.82242 -380.82242 2.5435265e-09 -1.6729659e-06 1.3425856e-06 3.3801094e-07 -380.82242 0 3800 -380.82242 -380.82242 1.8306838e-08 -4.2066269e-09 3.8476813e-08 2.0650329e-08 -380.82242 0 3900 -380.82242 -380.82242 1.4270513e-08 4.9192097e-08 7.3045755e-09 -1.3685134e-08 -380.82242 0 4000 -380.82242 -380.82242 -4.4205657e-09 -6.3941042e-09 -5.8214903e-09 -1.0461024e-09 -380.82242 0 4066 -380.82242 -380.82242 -2.8881128e-09 1.6936545e-09 -1.1277586e-09 -9.2302342e-09 -380.82242 0 Loop time of 5.10098 on 1 procs for 4066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.830070548 -380.822418779 -380.822418779 Force two-norm initial, final = 3.17832 9.42782e-12 Force max component initial, final = 2.19154 8.05312e-12 Final line search alpha, max atom move = 1 8.05312e-12 Iterations, force evaluations = 4066 8131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.813 | 3.813 | 3.813 | 0.0 | 74.75 Neigh | 0.69504 | 0.69504 | 0.69504 | 0.0 | 13.63 Comm | 0.17657 | 0.17657 | 0.17657 | 0.0 | 3.46 Output | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4154 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1349 Dangerous builds = 858 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4066 -380.76281 -380.76281 8.4827351 -3712.5237 3522.1042 215.86765 -380.76281 0 4100 -380.78375 -380.78375 -37.04926 -38.247296 -41.747441 -31.153043 -380.78375 0 4200 -380.78491 -380.78491 -92.022911 -86.156639 -83.452656 -106.45944 -380.78491 0 4300 -380.78516 -380.78516 75.883848 144.60235 65.990978 17.058217 -380.78516 0 4400 -380.78527 -380.78527 -22.667167 7.7503185 -11.799922 -63.951898 -380.78527 0 4500 -380.78533 -380.78533 -1.7368144 -2.5489564 -2.3789503 -0.28253658 -380.78533 0 4600 -380.78548 -380.78548 -15.230288 -13.333807 -21.35758 -10.999477 -380.78548 0 4700 -380.78551 -380.78551 4.375449 -2.7304371 9.3626715 6.4941126 -380.78551 0 4800 -380.78553 -380.78553 0.12317115 0.81030921 0.14715875 -0.58795451 -380.78553 0 4900 -380.78553 -380.78553 0.13728845 1.6473736 -0.76196497 -0.47354326 -380.78553 0 5000 -380.78553 -380.78553 -2.3737158 -0.75794115 -7.9653054 1.6020991 -380.78553 0 5100 -380.78553 -380.78553 1.4689744 1.7866387 1.4875299 1.1327546 -380.78553 0 5200 -380.78553 -380.78553 0.22053281 0.093343425 0.55516948 0.01308554 -380.78553 0 5300 -380.78553 -380.78553 0.41562509 0.51441029 0.10959346 0.62287153 -380.78553 0 5400 -380.78553 -380.78553 0.1107416 0.075445642 0.24164515 0.015133995 -380.78553 0 5500 -380.78553 -380.78553 0.19247472 0.08156763 0.50662691 -0.010770392 -380.78553 0 5600 -380.78553 -380.78553 -0.46230063 -0.047116531 -0.70421677 -0.63556858 -380.78553 0 5700 -380.78553 -380.78553 0.018363535 -0.0497294 0.015809106 0.089010898 -380.78553 0 5800 -380.78553 -380.78553 -0.042038232 -0.16003251 -0.041166259 0.075084069 -380.78553 0 5900 -380.78553 -380.78553 -0.0024713618 -0.0024533347 -0.00244729 -0.0025134608 -380.78553 0 6000 -380.78553 -380.78553 1.8847298e-06 0.0013506307 -0.0014509705 0.00010599396 -380.78553 0 6100 -380.78553 -380.78553 -1.1102008e-06 -6.4345492e-06 4.5983712e-06 -1.4944245e-06 -380.78553 0 6200 -380.78553 -380.78553 3.3885938e-07 -2.2329413e-07 -1.6883433e-07 1.4087066e-06 -380.78553 0 6300 -380.78553 -380.78553 8.2057433e-07 2.680545e-06 1.8196542e-06 -2.0384762e-06 -380.78553 0 6400 -380.78553 -380.78553 5.7187928e-09 5.4903616e-09 -2.8992574e-09 1.4565274e-08 -380.78553 0 6500 -380.78553 -380.78553 -2.4364818e-09 9.7220605e-09 1.3309442e-08 -3.0340948e-08 -380.78553 0 6600 -380.78553 -380.78553 1.0872834e-08 7.8116335e-09 -4.1396913e-08 6.620378e-08 -380.78553 0 6650 -380.78553 -380.78553 3.7279023e-10 -2.099086e-10 -6.8583137e-10 2.0141107e-09 -380.78553 0 Loop time of 2.92878 on 1 procs for 2584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762806507 -380.785534446 -380.785534446 Force two-norm initial, final = 4.47403 2.56004e-12 Force max component initial, final = 3.23948 1.7571e-12 Final line search alpha, max atom move = 1 1.7571e-12 Iterations, force evaluations = 2584 5168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.369 | 2.369 | 2.369 | 0.0 | 80.89 Neigh | 0.21084 | 0.21084 | 0.21084 | 0.0 | 7.20 Comm | 0.093457 | 0.093457 | 0.093457 | 0.0 | 3.19 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2549 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 398 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -380.73006 -380.73006 -77.717688 -261.68931 -252.22945 280.7657 -380.73006 0 6700 -380.73021 -380.73021 0.15039238 -2.5246831 -0.73191891 3.7077791 -380.73021 0 6800 -380.73021 -380.73021 0.54547574 0.48114505 0.57761713 0.57766505 -380.73021 0 6900 -380.73021 -380.73021 0.0003084045 0.0017097489 0.00084101421 -0.0016255496 -380.73021 0 6911 -380.73021 -380.73021 0.0021150941 -0.015551085 0.012171121 0.0097252462 -380.73021 0 Loop time of 0.326733 on 1 procs for 261 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 = -380.730058136 -380.730212237 -380.730212237 Force two-norm initial, final = 0.401783 1.92515e-05 Force max component initial, final = 0.244962 1.35687e-05 Final line search alpha, max atom move = 1 1.35687e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26353 | 0.26353 | 0.26353 | 0.0 | 80.65 Neigh | 0.024657 | 0.024657 | 0.024657 | 0.0 | 7.55 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 3.11 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.09 Other | | 0.02804 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 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 : 6911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6911 -380.35905 -380.35905 1252.4102 -1964.5948 3336.8488 2384.9765 -380.35905 0 7000 -380.3848 -380.3848 -64.170368 22.647925 79.558107 -294.71714 -380.3848 0 7100 -380.38525 -380.38525 2.2450071 18.432693 -0.68778097 -11.009891 -380.38525 0 7200 -380.38526 -380.38526 1.9274984 1.5264179 2.1191134 2.136964 -380.38526 0 7300 -380.38526 -380.38526 -0.00093840588 -0.01090466 0.0044186679 0.0036707743 -380.38526 0 7400 -380.38526 -380.38526 2.6182158e-05 -3.2630493e-05 0.00015547232 -4.4295349e-05 -380.38526 0 7500 -380.38526 -380.38526 3.9777596e-09 2.1353404e-08 -2.7134238e-08 1.7714113e-08 -380.38526 0 7568 -380.38526 -380.38526 2.7918328e-09 -2.3848045e-09 6.686551e-09 4.073752e-09 -380.38526 0 Loop time of 0.821628 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.359053257 -380.385256779 -380.385256779 Force two-norm initial, final = 3.98832 8.68002e-12 Force max component initial, final = 2.91111 5.83105e-12 Final line search alpha, max atom move = 1 5.83105e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61628 | 0.61628 | 0.61628 | 0.0 | 75.01 Neigh | 0.11235 | 0.11235 | 0.11235 | 0.0 | 13.67 Comm | 0.027343 | 0.027343 | 0.027343 | 0.0 | 3.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.08 Other | | 0.06484 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 216 Dangerous builds = 132 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7568 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7568 -380.38498 -380.38498 0.16762841 -2.4873519 1.1489146 1.8413225 -380.38498 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7568 -380.38498 -380.38498 0.16762841 -2.4873519 1.1489146 1.8413225 -380.38498 0 7600 -380.38498 -380.38498 0.12357812 0.14311869 0.099371606 0.12824406 -380.38498 0 7700 -380.38498 -380.38498 0.0048774681 -0.0040296058 -0.0092851004 0.027947111 -380.38498 0 7800 -380.38498 -380.38498 5.5032833e-06 -5.2791464e-05 -5.171535e-05 0.00012101666 -380.38498 0 7900 -380.38498 -380.38498 -6.7972496e-07 -1.5062604e-06 -3.4356957e-07 -1.893449e-07 -380.38498 0 8000 -380.38498 -380.38498 -2.4776303e-08 -1.8357012e-08 -2.8450118e-08 -2.7521779e-08 -380.38498 0 8100 -380.38498 -380.38498 -1.9929861e-09 -2.305054e-09 7.6288906e-10 -4.4367933e-09 -380.38498 0 8104 -380.38498 -380.38498 -3.4282962e-09 -1.8793585e-09 -3.4735815e-09 -4.9319485e-09 -380.38498 0 Loop time of 0.603673 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384980683 -380.384980906 -380.384980906 Force two-norm initial, final = 0.00318252 7.50515e-12 Force max component initial, final = 0.0021726 4.30785e-12 Final line search alpha, max atom move = 1 4.30785e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53 | 0.53 | 0.53 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016847 | 0.016847 | 0.016847 | 0.0 | 2.79 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.0561 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8104 -380.38489 -380.38489 0.044367088 -0.86356186 0.39164605 0.60501708 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8104 -380.38489 -380.38489 0.044367088 -0.86356186 0.39164605 0.60501708 -380.38489 0 8200 -380.38489 -380.38489 -0.01264778 -0.022274609 -0.0059466103 -0.0097221203 -380.38489 0 8300 -380.38489 -380.38489 -9.3440865e-05 -0.00095885602 0.0009516858 -0.00027315237 -380.38489 0 8400 -380.38489 -380.38489 9.5621826e-06 5.0826763e-05 -2.6677432e-05 4.5372172e-06 -380.38489 0 8500 -380.38489 -380.38489 6.0595714e-08 -3.1571669e-08 4.0511364e-08 1.7284745e-07 -380.38489 0 8600 -380.38489 -380.38489 1.1284032e-08 3.6591528e-08 -1.819085e-08 1.5451418e-08 -380.38489 0 8627 -380.38489 -380.38489 -3.7346849e-09 -2.0472232e-09 -5.3673172e-09 -3.7895142e-09 -380.38489 0 Loop time of 0.574439 on 1 procs for 523 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384887595 -380.384887802 -380.384887802 Force two-norm initial, final = 0.00163644 7.113e-12 Force max component initial, final = 0.000754286 4.68813e-12 Final line search alpha, max atom move = 1 4.68813e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5044 | 0.5044 | 0.5044 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016105 | 0.016105 | 0.016105 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.05325 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8627 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8627 -380.38498 -380.38498 -0.079262235 0.76020635 -0.36579898 -0.63219407 -380.38498 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8627 -380.38498 -380.38498 -0.079262235 0.76020635 -0.36579898 -0.63219407 -380.38498 0 8700 -380.38498 -380.38498 -0.2838139 -0.049085121 -0.1787802 -0.62357638 -380.38498 0 8800 -380.38498 -380.38498 -0.021248875 0.03247597 -0.024912757 -0.071309838 -380.38498 0 8900 -380.38498 -380.38498 -0.008753007 -0.016301899 -0.0099985637 4.1441892e-05 -380.38498 0 9000 -380.38498 -380.38498 -0.00070986069 0.0013281109 0.0010812335 -0.0045389264 -380.38498 0 9100 -380.38498 -380.38498 -1.2778205e-08 2.8013977e-08 -5.8534047e-08 -7.8145457e-09 -380.38498 0 9200 -380.38498 -380.38498 1.0164344e-08 1.4089827e-08 7.6634109e-09 8.7397942e-09 -380.38498 0 9232 -380.38498 -380.38498 -1.5028525e-09 -1.276226e-09 -2.2260057e-09 -1.0063257e-09 -380.38498 0 Loop time of 0.664508 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384977403 -380.38497761 -380.38497761 Force two-norm initial, final = 0.00160052 3.62182e-12 Force max component initial, final = 0.000664009 1.94433e-12 Final line search alpha, max atom move = 1 1.94433e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58278 | 0.58278 | 0.58278 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.06234 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9232 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9232 -380.38491 -380.38491 0.05190965 -0.58837543 0.27772443 0.46637994 -380.38491 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9232 -380.38491 -380.38491 0.05190965 -0.58837543 0.27772443 0.46637994 -380.38491 0 9300 -380.38491 -380.38491 0.0029451108 0.0042555114 -0.00086030448 0.0054401253 -380.38491 0 9400 -380.38491 -380.38491 0.0054916213 0.0037901165 0.0056880853 0.006996662 -380.38491 0 9500 -380.38491 -380.38491 0.00039872547 0.00070617151 0.0010667326 -0.00057672774 -380.38491 0 9600 -380.38491 -380.38491 -1.9774399e-06 1.7418053e-06 5.079646e-07 -8.1820897e-06 -380.38491 0 9602 -380.38491 -380.38491 -3.640439e-06 -7.0814269e-06 -6.0834192e-06 2.2435291e-06 -380.38491 0 Loop time of 0.38612 on 1 procs for 370 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 = -380.384909792 -380.384909844 -380.384909844 Force two-norm initial, final = 0.000959819 9.79765e-09 Force max component initial, final = 0.000513922 6.18534e-09 Final line search alpha, max atom move = 1 6.18534e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33991 | 0.33991 | 0.33991 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 2.75 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.10 Other | | 0.03514 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9602 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9602 -380.38489 -380.38489 0.021041499 -0.18238987 0.088364613 0.15714976 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9602 -380.38489 -380.38489 0.021041499 -0.18238987 0.088364613 0.15714976 -380.38489 0 9700 -380.38489 -380.38489 -0.0020163584 -0.0052668371 -0.0035144166 0.0027321783 -380.38489 0 9800 -380.38489 -380.38489 -3.7614802e-05 -0.00042638237 0.00077220148 -0.00045866351 -380.38489 0 9900 -380.38489 -380.38489 -8.0588096e-08 7.1557219e-07 -1.1808772e-06 2.2354074e-07 -380.38489 0 10000 -380.38489 -380.38489 -6.2581352e-09 -8.1906028e-08 1.3936014e-07 -7.6228518e-08 -380.38489 0 10100 -380.38489 -380.38489 5.4186793e-08 5.0429347e-08 7.5371403e-08 3.6759628e-08 -380.38489 0 10200 -380.38489 -380.38489 -3.3503195e-09 -1.7858129e-08 3.7888393e-08 -3.0081222e-08 -380.38489 0 10285 -380.38489 -380.38489 1.4266201e-09 1.2414945e-09 2.0390741e-09 9.9929174e-10 -380.38489 0 Loop time of 0.73722 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384887751 -380.384887802 -380.384887802 Force two-norm initial, final = 0.000690012 2.71279e-12 Force max component initial, final = 0.000283181 1.78105e-12 Final line search alpha, max atom move = 1 1.78105e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64903 | 0.64903 | 0.64903 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 2.76 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.10 Other | | 0.06701 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10285 -380.38491 -380.38491 -0.0098877451 0.22354491 -0.10099743 -0.15221071 -380.38491 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10285 -380.38491 -380.38491 -0.0098877451 0.22354491 -0.10099743 -0.15221071 -380.38491 0 10300 -380.38491 -380.38491 -0.21265027 -0.39801187 -0.20189683 -0.038042092 -380.38491 0 10400 -380.38491 -380.38491 -0.023262966 -0.022375108 0.033503741 -0.080917531 -380.38491 0 10500 -380.38491 -380.38491 -1.6293873e-05 0.001740739 6.4435145e-05 -0.0018540558 -380.38491 0 10600 -380.38491 -380.38491 6.5468052e-05 2.6121349e-05 0.00016370063 6.5821764e-06 -380.38491 0 10654 -380.38491 -380.38491 -5.4273872e-06 -5.8190076e-05 -5.2268927e-05 9.4176841e-05 -380.38491 0 Loop time of 0.395683 on 1 procs for 369 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384911441 -380.384911492 -380.384911492 Force two-norm initial, final = 0.000699679 1.07297e-07 Force max component initial, final = 0.00028299 8.22596e-08 Final line search alpha, max atom move = 1 8.22596e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3484 | 0.3484 | 0.3484 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 2.75 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.09 Other | | 0.03596 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10654 -380.38489 -380.38489 0.0080181096 -0.16388536 0.074154468 0.11378522 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10654 -380.38489 -380.38489 0.0080181096 -0.16388536 0.074154468 0.11378522 -380.38489 0 10700 -380.38489 -380.38489 0.0091210721 0.01322674 0.0059182375 0.0082182387 -380.38489 0 10800 -380.38489 -380.38489 9.2353125e-06 9.0609789e-06 9.5463209e-06 9.0986376e-06 -380.38489 0 10900 -380.38489 -380.38489 1.1021004e-07 2.2313656e-07 7.0883936e-08 3.6609628e-08 -380.38489 0 10971 -380.38489 -380.38489 1.2734218e-09 1.747327e-09 4.6576424e-10 1.6071742e-09 -380.38489 0 Loop time of 0.351085 on 1 procs for 317 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 = -380.384893918 -380.384893931 -380.384893931 Force two-norm initial, final = 0.000375895 2.40852e-12 Force max component initial, final = 0.000143841 1.52622e-12 Final line search alpha, max atom move = 1 1.52622e-12 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30879 | 0.30879 | 0.30879 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097108 | 0.0097108 | 0.0097108 | 0.0 | 2.77 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.09 Other | | 0.03219 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10971 -380.38489 -380.38489 0.00029550579 -0.06233844 0.026865412 0.036359546 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10971 -380.38489 -380.38489 0.00029550579 -0.06233844 0.026865412 0.036359546 -380.38489 0 11000 -380.38489 -380.38489 0.12426283 0.12632791 0.09864621 0.14781436 -380.38489 0 11100 -380.38489 -380.38489 -0.00038648673 -0.00027953661 -0.00034768229 -0.00053224129 -380.38489 0 11200 -380.38489 -380.38489 1.0398985e-06 -7.8909631e-06 6.2814231e-06 4.7292357e-06 -380.38489 0 11300 -380.38489 -380.38489 -1.5887064e-08 7.4829227e-08 -2.3037251e-07 1.0788209e-07 -380.38489 0 11349 -380.38489 -380.38489 -5.4436904e-09 -1.076073e-08 2.0616232e-08 -2.6186573e-08 -380.38489 0 Loop time of 0.41431 on 1 procs for 378 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 = -380.384887789 -380.384887802 -380.384887802 Force two-norm initial, final = 0.000332954 3.39666e-11 Force max component initial, final = 0.000138995 2.28729e-11 Final line search alpha, max atom move = 1 2.28729e-11 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36428 | 0.36428 | 0.36428 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011509 | 0.011509 | 0.011509 | 0.0 | 2.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.09 Other | | 0.03804 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11349 -380.38489 -380.38489 -0.0074430466 0.039135644 -0.020477732 -0.040987051 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11349 -380.38489 -380.38489 -0.0074430466 0.039135644 -0.020477732 -0.040987051 -380.38489 0 11400 -380.38489 -380.38489 -0.047448285 -0.10656328 -0.018705683 -0.01707589 -380.38489 0 11500 -380.38489 -380.38489 1.7929308e-06 -6.5780722e-05 5.3581751e-05 1.7577763e-05 -380.38489 0 11600 -380.38489 -380.38489 3.8426712e-07 4.7907465e-07 4.1084743e-07 2.6287929e-07 -380.38489 0 11697 -380.38489 -380.38489 -3.9246415e-09 1.343904e-08 -1.9603512e-08 -5.609452e-09 -380.38489 0 Loop time of 0.35686 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384893094 -380.384893107 -380.384893107 Force two-norm initial, final = 0.00033032 2.29069e-11 Force max component initial, final = 0.000139238 1.71229e-11 Final line search alpha, max atom move = 1 1.71229e-11 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31412 | 0.31412 | 0.31412 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009861 | 0.009861 | 0.009861 | 0.0 | 2.76 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.09 Other | | 0.0325 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11697 -380.38489 -380.38489 0.0044783893 -0.03260146 0.01616472 0.029871907 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11697 -380.38489 -380.38489 0.0044783893 -0.03260146 0.01616472 0.029871907 -380.38489 0 11700 -380.38489 -380.38489 -0.060612783 0.087874881 -0.5838 0.31408677 -380.38489 0 11800 -380.38489 -380.38489 9.8222269e-07 -5.7389934e-06 1.1092058e-05 -2.4063966e-06 -380.38489 0 11900 -380.38489 -380.38489 4.924375e-08 6.3354845e-08 2.0650262e-08 6.3726145e-08 -380.38489 0 11984 -380.38489 -380.38489 -1.5274978e-08 -6.0547808e-08 3.1639234e-08 -1.691636e-08 -380.38489 0 Loop time of 0.326561 on 1 procs for 287 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 = -380.384889022 -380.384889025 -380.384889025 Force two-norm initial, final = 0.0001682 6.18445e-11 Force max component initial, final = 7.02056e-05 5.2886e-11 Final line search alpha, max atom move = 1 5.2886e-11 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28637 | 0.28637 | 0.28637 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090611 | 0.0090611 | 0.0090611 | 0.0 | 2.77 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.10 Other | | 0.03076 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11984 -380.38489 -380.38489 0.002573461 -0.0071881432 0.0043316213 0.010576905 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11984 -380.38489 -380.38489 0.002573461 -0.0071881432 0.0043316213 0.010576905 -380.38489 0 12000 -380.38489 -380.38489 0.0010091538 -0.027459966 0.037724798 -0.0072373713 -380.38489 0 12100 -380.38489 -380.38489 0.00013803371 6.5762631e-05 -6.7777875e-05 0.00041611636 -380.38489 0 12200 -380.38489 -380.38489 3.3964746e-07 4.4043426e-06 -1.1942185e-05 8.5567847e-06 -380.38489 0 12300 -380.38489 -380.38489 -2.5427297e-08 4.2510779e-08 -2.9658688e-08 -8.9133981e-08 -380.38489 0 12334 -380.38489 -380.38489 -1.365909e-09 -5.7045494e-10 5.02159e-10 -4.029431e-09 -380.38489 0 Loop time of 0.406958 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 = -380.384887799 -380.384887802 -380.384887802 Force two-norm initial, final = 0.000163448 6.74006e-12 Force max component initial, final = 6.89968e-05 3.51954e-12 Final line search alpha, max atom move = 1 3.51954e-12 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.357 | 0.357 | 0.357 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 2.79 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.10 Other | | 0.03813 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12334 -380.38489 -380.38489 0.00060830192 0.018134468 -0.0075069904 -0.0088025722 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12334 -380.38489 -380.38489 0.00060830192 0.018134468 -0.0075069904 -0.0088025722 -380.38489 0 12400 -380.38489 -380.38489 0.00022028601 -0.0019709641 0.0026548367 -2.3014605e-05 -380.38489 0 12500 -380.38489 -380.38489 9.6718583e-06 -3.9068201e-05 2.0420165e-05 4.7663611e-05 -380.38489 0 12600 -380.38489 -380.38489 4.6134172e-10 -7.1069267e-09 -1.4693177e-08 2.3184128e-08 -380.38489 0 12700 -380.38489 -380.38489 -8.5334057e-09 -8.6234875e-09 -1.4704136e-08 -2.2725933e-09 -380.38489 0 12712 -380.38489 -380.38489 7.9367766e-09 5.8511886e-09 1.4443878e-08 3.5152633e-09 -380.38489 0 Loop time of 0.401084 on 1 procs for 378 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 = -380.384889434 -380.384889437 -380.384889437 Force two-norm initial, final = 0.000164101 1.43312e-11 Force max component initial, final = 6.89126e-05 1.26161e-11 Final line search alpha, max atom move = 1 1.26161e-11 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35258 | 0.35258 | 0.35258 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.78 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.10 Other | | 0.0369 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12712 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12712 -380.38489 -380.38489 -0.00011355015 -0.012323611 0.0052352951 0.006747666 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12712 -380.38489 -380.38489 -0.00011355015 -0.012323611 0.0052352951 0.006747666 -380.38489 0 12800 -380.38489 -380.38489 -0.00012798269 -7.3897473e-05 -0.00019696483 -0.00011308578 -380.38489 0 12900 -380.38489 -380.38489 -1.7572651e-07 2.5283777e-06 -4.7955222e-07 -2.5760051e-06 -380.38489 0 13000 -380.38489 -380.38489 -2.5280264e-08 -3.6544827e-08 -6.1163413e-09 -3.3179624e-08 -380.38489 0 13100 -380.38489 -380.38489 1.6030555e-09 7.0104032e-09 2.5225056e-09 -4.7237422e-09 -380.38489 0 13110 -380.38489 -380.38489 -4.9052441e-09 -4.3475775e-09 -7.129566e-09 -3.2385889e-09 -380.38489 0 Loop time of 0.433921 on 1 procs for 398 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 = -380.384888262 -380.384888262 -380.384888262 Force two-norm initial, final = 8.25612e-05 8.19025e-12 Force max component initial, final = 3.4603e-05 6.22739e-12 Final line search alpha, max atom move = 1 6.22739e-12 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38151 | 0.38151 | 0.38151 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 2.77 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.10 Other | | 0.03991 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13110 -380.38489 -380.38489 -0.00059288352 -0.0059748289 0.0022763813 0.0019197971 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13110 -380.38489 -380.38489 -0.00059288352 -0.0059748289 0.0022763813 0.0019197971 -380.38489 0 13200 -380.38489 -380.38489 -0.0015317994 -0.0016806863 -0.0023375462 -0.00057716556 -380.38489 0 13300 -380.38489 -380.38489 4.5326487e-07 -2.5715905e-06 2.6539486e-06 1.2774365e-06 -380.38489 0 13400 -380.38489 -380.38489 -1.2547884e-07 -1.9901762e-07 -1.1765621e-07 -5.9762688e-08 -380.38489 0 13466 -380.38489 -380.38489 -1.9206451e-09 -1.3819918e-09 -2.4796761e-09 -1.9002674e-09 -380.38489 0 Loop time of 0.400087 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384887801 -380.384887802 -380.384887802 Force two-norm initial, final = 8.17159e-05 4.08404e-12 Force max component initial, final = 3.43004e-05 2.1659e-12 Final line search alpha, max atom move = 1 2.1659e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35154 | 0.35154 | 0.35154 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010972 | 0.010972 | 0.010972 | 0.0 | 2.74 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.10 Other | | 0.03707 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13466 -380.38489 -380.38489 -0.0010943738 0.00034000432 -0.00068396099 -0.0029391646 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13466 -380.38489 -380.38489 -0.0010943738 0.00034000432 -0.00068396099 -0.0029391646 -380.38489 0 13500 -380.38489 -380.38489 -0.04605979 -0.037272114 -0.041687829 -0.059219428 -380.38489 0 13600 -380.38489 -380.38489 5.6035666e-05 6.5134413e-05 7.4473534e-05 2.8499052e-05 -380.38489 0 13700 -380.38489 -380.38489 -1.1908048e-08 -1.0371379e-08 -2.8753228e-08 3.4004648e-09 -380.38489 0 13782 -380.38489 -380.38489 -1.1270726e-08 -3.0543397e-08 2.533541e-08 -2.8604192e-08 -380.38489 0 Loop time of 0.341825 on 1 procs for 316 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 = -380.384888056 -380.384888056 -380.384888056 Force two-norm initial, final = 8.15509e-05 4.36909e-11 Force max component initial, final = 3.43511e-05 2.66784e-11 Final line search alpha, max atom move = 1 2.66784e-11 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30065 | 0.30065 | 0.30065 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094445 | 0.0094445 | 0.0094445 | 0.0 | 2.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.03135 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13782 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13782 -380.38489 -380.38489 0.00059730456 -0.00098045881 0.00071257585 0.0020597966 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13782 -380.38489 -380.38489 0.00059730456 -0.00098045881 0.00071257585 0.0020597966 -380.38489 0 13800 -380.38489 -380.38489 0.0024189946 -0.00036117173 0.0016105211 0.0060076345 -380.38489 0 13900 -380.38489 -380.38489 2.9500759e-07 2.6631979e-06 -1.8764261e-06 9.8251045e-08 -380.38489 0 13956 -380.38489 -380.38489 1.5490498e-08 3.0837656e-09 -8.1258941e-08 1.2464667e-07 -380.38489 0 Loop time of 0.193994 on 1 procs for 174 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 = -380.38488784 -380.38488784 -380.38488784 Force two-norm initial, final = 4.08081e-05 1.96694e-10 Force max component initial, final = 1.72128e-05 1.08874e-10 Final line search alpha, max atom move = 1 1.08874e-10 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17036 | 0.17036 | 0.17036 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054746 | 0.0054746 | 0.0054746 | 0.0 | 2.82 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.10 Other | | 0.01793 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13956 -380.38489 -380.38489 0.00047271008 0.00059971865 -2.7491262e-05 0.00084590286 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13956 -380.38489 -380.38489 0.00047271008 0.00059971865 -2.7491262e-05 0.00084590286 -380.38489 0 14000 -380.38489 -380.38489 0.0017314836 0.012380842 0.01128742 -0.018473811 -380.38489 0 14100 -380.38489 -380.38489 1.3971796e-08 9.9808934e-07 5.7260091e-07 -1.5287749e-06 -380.38489 0 14200 -380.38489 -380.38489 1.1277167e-08 1.0132098e-08 1.4073896e-08 9.6255073e-09 -380.38489 0 14261 -380.38489 -380.38489 -1.5617658e-08 -2.6144785e-08 -2.6167903e-08 5.4597152e-09 -380.38489 0 Loop time of 0.325493 on 1 procs for 305 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384887802 -380.384887802 -380.384887802 Force two-norm initial, final = 4.07634e-05 3.30362e-11 Force max component initial, final = 1.71362e-05 2.28566e-11 Final line search alpha, max atom move = 1 2.28566e-11 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28643 | 0.28643 | 0.28643 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090752 | 0.0090752 | 0.0090752 | 0.0 | 2.79 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.10 Other | | 0.0296 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14261 -380.38489 -380.38489 0.00034548923 0.0021751053 -0.00076778832 -0.00037084927 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14261 -380.38489 -380.38489 0.00034548923 0.0021751053 -0.00076778832 -0.00037084927 -380.38489 0 14300 -380.38489 -380.38489 -0.00028534281 0.0097629826 -0.012003761 0.0013847496 -380.38489 0 14400 -380.38489 -380.38489 -9.1157944e-07 1.3160419e-05 -1.350514e-05 -2.390017e-06 -380.38489 0 14500 -380.38489 -380.38489 2.6802038e-08 3.3000245e-08 1.2566023e-08 3.4839846e-08 -380.38489 0 14595 -380.38489 -380.38489 -5.5213213e-09 -2.4245473e-10 -1.2621592e-08 -3.6999171e-09 -380.38489 0 Loop time of 0.35794 on 1 procs for 334 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 = -380.384887943 -380.384887943 -380.384887943 Force two-norm initial, final = 4.08045e-05 1.21463e-11 Force max component initial, final = 1.71132e-05 1.10244e-11 Final line search alpha, max atom move = 1 1.10244e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31438 | 0.31438 | 0.31438 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099275 | 0.0099275 | 0.0099275 | 0.0 | 2.77 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.10 Other | | 0.03322 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14595 -380.38489 -380.38489 -0.00016000989 -0.0012897544 0.00047655684 0.0003331679 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14595 -380.38489 -380.38489 -0.00016000989 -0.0012897544 0.00047655684 0.0003331679 -380.38489 0 14600 -380.38489 -380.38489 -0.024052789 -0.034888538 -0.020132512 -0.017137318 -380.38489 0 14700 -380.38489 -380.38489 -5.4307021e-06 -5.7836662e-06 -5.9858316e-06 -4.5226084e-06 -380.38489 0 14764 -380.38489 -380.38489 -5.2846306e-08 -6.482224e-08 -4.8795329e-08 -4.492135e-08 -380.38489 0 Loop time of 0.185926 on 1 procs for 169 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38488785 -380.38488785 -380.38488785 Force two-norm initial, final = 2.04143e-05 1.12314e-10 Force max component initial, final = 8.56593e-06 5.66196e-11 Final line search alpha, max atom move = 1 5.66196e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16362 | 0.16362 | 0.16362 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051322 | 0.0051322 | 0.0051322 | 0.0 | 2.76 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.10 Other | | 0.01694 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14764 -380.38489 -380.38489 -0.00019160734 -0.00089557239 0.00029144302 2.9307352e-05 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14764 -380.38489 -380.38489 -0.00019160734 -0.00089557239 0.00029144302 2.9307352e-05 -380.38489 0 14800 -380.38489 -380.38489 0.017052261 0.025210302 0.012130751 0.013815728 -380.38489 0 14900 -380.38489 -380.38489 -9.9002843e-08 4.7413147e-07 8.3058246e-07 -1.6017225e-06 -380.38489 0 14984 -380.38489 -380.38489 3.6843411e-09 4.0935263e-09 4.545932e-09 2.413565e-09 -380.38489 0 Loop time of 0.229079 on 1 procs for 220 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384887802 -380.384887802 -380.384887802 Force two-norm initial, final = 2.03932e-05 8.4061e-12 Force max component initial, final = 8.54672e-06 3.97069e-12 Final line search alpha, max atom move = 1 3.97069e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20164 | 0.20164 | 0.20164 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062733 | 0.0062733 | 0.0062733 | 0.0 | 2.74 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.10 Other | | 0.0209 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14984 -380.38489 -380.38489 -0.00022345134 -0.00050181524 0.00010640541 -0.00027494419 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14984 -380.38489 -380.38489 -0.00022345134 -0.00050181524 0.00010640541 -0.00027494419 -380.38489 0 15000 -380.38489 -380.38489 -0.028907415 -0.029894895 -0.028801719 -0.028025632 -380.38489 0 15100 -380.38489 -380.38489 -7.2979847e-06 -6.7322702e-06 -5.6161545e-06 -9.5455293e-06 -380.38489 0 15200 -380.38489 -380.38489 1.0516045e-07 5.0807793e-08 1.630174e-07 1.0165614e-07 -380.38489 0 15300 -380.38489 -380.38489 -8.5672965e-11 -1.550355e-09 -1.9309218e-10 1.4864283e-09 -380.38489 0 15345 -380.38489 -380.38489 -1.722469e-09 -1.6709694e-09 -1.5820282e-09 -1.9144096e-09 -380.38489 0 Loop time of 0.395932 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384887799 -380.384887799 -380.384887799 Force two-norm initial, final = 2.03829e-05 2.9432e-12 Force max component initial, final = 8.55874e-06 1.67216e-12 Final line search alpha, max atom move = 1 1.67216e-12 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34747 | 0.34747 | 0.34747 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 2.80 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.10 Other | | 0.03688 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15345 -380.38489 -380.38489 -0.00025530522 -0.00010804136 -7.8691642e-05 -0.00057918266 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15345 -380.38489 -380.38489 -0.00025530522 -0.00010804136 -7.8691642e-05 -0.00057918266 -380.38489 0 15400 -380.38489 -380.38489 -0.00045205871 7.3660638e-06 -0.00096431559 -0.00039922661 -380.38489 0 15500 -380.38489 -380.38489 1.2850502e-08 1.2129591e-08 8.4173565e-09 1.8004559e-08 -380.38489 0 15600 -380.38489 -380.38489 -1.117619e-08 -1.8473735e-08 -8.4070824e-09 -6.6477512e-09 -380.38489 0 15697 -380.38489 -380.38489 -1.5726586e-09 -2.5813238e-09 -2.4937691e-09 3.5711718e-10 -380.38489 0 Loop time of 0.372443 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38488784 -380.38488784 -380.38488784 Force two-norm initial, final = 2.03834e-05 3.56522e-12 Force max component initial, final = 8.57798e-06 2.25468e-12 Final line search alpha, max atom move = 1 2.25468e-12 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32831 | 0.32831 | 0.32831 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 2.75 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.11 Other | | 0.03342 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15697 -380.38489 -380.38489 0.00013084189 3.4768454e-06 6.2516509e-05 0.00032653232 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15697 -380.38489 -380.38489 0.00013084189 3.4768454e-06 6.2516509e-05 0.00032653232 -380.38489 0 15700 -380.38489 -380.38489 -9.4830442e-05 4.4072709e-06 -0.0010506345 0.00076173594 -380.38489 0 15800 -380.38489 -380.38489 6.4168917e-06 6.6769316e-06 5.9883571e-06 6.5853863e-06 -380.38489 0 15900 -380.38489 -380.38489 2.2151944e-08 1.2239796e-08 4.4550961e-08 9.6650755e-09 -380.38489 0 15969 -380.38489 -380.38489 -1.4768575e-09 -1.2044564e-09 -6.9826071e-10 -2.5278556e-09 -380.38489 0 Loop time of 0.314535 on 1 procs for 272 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 = -380.384887814 -380.384887814 -380.384887814 Force two-norm initial, final = 1.01926e-05 3.00531e-12 Force max component initial, final = 4.29132e-06 2.20798e-12 Final line search alpha, max atom move = 1 2.20798e-12 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27599 | 0.27599 | 0.27599 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087969 | 0.0087969 | 0.0087969 | 0.0 | 2.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.10 Other | | 0.02937 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15969 -380.38489 -380.38489 0.00012294718 0.00010203006 1.624557e-05 0.00025056591 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15969 -380.38489 -380.38489 0.00012294718 0.00010203006 1.624557e-05 0.00025056591 -380.38489 0 16000 -380.38489 -380.38489 -0.0012377717 0.00035625865 -0.0030011384 -0.0010684353 -380.38489 0 16100 -380.38489 -380.38489 -3.5003722e-08 -3.2184934e-07 1.4125058e-07 7.5587589e-08 -380.38489 0 16200 -380.38489 -380.38489 -2.3038824e-08 -3.2658343e-08 -2.5486146e-08 -1.0971982e-08 -380.38489 0 16257 -380.38489 -380.38489 1.8898044e-10 -3.8737103e-09 -1.952702e-09 6.3933536e-09 -380.38489 0 Loop time of 0.31758 on 1 procs for 288 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 = -380.384887799 -380.384887799 -380.384887799 Force two-norm initial, final = 1.01911e-05 7.01368e-12 Force max component initial, final = 4.28652e-06 5.58433e-12 Final line search alpha, max atom move = 1 5.58433e-12 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27955 | 0.27955 | 0.27955 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086863 | 0.0086863 | 0.0086863 | 0.0 | 2.74 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.10 Other | | 0.02898 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16257 -380.38489 -380.38489 0.00011496172 0.00020043347 -3.0028412e-05 0.00017448009 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16257 -380.38489 -380.38489 0.00011496172 0.00020043347 -3.0028412e-05 0.00017448009 -380.38489 0 16300 -380.38489 -380.38489 6.927273e-06 0.0003886799 -0.00040364062 3.5742537e-05 -380.38489 0 16400 -380.38489 -380.38489 7.2685571e-09 2.1457991e-08 1.2783589e-08 -1.2435909e-08 -380.38489 0 16500 -380.38489 -380.38489 -6.9313276e-09 -1.0771876e-08 -6.6803655e-09 -3.3417409e-09 -380.38489 0 16565 -380.38489 -380.38489 -5.5437527e-09 -1.7133991e-10 -1.0139021e-08 -6.3208974e-09 -380.38489 0 Loop time of 0.330536 on 1 procs for 308 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 = -380.384887795 -380.384887795 -380.384887795 Force two-norm initial, final = 1.0191e-05 1.12732e-11 Force max component initial, final = 4.28171e-06 8.85602e-12 Final line search alpha, max atom move = 1 8.85602e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2907 | 0.2907 | 0.2907 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092428 | 0.0092428 | 0.0092428 | 0.0 | 2.80 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.09 Other | | 0.03024 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16565 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16565 -380.38489 -380.38489 0.00010696971 0.0002988426 -7.6309358e-05 9.8375891e-05 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16565 -380.38489 -380.38489 0.00010696971 0.0002988426 -7.6309358e-05 9.8375891e-05 -380.38489 0 16600 -380.38489 -380.38489 0.0002362842 0.00029669888 0.00039381002 1.8343704e-05 -380.38489 0 16700 -380.38489 -380.38489 -1.0830075e-09 -5.4501641e-08 -3.3573724e-08 8.4826342e-08 -380.38489 0 16800 -380.38489 -380.38489 6.1286404e-09 -3.5767859e-09 2.8802345e-08 -6.8396381e-09 -380.38489 0 16900 -380.38489 -380.38489 1.2995301e-08 6.3286404e-09 1.9660104e-08 1.299716e-08 -380.38489 0 17000 -380.38489 -380.38489 1.5604937e-09 2.0749366e-09 7.9489214e-10 1.8116525e-09 -380.38489 0 17035 -380.38489 -380.38489 7.3801082e-10 1.9279151e-09 4.9695167e-10 -2.108343e-10 -380.38489 0 Loop time of 0.494584 on 1 procs for 470 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 = -380.384887802 -380.384887802 -380.384887802 Force two-norm initial, final = 1.01922e-05 2.90004e-12 Force max component initial, final = 4.2769e-06 1.68396e-12 Final line search alpha, max atom move = 1 1.68396e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43521 | 0.43521 | 0.43521 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013731 | 0.013731 | 0.013731 | 0.0 | 2.78 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.04505 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17035 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17035 -380.38489 -380.38489 -5.2678532e-05 -0.00016203774 4.3943607e-05 -3.9941467e-05 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17035 -380.38489 -380.38489 -5.2678532e-05 -0.00016203774 4.3943607e-05 -3.9941467e-05 -380.38489 0 17100 -380.38489 -380.38489 1.4713932e-05 3.4279479e-05 -3.7103156e-06 1.3572634e-05 -380.38489 0 17200 -380.38489 -380.38489 1.2572064e-09 8.1990853e-09 -5.1850958e-09 7.5762975e-10 -380.38489 0 17238 -380.38489 -380.38489 3.762774e-09 3.9772864e-09 5.8945968e-09 1.4164388e-09 -380.38489 0 Loop time of 0.236927 on 1 procs for 203 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 = -380.384887797 -380.384887797 -380.384887797 Force two-norm initial, final = 5.09637e-06 8.24475e-12 Force max component initial, final = 2.13787e-06 5.14869e-12 Final line search alpha, max atom move = 1 5.14869e-12 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20785 | 0.20785 | 0.20785 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065527 | 0.0065527 | 0.0065527 | 0.0 | 2.77 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.10 Other | | 0.02225 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17238 -380.38489 -380.38489 -5.467173e-05 -0.00013743387 3.2380822e-05 -5.8962142e-05 -380.38489 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17238 -380.38489 -380.38489 -5.467173e-05 -0.00013743387 3.2380822e-05 -5.8962142e-05 -380.38489 0 17300 -380.38489 -380.38489 -2.219933e-07 -2.9711703e-06 -5.8175467e-06 8.1227371e-06 -380.38489 0 17400 -380.38489 -380.38489 -8.3171422e-10 -6.5263428e-09 -6.9875772e-09 1.1018777e-08 -380.38489 0 17500 -380.38489 -380.38489 1.1823547e-09 9.792941e-10 1.4820354e-09 1.0857345e-09 -380.38489 0 17548 -380.38489 -380.38489 -5.3685847e-09 -5.7562417e-09 -6.1442116e-09 -4.205301e-09 -380.38489 0 Loop time of 0.349807 on 1 procs for 310 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 = -380.384887795 -380.384887795 -380.384887795 Force two-norm initial, final = 5.0959e-06 8.35284e-12 Force max component initial, final = 2.13907e-06 5.36672e-12 Final line search alpha, max atom move = 1 5.36672e-12 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30678 | 0.30678 | 0.30678 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098367 | 0.0098367 | 0.0098367 | 0.0 | 2.81 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.10 Other | | 0.03278 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:20 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 ***********************************************************